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timer.dat
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timer.dat
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Host: Tricias-MacBook-Pro.local
Timers On : Mon Apr 27 13:34:52 2020
Timers Off: Mon Apr 27 13:40:12 2020
Wall Time: 320.17 seconds
Time (seconds)
Module User System Wall Calls
DFH: sparsity prep : 0.050u 0.000s 0.057w 13 calls
DFH: initialize() : 0.267u 0.000s 0.179w 13 calls
DFH: AO Construction : 0.000u 0.000s 0.002w 13 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 13 calls
HF: Form core H : 0.000u 0.033s 0.029w 13 calls
HF: Form S/X : 0.000u 0.000s 0.002w 13 calls
HF: Guess : 0.200u 0.017s 0.122w 13 calls
SAD Guess : 0.167u 0.017s 0.112w 5 calls
HF: Form G : 0.000u 0.000s 0.005w 54 calls
JK: D : 0.000u 0.000s 0.000w 54 calls
JK: USO2AO : 0.000u 0.000s 0.001w 54 calls
JK: JK : 0.000u 0.000s 0.002w 54 calls
DFH: compute_JK() : 0.000u 0.000s 0.002w 54 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.000w 54 calls
DFH: compute_J : 0.000u 0.000s 0.001w 54 calls
DFH: compute_K : 0.000u 0.000s 0.001w 54 calls
JK: AO2USO : 0.000u 0.000s 0.000w 54 calls
HF: Form F : 0.000u 0.000s 0.000w 54 calls
HF: Form D : 0.000u 0.000s 0.000w 54 calls
HF: DIIS : 0.033u 0.000s 0.031w 49 calls
DIISManager::add_entry : 0.000u 0.000s 0.007w 41 calls
DIISManager::extrapolate : 0.000u 0.000s 0.003w 41 calls
bMatrix setup : 0.000u 0.000s 0.001w 41 calls
bMatrix pseudoinverse : 0.000u 0.000s 0.001w 41 calls
New vector : 0.000u 0.000s 0.001w 41 calls
HF: Form C : 0.000u 0.000s 0.001w 49 calls
Grad: V T Perturb : 0.083u 0.033s 0.063w 10 calls
Grad: S : 0.000u 0.000s 0.000w 10 calls
Grad: JK : 0.500u 0.033s 0.321w 10 calls
JKGrad: Amn : 0.083u 0.000s 0.050w 10 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 10 calls
JKGrad: AB : 0.133u 0.000s 0.080w 10 calls
JKGrad: UV : 0.000u 0.000s 0.001w 10 calls
JKGrad: ABx : 0.100u 0.000s 0.059w 10 calls
JKGrad: Amnx : 0.100u 0.000s 0.059w 10 calls
Grad: XC : 0.000u 0.000s 0.000w 10 calls
--------------------------------------------------------------------------------------
DFH: sparsity prep : 0.050u 0.000s 0.057w 13 calls
DFH: initialize() : 0.267u 0.000s 0.179w 13 calls
| DFH: AO Construction : 0.000u 0.000s 0.002w 13 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 13 calls
HF: Form core H : 0.000u 0.033s 0.029w 13 calls
HF: Form S/X : 0.000u 0.000s 0.002w 13 calls
HF: Guess : 0.200u 0.017s 0.122w 13 calls
| SAD Guess : 0.167u 0.017s 0.112w 5 calls
HF: Form G : 0.000u 0.000s 0.005w 54 calls
| JK: D : 0.000u 0.000s 0.000w 54 calls
| JK: USO2AO : 0.000u 0.000s 0.001w 54 calls
| JK: JK : 0.000u 0.000s 0.002w 54 calls
| | DFH: compute_JK() : 0.000u 0.000s 0.002w 54 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 54 calls
| | | DFH: compute_J : 0.000u 0.000s 0.001w 54 calls
| | | DFH: compute_K : 0.000u 0.000s 0.001w 54 calls
| JK: AO2USO : 0.000u 0.000s 0.000w 54 calls
HF: Form F : 0.000u 0.000s 0.000w 54 calls
HF: Form D : 0.000u 0.000s 0.000w 54 calls
HF: DIIS : 0.033u 0.000s 0.031w 49 calls
| DIISManager::add_entry : 0.000u 0.000s 0.007w 41 calls
| DIISManager::extrapolate : 0.000u 0.000s 0.003w 41 calls
| | bMatrix setup : 0.000u 0.000s 0.001w 41 calls
| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 41 calls
| | New vector : 0.000u 0.000s 0.001w 41 calls
HF: Form C : 0.000u 0.000s 0.001w 49 calls
Grad: V T Perturb : 0.083u 0.033s 0.063w 10 calls
Grad: S : 0.000u 0.000s 0.000w 10 calls
Grad: JK : 0.500u 0.033s 0.321w 10 calls
| JKGrad: Amn : 0.083u 0.000s 0.050w 10 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 10 calls
| JKGrad: AB : 0.133u 0.000s 0.080w 10 calls
| JKGrad: UV : 0.000u 0.000s 0.001w 10 calls
| JKGrad: ABx : 0.100u 0.000s 0.059w 10 calls
| JKGrad: Amnx : 0.100u 0.000s 0.059w 10 calls
Grad: XC : 0.000u 0.000s 0.000w 10 calls
**************************************************************************************