Host: red471.cluster.local Timers On : Fri Apr 29 16:26:08 2022 Timers Off: Fri Apr 29 16:41:33 2022 Wall Time: 924.66 seconds Time (seconds) Module User System Wall Calls V: Grid : 81.517u 1.017s 3.796w 4 calls DFH: sparsity prep : 1.767u 0.017s 1.085w 4 calls Libint2ERI::Libint2ERI : 112.200u 2.467s 29.275w 408 calls DFH: initialize() : 364.683u 10.783s 11.806w 4 calls DFH: AO Construction : 100.233u 1.750s 3.069w 4 calls DFH: AO-Met. Contraction : 128.317u 4.133s 4.067w 4 calls HF: Form core H : 19.667u 0.117s 0.597w 4 calls HF: Form S/X : 2.633u 0.083s 0.081w 4 calls HF: Guess : 2.800u 0.217s 0.094w 4 calls SAD Guess : 2.533u 0.217s 0.086w 1 calls HF: Form G : 21874.100u 1947.833s 716.497w 49 calls UV: Form V : 21000.567u 1912.617s 689.102w 49 calls Properties : 9739.200u 1514.983s 339.098w 278258 calls Functional : 1999.167u 126.333s 64.059w 278258 calls V_xc : 10386.917u 274.917s 321.406w 257256 calls JK: D : 1.950u 0.050s 0.060w 49 calls JK: USO2AO : 15.383u 2.250s 0.532w 49 calls JK: JK : 835.967u 26.033s 25.995w 49 calls DFH: compute_JK() : 835.950u 26.017s 25.993w 49 calls DFH: Grabbing AOs : 0.050u 0.000s 0.001w 49 calls DFH: compute_J : 124.750u 4.550s 3.897w 49 calls DFH: compute_K : 472.100u 1.200s 14.236w 49 calls JK: AO2USO : 3.917u 0.633s 0.135w 49 calls HF: Form F : 2.017u 0.100s 0.064w 49 calls HF: Form D : 1.750u 0.050s 0.055w 49 calls HF: DIIS : 64.117u 6.600s 2.155w 48 calls DIISManager::add_entry : 6.833u 0.300s 0.220w 45 calls DIISManager::extrapolate : 48.033u 2.283s 1.536w 45 calls bMatrix setup : 34.350u 1.550s 1.105w 45 calls bMatrix pseudoinverse : 0.133u 0.000s 0.005w 45 calls New vector : 13.417u 0.733s 0.424w 45 calls HF: Form C : 60.500u 1.350s 1.862w 48 calls Grad: V T Perturb : 77.533u 1.750s 2.981w 4 calls Grad: S : 0.917u 0.017s 0.028w 4 calls Grad: JK : 901.933u 23.683s 65.575w 4 calls JKGrad: Amn : 296.650u 8.950s 28.018w 4 calls JKGrad: Awmn : 0.000u 0.000s 0.000w 4 calls JKGrad: AB : 134.650u 4.117s 4.205w 4 calls JKGrad: UV : 38.733u 1.650s 1.222w 4 calls JKGrad: ABx : 17.167u 0.350s 0.531w 4 calls JKGrad: Amnx : 413.750u 8.567s 31.566w 4 calls Grad: XC : 3278.833u 93.533s 101.760w 4 calls V_xc gradient : 1549.683u 39.183s 47.889w 21002 calls -------------------------------------------------------------------------------------- V: Grid : 81.517u 1.017s 3.796w 4 calls DFH: sparsity prep : 1.767u 0.017s 1.085w 4 calls | Libint2ERI::Libint2ERI : 1.167u 0.017s 0.721w 4 calls DFH: initialize() : 364.683u 10.783s 11.806w 4 calls | Libint2ERI::Libint2ERI : 20.317u 0.550s 0.826w 84 calls | DFH: AO Construction : 100.233u 1.750s 3.069w 4 calls | DFH: AO-Met. Contraction : 128.317u 4.133s 4.067w 4 calls HF: Form core H : 19.667u 0.117s 0.597w 4 calls HF: Form S/X : 2.633u 0.083s 0.081w 4 calls HF: Guess : 2.800u 0.217s 0.094w 4 calls | SAD Guess : 2.533u 0.217s 0.086w 1 calls HF: Form G : 21874.100u 1947.833s 716.497w 49 calls | UV: Form V : 21000.567u 1912.617s 689.102w 49 calls | | Properties : 8331.467u 1479.300s 295.585w 257256 calls | | Functional : 1844.800u 117.833s 59.189w 257256 calls | | V_xc : 10386.917u 274.917s 321.406w 257256 calls | JK: D : 1.950u 0.050s 0.060w 49 calls | JK: USO2AO : 15.383u 2.250s 0.532w 49 calls | JK: JK : 835.967u 26.033s 25.995w 49 calls | | DFH: compute_JK() : 835.950u 26.017s 25.993w 49 calls | | | DFH: Grabbing AOs : 0.050u 0.000s 0.001w 49 calls | | | DFH: compute_J : 124.750u 4.550s 3.897w 49 calls | | | DFH: compute_K : 472.100u 1.200s 14.236w 49 calls | JK: AO2USO : 3.917u 0.633s 0.135w 49 calls HF: Form F : 2.017u 0.100s 0.064w 49 calls HF: Form D : 1.750u 0.050s 0.055w 49 calls HF: DIIS : 64.117u 6.600s 2.155w 48 calls | DIISManager::add_entry : 6.833u 0.300s 0.220w 45 calls | DIISManager::extrapolate : 48.033u 2.283s 1.536w 45 calls | | bMatrix setup : 34.350u 1.550s 1.105w 45 calls | | bMatrix pseudoinverse : 0.133u 0.000s 0.005w 45 calls | | New vector : 13.417u 0.733s 0.424w 45 calls HF: Form C : 60.500u 1.350s 1.862w 48 calls Grad: V T Perturb : 77.533u 1.750s 2.981w 4 calls Grad: S : 0.917u 0.017s 0.028w 4 calls Grad: JK : 901.933u 23.683s 65.575w 4 calls | JKGrad: Amn : 296.650u 8.950s 28.018w 4 calls | | Libint2ERI::Libint2ERI : 44.500u 0.933s 13.823w 80 calls | JKGrad: Awmn : 0.000u 0.000s 0.000w 4 calls | JKGrad: AB : 134.650u 4.117s 4.205w 4 calls | | Libint2ERI::Libint2ERI : 0.567u 0.033s 0.028w 80 calls | JKGrad: UV : 38.733u 1.650s 1.222w 4 calls | JKGrad: ABx : 17.167u 0.350s 0.531w 4 calls | | Libint2ERI::Libint2ERI : 1.167u 0.033s 0.036w 80 calls | JKGrad: Amnx : 413.750u 8.567s 31.566w 4 calls | | Libint2ERI::Libint2ERI : 44.483u 0.900s 13.841w 80 calls Grad: XC : 3278.833u 93.533s 101.760w 4 calls | Properties : 1407.733u 35.683s 43.513w 21002 calls | Functional : 154.367u 8.500s 4.870w 21002 calls | V_xc gradient : 1549.683u 39.183s 47.889w 21002 calls **************************************************************************************