Host: c6-1 Timers On : Thu Sep 24 03:27:30 2020 Timers Off: Thu Sep 24 20:47:47 2020 Wall Time: 62416.87 seconds Time (seconds) Module User System Wall Calls Total PK formation time : 223.617u 1.600s 4.748w 1 calls HF: Form core H : 0.883u 0.033s 0.014w 1 calls HF: Form S/X : 3.550u 0.367s 0.067w 1 calls HF: Guess : 117.000u 6.117s 2.688w 1 calls SAD Guess : 116.183u 6.083s 2.675w 1 calls HF: Form G : 103.550u 5.600s 1.641w 14 calls JK: D : 0.067u 0.000s 0.001w 14 calls JK: USO2AO : 0.400u 0.017s 0.007w 14 calls JK: JK : 102.300u 5.533s 1.621w 14 calls PK computes JK : 102.200u 5.533s 1.620w 14 calls JK: AO2USO : 0.300u 0.017s 0.005w 14 calls HF: Form F : 0.267u 0.017s 0.004w 14 calls HF: Form D : 0.100u 0.033s 0.001w 14 calls HF: DIIS : 29.183u 1.650s 0.623w 13 calls DIISManager::add_entry : 25.300u 1.417s 0.559w 13 calls DIISManager::extrapolate : 2.733u 0.167s 0.045w 13 calls bMatrix setup : 1.667u 0.117s 0.027w 13 calls bMatrix pseudoinverse : 0.133u 0.000s 0.002w 13 calls New vector : 0.800u 0.050s 0.013w 13 calls HF: Form C : 3.267u 0.050s 0.050w 13 calls ccenergy : 200247.067u 11223.700s 3228.354w 1 calls F build : 97.700u 6.133s 2.383w 8 calls Wmbej build : 274.483u 18.583s 7.482w 8 calls C->Wmbej : 18.483u 1.283s 0.336w 8 calls F->Wmbej : 107.317u 8.567s 4.689w 8 calls E->Wmbej : 70.333u 4.483s 1.207w 8 calls X->Wmbej : 57.383u 2.950s 0.913w 8 calls Z : 65.150u 4.217s 1.050w 8 calls T2 Build : 1084.650u 69.683s 21.080w 8 calls BT2 : 412.150u 28.600s 10.172w 8 calls ABCD:new : 412.100u 28.600s 10.172w 8 calls ABCD:S : 1409.883u 84.750s 33.135w 77 calls ABCD:A : 1471.000u 94.183s 26.769w 77 calls ABCD:axpy : 269.767u 19.733s 7.056w 77 calls FT2 : 75.850u 4.800s 1.223w 8 calls WmbejT2 : 170.017u 10.433s 2.743w 8 calls CT2 : 252.417u 15.267s 4.066w 8 calls T3_RHF : 3047203.317u 161183.983s 48591.681w 634880 calls X3*Wmnie : 53785.967u 3663.833s 864.667w 634880 calls X3_sort : 141379.033u 9533.950s 2270.056w 634880 calls X3*Wamef : 354790.950u 22999.767s 5750.409w 634880 calls cchbar : 585.300u 37.733s 15.959w 1 calls cceom : 3687340.717u 206615.050s 59104.820w 1 calls HBAR_EXTRA : 27.650u 2.050s 0.669w 1 calls INIT GUESS : 9.950u 1.333s 3.154w 2 calls SIGMA ALL : 3681487.517u 206264.800s 59002.939w 69 calls sigmaSS : 32.733u 2.483s 0.534w 69 calls sigmaSD : 1131.883u 67.600s 18.344w 69 calls FSD : 22.367u 1.917s 0.366w 69 calls WamefSD : 1049.700u 60.950s 17.004w 69 calls WmnieSD : 59.033u 4.500s 0.960w 69 calls sigmaDS : 1976.967u 111.683s 31.686w 69 calls WmaijDS : 149.567u 8.400s 2.377w 69 calls WabejDS : 956.283u 49.600s 15.333w 69 calls WnmjeDS : 94.783u 4.950s 1.510w 69 calls WbmfeDS : 775.000u 48.583s 12.446w 69 calls sigmaDD : 4996.083u 297.417s 97.574w 69 calls FDD : 261.867u 13.733s 4.145w 69 calls WmnijDD : 5.433u 0.317s 0.087w 69 calls WabefDD : 4156.733u 254.450s 84.285w 69 calls WabefDD Z : 3132.383u 196.500s 63.232w 69 calls WmbejDD : 201.133u 9.517s 3.190w 69 calls WmnefDD : 369.267u 19.150s 5.843w 69 calls cc3_HC1 : 16445.200u 1031.833s 324.830w 49 calls cc3_HC1ET1 : 19239.483u 1230.950s 378.373w 49 calls sigmaCC3 : 3637663.433u 203522.617s 58151.574w 49 calls BUILD G : 364.900u 17.617s 5.776w 66 calls CALC RES : 2360.017u 142.517s 38.154w 66 calls RESTART : 55.000u 1.583s 0.852w 8 calls -------------------------------------------------------------------------------------- Total PK formation time : 223.617u 1.600s 4.748w 1 calls HF: Form core H : 0.883u 0.033s 0.014w 1 calls HF: Form S/X : 3.550u 0.367s 0.067w 1 calls HF: Guess : 117.000u 6.117s 2.688w 1 calls | SAD Guess : 116.183u 6.083s 2.675w 1 calls HF: Form G : 103.550u 5.600s 1.641w 14 calls | JK: D : 0.067u 0.000s 0.001w 14 calls | JK: USO2AO : 0.400u 0.017s 0.007w 14 calls | JK: JK : 102.300u 5.533s 1.621w 14 calls | | PK computes JK : 102.200u 5.533s 1.620w 14 calls | JK: AO2USO : 0.300u 0.017s 0.005w 14 calls HF: Form F : 0.267u 0.017s 0.004w 14 calls HF: Form D : 0.100u 0.033s 0.001w 14 calls HF: DIIS : 29.183u 1.650s 0.623w 13 calls | DIISManager::add_entry : 25.300u 1.417s 0.559w 13 calls | DIISManager::extrapolate : 2.733u 0.167s 0.045w 13 calls | | bMatrix setup : 1.667u 0.117s 0.027w 13 calls | | bMatrix pseudoinverse : 0.133u 0.000s 0.002w 13 calls | | New vector : 0.800u 0.050s 0.013w 13 calls HF: Form C : 3.267u 0.050s 0.050w 13 calls ccenergy : 200247.067u 11223.700s 3228.354w 1 calls | F build : 97.700u 6.133s 2.383w 8 calls | Wmbej build : 274.483u 18.583s 7.482w 8 calls | | C->Wmbej : 18.483u 1.283s 0.336w 8 calls | | F->Wmbej : 107.317u 8.567s 4.689w 8 calls | | E->Wmbej : 70.333u 4.483s 1.207w 8 calls | | X->Wmbej : 57.383u 2.950s 0.913w 8 calls | Z : 65.150u 4.217s 1.050w 8 calls | T2 Build : 1084.650u 69.683s 21.080w 8 calls | | BT2 : 412.150u 28.600s 10.172w 8 calls | | | ABCD:new : 412.100u 28.600s 10.172w 8 calls | | | | ABCD:S : 121.400u 8.417s 2.677w 8 calls | | | | ABCD:A : 142.783u 9.450s 2.394w 8 calls | | | | ABCD:axpy : 94.350u 7.517s 4.235w 8 calls | | FT2 : 75.850u 4.800s 1.223w 8 calls | | WmbejT2 : 170.017u 10.433s 2.743w 8 calls | | CT2 : 252.417u 15.267s 4.066w 8 calls | T3_RHF : 154382.767u 8659.550s 2468.365w 32768 calls | X3*Wmnie : 3020.383u 145.550s 47.629w 32768 calls | X3_sort : 7579.533u 393.650s 119.961w 32768 calls | X3*Wamef : 17598.600u 1011.633s 282.763w 32768 calls cchbar : 585.300u 37.733s 15.959w 1 calls cceom : 3687340.717u 206615.050s 59104.820w 1 calls | HBAR_EXTRA : 27.650u 2.050s 0.669w 1 calls | INIT GUESS : 9.950u 1.333s 3.154w 2 calls | SIGMA ALL : 3681487.517u 206264.800s 59002.939w 69 calls | | sigmaSS : 32.733u 2.483s 0.534w 69 calls | | sigmaSD : 1131.883u 67.600s 18.344w 69 calls | | | FSD : 22.367u 1.917s 0.366w 69 calls | | | WamefSD : 1049.700u 60.950s 17.004w 69 calls | | | WmnieSD : 59.033u 4.500s 0.960w 69 calls | | sigmaDS : 1976.967u 111.683s 31.686w 69 calls | | | WmaijDS : 149.567u 8.400s 2.377w 69 calls | | | WabejDS : 956.283u 49.600s 15.333w 69 calls | | | WnmjeDS : 94.783u 4.950s 1.510w 69 calls | | | WbmfeDS : 775.000u 48.583s 12.446w 69 calls | | sigmaDD : 4996.083u 297.417s 97.574w 69 calls | | | FDD : 261.867u 13.733s 4.145w 69 calls | | | WmnijDD : 5.433u 0.317s 0.087w 69 calls | | | WabefDD : 4156.733u 254.450s 84.285w 69 calls | | | | WabefDD Z : 3132.383u 196.500s 63.232w 69 calls | | | | | ABCD:S : 1288.483u 76.333s 30.458w 69 calls | | | | | ABCD:A : 1328.217u 84.733s 24.375w 69 calls | | | | | ABCD:axpy : 175.417u 12.217s 2.822w 69 calls | | | WmbejDD : 201.133u 9.517s 3.190w 69 calls | | | WmnefDD : 369.267u 19.150s 5.843w 69 calls | | cc3_HC1 : 16445.200u 1031.833s 324.830w 49 calls | | cc3_HC1ET1 : 19239.483u 1230.950s 378.373w 49 calls | | sigmaCC3 : 3637663.433u 203522.617s 58151.574w 49 calls | | | T3_RHF : 2892820.550u 152524.433s 46123.316w 602112 calls | | | X3*Wmnie : 50765.583u 3518.283s 817.038w 602112 calls | | | X3_sort : 133799.500u 9140.300s 2150.095w 602112 calls | | | X3*Wamef : 337192.350u 21988.133s 5467.646w 602112 calls | BUILD G : 364.900u 17.617s 5.776w 66 calls | CALC RES : 2360.017u 142.517s 38.154w 66 calls | RESTART : 55.000u 1.583s 0.852w 8 calls **************************************************************************************