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HOH.out
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HOH.out
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Entering Link 1 = C:\G09W\l1.exe PID= 14736.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
05-Jul-2014
******************************************
%chk=F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk
---------------------------------
# rhf/6-31+g(d) opt=ModRed nosymm
---------------------------------
1/18=120,19=15,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/30=1/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/5=1,6=6,7=11,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7/30=1/1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------------
Water relaxed PES scan
----------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O -0.36505 0.14201 0.
H -0.36505 1.10201 0.
H 0.34205 -0.10801 0.
The following ModRedundant input section has been read:
B 1 2 F
A 2 1 3 F
B 1 3 S 20 0.0500
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 Frozen !
! R2 R(1,3) 0.75 Scan !
! A1 A(2,1,3) 109.4731 Frozen !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of optimizations in scan= 21
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.365049 0.142012 0.000000
2 1 0 -0.365049 1.102012 0.000000
3 1 0 0.342049 -0.108012 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 0.750000 1.401480 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 1263.3802366 486.3772801 351.1797705
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 10.4319516348 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.20D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883746.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -75.9473880240 A.U. after 10 cycles
NFock= 10 Conv=0.76D-08 -V/T= 1.9947
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.55744 -1.42717 -0.79400 -0.59174 -0.51851
Alpha virt. eigenvalues -- 0.14365 0.21202 0.25069 0.25138 0.36256
Alpha virt. eigenvalues -- 0.46024 1.25509 1.30329 1.40232 1.40351
Alpha virt. eigenvalues -- 1.47581 1.64722 1.98747 1.99796 2.04368
Alpha virt. eigenvalues -- 2.71254 3.32389 4.18562
Condensed to atoms (all electrons):
1 2 3
1 O 8.451872 0.261845 0.266503
2 H 0.261845 0.271417 -0.022766
3 H 0.266503 -0.022766 0.265548
Mulliken charges:
1
1 O -0.980219
2 H 0.489504
3 H 0.490715
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): <R**2>= 23.2263
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.5940 Y= 1.4241 Z= 0.0000 Tot= 2.1375
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.7958 YY= -4.0491 ZZ= -7.4084
XY= -0.9842 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7114 YY= 2.0353 ZZ= -1.3240
XY= -0.9842 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 7.2263 YYY= -0.7363 ZZZ= 0.0000 XYY= 1.2919
XXY= -0.7873 XXZ= 0.0000 XZZ= 2.6145 YZZ= -1.3317
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.6678 YYYY= -4.6907 ZZZZ= -6.3955 XXXY= 0.8790
XXXZ= 0.0000 YYYX= 0.0053 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7088 XXZZ= -2.9524 YYZZ= -2.4495
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4169
N-N= 1.043195163478D+01 E-N=-2.013366223021D+02 KE= 7.635567129322D+01
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.451742436 0.177433126 0.000000000
2 1 0.000655635 -0.018822948 0.000000000
3 1 0.451086802 -0.158610178 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.451742436 RMS 0.227191786
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.478158747 RMS 0.276279753
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 1 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01882 0.00000 0.00000 0.00000 1.81414
R2 1.41729 0.47816 0.00000 0.00000 0.00000 1.41729
A1 1.91067 -0.00119 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy= 0.000000D+00
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0188 !
! R2 R(1,3) 0.75 -DE/DX = 0.4782 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.0012 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04175849 RMS(Int)= 0.00048082
Iteration 2 RMS(Cart)= 0.00038748 RMS(Int)= 0.00000012
Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.383695 0.150799 0.000000
2 1 0 -0.371428 1.110721 0.000000
3 1 0 0.367074 -0.125509 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 0.800000 1.440017 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 1148.2620572 470.3367312 333.6650357
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 10.0690620690 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.36D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.028551 0.006309 0.000000
Rot= 0.999989 0.000000 0.000000 0.004795 Ang= 0.55 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883732.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -75.9833179752 A.U. after 10 cycles
NFock= 10 Conv=0.30D-08 -V/T= 1.9976
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.276918879 0.116723427 0.000000000
2 1 0.001574825 -0.017690170 0.000000000
3 1 0.275344055 -0.099033256 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.276918879 RMS 0.139938788
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.292604280 RMS 0.169253376
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 2 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01767 0.00000 0.00000 0.00000 1.81414
R2 1.51178 0.29260 0.00000 0.00000 0.00000 1.51178
A1 1.91067 -0.00327 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy= 0.000000D+00
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0177 !
! R2 R(1,3) 0.8 -DE/DX = 0.2926 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.0033 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04190553 RMS(Int)= 0.00042943
Iteration 2 RMS(Cart)= 0.00035880 RMS(Int)= 0.00000010
Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.402009 0.159845 0.000000
2 1 0 -0.378107 1.119547 0.000000
3 1 0 0.392066 -0.143380 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 0.850000 1.479240 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 1057.3231448 452.4642744 316.8664300
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.7480373028 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.53D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.028015 0.006700 0.000000
Rot= 0.999990 0.000000 0.000000 0.004547 Ang= 0.52 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883732.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -76.0043261218 A.U. after 10 cycles
NFock= 10 Conv=0.34D-08 -V/T= 2.0000
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.152745646 0.070465154 0.000000000
2 1 0.002584170 -0.016751963 0.000000000
3 1 0.150161476 -0.053713191 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.152745646 RMS 0.077472183
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.159443068 RMS 0.092610338
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 3 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01668 0.00000 0.00000 0.00000 1.81414
R2 1.60627 0.15944 0.00000 0.00000 0.00000 1.60627
A1 1.91067 -0.00544 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-7.080695D-17
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0167 !
! R2 R(1,3) 0.85 -DE/DX = 0.1594 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.0054 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04204458 RMS(Int)= 0.00038483
Iteration 2 RMS(Cart)= 0.00033225 RMS(Int)= 0.00000008
Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.420008 0.169119 0.000000
2 1 0 -0.385071 1.128483 0.000000
3 1 0 0.417030 -0.161590 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 0.900000 1.519097 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 985.5173655 432.9927094 300.8239714
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.4619574416 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.68D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.027507 0.007065 0.000000
Rot= 0.999991 0.000000 0.000000 0.004312 Ang= 0.49 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883732.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -76.0146348305 A.U. after 10 cycles
NFock= 10 Conv=0.38D-08 -V/T= 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.064925032 0.035310975 0.000000000
2 1 0.003658724 -0.015964719 0.000000000
3 1 0.061266309 -0.019346257 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.064925032 RMS 0.033096192
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.064089077 RMS 0.038370145
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 4 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01582 0.00000 0.00000 0.00000 1.81414
R2 1.70075 0.06409 0.00000 0.00000 0.00000 1.70075
A1 1.91067 -0.00769 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-1.774360D-17
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0158 !
! R2 R(1,3) 0.9 -DE/DX = 0.0641 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.0077 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04217579 RMS(Int)= 0.00034595
Iteration 2 RMS(Cart)= 0.00030774 RMS(Int)= 0.00000006
Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.437710 0.178596 0.000000
2 1 0 -0.392307 1.137522 0.000000
3 1 0 0.441967 -0.180106 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 0.950000 1.559538 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 928.8704202 412.3134861 285.5580053
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2053559517 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.81D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.027025 0.007405 0.000000
Rot= 0.999992 0.000000 0.000000 0.004092 Ang= 0.47 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883732.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -76.0172962884 A.U. after 10 cycles
NFock= 10 Conv=0.42D-08 -V/T= 2.0035
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.003263894 0.008686322 0.000000000
2 1 0.004772995 -0.015294048 0.000000000
3 1 -0.001509100 0.006607726 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.015294048 RMS 0.006572113
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.015051194 RMS 0.010660182
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 5 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01505 0.00000 0.00000 0.00000 1.81414
R2 1.79524 -0.00389 0.00000 0.00000 0.00000 1.79524
A1 1.91067 -0.00996 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-4.833266D-19
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0151 !
! R2 R(1,3) 0.95 -DE/DX = -0.0039 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.01 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04229937 RMS(Int)= 0.00031192
Iteration 2 RMS(Cart)= 0.00028515 RMS(Int)= 0.00000005
Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.455133 0.188253 0.000000
2 1 0 -0.399799 1.146657 0.000000
3 1 0 0.466883 -0.198899 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 1.000000 1.600519 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 884.1731503 390.9242043 271.0731725
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.9738562973 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.92D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.026569 0.007721 0.000000
Rot= 0.999992 0.000000 0.000000 0.003884 Ang= 0.45 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883718.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -76.0145227345 A.U. after 10 cycles
NFock= 10 Conv=0.47D-08 -V/T= 2.0047
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.039547947 -0.011387459 0.000000000
2 1 0.005900971 -0.014713310 0.000000000
3 1 -0.045448918 0.026100769 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.045448918 RMS 0.022832413
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.052009595 RMS 0.031939295
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 6 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01435 0.00000 0.00000 0.00000 1.81414
R2 1.88973 -0.05201 0.00000 0.00000 0.00000 1.88973
A1 1.91067 -0.01223 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-9.305130D-18
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0143 !
! R2 R(1,3) 1.0 -DE/DX = -0.052 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.0122 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04241561 RMS(Int)= 0.00028203
Iteration 2 RMS(Cart)= 0.00026435 RMS(Int)= 0.00000005
Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.472293 0.198070 0.000000
2 1 0 -0.407535 1.155884 0.000000
3 1 0 0.491779 -0.217942 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 1.050000 1.642000 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 848.8194290 369.3481884 257.3618884
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.7639124715 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 2.02D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.026138 0.008017 0.000000
Rot= 0.999993 0.000000 0.000000 0.003688 Ang= 0.42 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883703.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -76.0079217076 A.U. after 10 cycles
NFock= 10 Conv=0.52D-08 -V/T= 2.0057
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.068757056 -0.026421414 0.000000000
2 1 0.007017213 -0.014202065 0.000000000
3 1 -0.075774270 0.040623479 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.075774270 RMS 0.038105950
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.085668268 RMS 0.050777723
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 7 out of 21
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 1.43430
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 -0.01370 0.00000 0.00000 0.00000 1.81414
R2 1.98421 -0.08567 0.00000 0.00000 0.00000 1.98421
A1 1.91067 -0.01444 0.00000 0.00000 0.00000 1.91067
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-3.206135D-18
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.96 -DE/DX = -0.0137 !
! R2 R(1,3) 1.05 -DE/DX = -0.0857 !
! A1 A(2,1,3) 109.4731 -DE/DX = -0.0144 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04252483 RMS(Int)= 0.00025567
Iteration 2 RMS(Cart)= 0.00024522 RMS(Int)= 0.00000004
Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.489206 0.208029 0.000000
2 1 0 -0.415501 1.165195 0.000000
3 1 0 0.516657 -0.237213 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 1.100000 1.683944 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 820.7149579 348.0584355 244.4073127
Standard basis: 6-31+G(d) (6D, 7F)
23 basis functions, 40 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.5726203412 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 2.08D-02 NBF= 23
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\water\Scan\HOH_scan.chk"
B after Tr= -0.025731 0.008292 0.000000
Rot= 0.999994 0.000000 0.000000 0.003505 Ang= 0.40 deg.
ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=883703.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -75.9986654734 A.U. after 10 cycles
NFock= 10 Conv=0.57D-08 -V/T= 2.0064
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.088128962 -0.037563281 0.000000000