Threads set to 8 by Python driver. Memory set to 279.397 GiB by Python driver. Scratch directory: /tmp/ *** tstart() called on compute26 *** at Thu Dec 30 12:44:03 2021 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 111 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 8, 27, 48, 67 entry N line 128 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 44 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 145 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 286102 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.919800886171 2.420637846610 0.073857403935 12.000000000000 C -1.857735246171 2.425506436610 1.472741593935 12.000000000000 C -1.812073886171 1.247643806610 2.204445243935 12.000000000000 C -1.848120856171 0.001255956610 1.508044483935 12.000000000000 C -1.911280846171 0.001325436610 0.087368703935 12.000000000000 C -1.937796706171 1.230005696610 -0.617524166065 12.000000000000 C -1.966423516171 1.246708006610 -2.097605656065 12.000000000000 N -1.978062966171 0.001459896610 -2.707673656065 14.003074004430 C -1.967892226171 -1.243870053390 -2.097695596065 12.000000000000 C -1.938779316171 -1.227306363390 -0.617587696065 12.000000000000 C -1.921541696171 -2.417952033390 0.073772713935 12.000000000000 C -1.858982846171 -2.423184173390 1.472641303935 12.000000000000 C -1.812274836171 -1.245281703390 2.204219163935 12.000000000000 C -1.717407516171 -1.245376843390 3.675572363935 12.000000000000 C -1.673501696171 0.001036846610 4.370080433935 12.000000000000 C -1.718214656171 1.247573386610 3.675869543935 12.000000000000 C -1.656464626171 2.424918156610 4.405810163935 12.000000000000 C -1.556178976171 2.420497756610 5.802929353935 12.000000000000 C -1.514196186171 1.229481966610 6.491345153935 12.000000000000 C -1.570425406171 0.000915966610 5.787958603935 12.000000000000 C -1.512620846171 -1.227805033390 6.490931683935 12.000000000000 C -1.553187116171 -2.418701333390 5.802227753935 12.000000000000 C -1.653948646171 -2.422868753390 4.405138163935 12.000000000000 H -1.670628336171 -3.386090613390 3.899628943935 1.007825032230 H -1.499219466171 -3.352322823390 6.362738623935 1.007825032230 C -1.392695926171 -1.244287943390 7.968232923935 12.000000000000 N -1.361623726171 0.000628966610 8.577467373935 14.003074004430 C -1.394591856171 1.245726176610 7.968691003935 12.000000000000 O -1.319908586171 2.262263336610 8.630599503935 15.994914619570 H -1.268323176171 0.000522116610 9.587778163935 1.007825032230 O -1.316220356171 -2.260938163390 8.629763083935 15.994914619570 H -1.503621866171 3.354037626610 6.363707363935 1.007825032230 H -1.674265126171 3.388267066610 3.900592013935 1.007825032230 H -1.837273786171 -3.385952303390 1.978982743935 1.007825032230 H -1.948301466171 -3.351647123390 -0.488818696065 1.007825032230 O -1.973847116171 -2.260295803390 -2.765797646065 15.994914619570 H -1.996459006171 0.001489046610 -3.722263056065 1.007825032230 O -1.970710296171 2.263200806610 -2.765623276065 15.994914619570 H -1.835511976171 3.388225856610 1.979138983935 1.007825032230 H -1.945640206171 3.354426756610 -0.488639756065 1.007825032230 C 1.551329553829 2.418622106610 -5.802339416065 12.000000000000 C 1.652281533829 2.422628236610 -4.405260486065 12.000000000000 C 1.716739113829 1.245338706610 -3.675486756065 12.000000000000 C 1.673497533829 -0.001016323390 -4.370095486065 12.000000000000 C 1.570421133829 -0.000990473390 -5.787999296065 12.000000000000 C 1.511648123829 1.227672826610 -6.491004026065 12.000000000000 C 1.391573223829 1.244036216610 -7.968296316065 12.000000000000 N 1.361641823829 -0.000932843390 -8.577462656065 14.003074004430 C 1.395774423829 -1.245989043390 -7.968665036065 12.000000000000 C 1.515197613829 -1.229654923390 -6.491296446065 12.000000000000 C 1.558052303829 -2.420597733390 -5.802838006065 12.000000000000 C 1.658121023829 -2.424847213390 -4.405691356065 12.000000000000 C 1.718868303829 -1.247453273390 -3.675749356065 12.000000000000 C 1.812332693829 -1.247597963390 -2.204302536065 12.000000000000 C 1.848114873829 -0.001103053390 -1.508037706065 12.000000000000 C 1.812017963829 1.245440916610 -2.204158216065 12.000000000000 C 1.858839723829 2.423356986610 -1.472606096065 12.000000000000 C 1.921580093829 2.418098396610 -0.073752566065 12.000000000000 C 1.938811693829 1.227447896610 0.617627523935 12.000000000000 C 1.911262783829 -0.001139853390 -0.087393766065 12.000000000000 C 1.937726103829 -1.229816513390 0.617486253935 12.000000000000 C 1.919734613829 -2.420439563390 -0.073913736065 12.000000000000 C 1.857869273829 -2.425608643390 -1.472803566065 12.000000000000 H 1.835686183829 -3.388354693390 -1.979173966065 1.007825032230 H 1.945467353829 -3.354184523390 0.488656113935 1.007825032230 C 1.966244253829 -1.246506983390 2.097568573935 12.000000000000 N 1.978032253829 -0.001277353390 2.707696763935 14.003074004430 C 1.968024363829 1.244056416610 2.097721353935 12.000000000000 O 1.974182843829 2.260498996610 2.765795513935 15.994914619570 H 1.996429143829 -0.001343423390 3.722286043935 1.007825032230 O 1.970326163829 -2.263021093390 2.765552173935 15.994914619570 H 1.948446393829 3.351801896610 0.488817233935 1.007825032230 H 1.837099733829 3.386139276610 -1.978912426065 1.007825032230 H 1.676608143829 -3.388147873390 -3.900399526065 1.007825032230 H 1.506323923829 -3.354196983390 -6.363590086065 1.007825032230 O 1.322194183829 -2.262583973390 -8.630601546065 15.994914619570 H 1.268365943829 -0.000965463390 -9.587773296065 1.007825032230 O 1.314050183829 2.260593096610 -8.629858156065 15.994914619570 H 1.668257973829 3.385849136610 -3.899763126065 1.007825032230 H 1.496552283829 3.352234776610 -6.362796906065 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00412 B = 0.00082 C = 0.00080 [cm^-1] Rotational constants: A = 123.47617 B = 24.69754 C = 23.85758 [MHz] Nuclear repulsion = 8224.877061464780127 Charge = 0 Multiplicity = 1 Electrons = 400 Nalpha = 200 Nbeta = 200 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 400 Number of basis functions: 940 Number of Cartesian functions: 940 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: LRC-WPBEH <= LRC-wPBEh Hyb-GGA Exchange-Correlation Functional M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (10.1063/1.3073302) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.8000 HJS screened exchange PBE version [omega = 0.1300] => Exact (HF) Exchange <= 0.8000 HF,LR [omega = 0.1300] 0.2000 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_LRC_WPBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1575943 Total Blocks = 11094 Max Points = 256 Max Functions = 502 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G* AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 121 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8, 27, 48, 67 entry N line 171 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 51 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 221 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 52.508 GiB; user supplied 197.994 GiB. Using in-core AOs. Threads set to 20 by Python driver. Memory set to 279.397 GiB by Python driver. Scratch directory: /tmp/ *** tstart() called on compute47 *** at Thu Dec 30 13:07:56 2021 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 111 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 8, 27, 48, 67 entry N line 128 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 44 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 145 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 20 Threads, 286102 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.919800886171 2.420637846610 0.073857403935 12.000000000000 C -1.857735246171 2.425506436610 1.472741593935 12.000000000000 C -1.812073886171 1.247643806610 2.204445243935 12.000000000000 C -1.848120856171 0.001255956610 1.508044483935 12.000000000000 C -1.911280846171 0.001325436610 0.087368703935 12.000000000000 C -1.937796706171 1.230005696610 -0.617524166065 12.000000000000 C -1.966423516171 1.246708006610 -2.097605656065 12.000000000000 N -1.978062966171 0.001459896610 -2.707673656065 14.003074004430 C -1.967892226171 -1.243870053390 -2.097695596065 12.000000000000 C -1.938779316171 -1.227306363390 -0.617587696065 12.000000000000 C -1.921541696171 -2.417952033390 0.073772713935 12.000000000000 C -1.858982846171 -2.423184173390 1.472641303935 12.000000000000 C -1.812274836171 -1.245281703390 2.204219163935 12.000000000000 C -1.717407516171 -1.245376843390 3.675572363935 12.000000000000 C -1.673501696171 0.001036846610 4.370080433935 12.000000000000 C -1.718214656171 1.247573386610 3.675869543935 12.000000000000 C -1.656464626171 2.424918156610 4.405810163935 12.000000000000 C -1.556178976171 2.420497756610 5.802929353935 12.000000000000 C -1.514196186171 1.229481966610 6.491345153935 12.000000000000 C -1.570425406171 0.000915966610 5.787958603935 12.000000000000 C -1.512620846171 -1.227805033390 6.490931683935 12.000000000000 C -1.553187116171 -2.418701333390 5.802227753935 12.000000000000 C -1.653948646171 -2.422868753390 4.405138163935 12.000000000000 H -1.670628336171 -3.386090613390 3.899628943935 1.007825032230 H -1.499219466171 -3.352322823390 6.362738623935 1.007825032230 C -1.392695926171 -1.244287943390 7.968232923935 12.000000000000 N -1.361623726171 0.000628966610 8.577467373935 14.003074004430 C -1.394591856171 1.245726176610 7.968691003935 12.000000000000 O -1.319908586171 2.262263336610 8.630599503935 15.994914619570 H -1.268323176171 0.000522116610 9.587778163935 1.007825032230 O -1.316220356171 -2.260938163390 8.629763083935 15.994914619570 H -1.503621866171 3.354037626610 6.363707363935 1.007825032230 H -1.674265126171 3.388267066610 3.900592013935 1.007825032230 H -1.837273786171 -3.385952303390 1.978982743935 1.007825032230 H -1.948301466171 -3.351647123390 -0.488818696065 1.007825032230 O -1.973847116171 -2.260295803390 -2.765797646065 15.994914619570 H -1.996459006171 0.001489046610 -3.722263056065 1.007825032230 O -1.970710296171 2.263200806610 -2.765623276065 15.994914619570 H -1.835511976171 3.388225856610 1.979138983935 1.007825032230 H -1.945640206171 3.354426756610 -0.488639756065 1.007825032230 C 1.551329553829 2.418622106610 -5.802339416065 12.000000000000 C 1.652281533829 2.422628236610 -4.405260486065 12.000000000000 C 1.716739113829 1.245338706610 -3.675486756065 12.000000000000 C 1.673497533829 -0.001016323390 -4.370095486065 12.000000000000 C 1.570421133829 -0.000990473390 -5.787999296065 12.000000000000 C 1.511648123829 1.227672826610 -6.491004026065 12.000000000000 C 1.391573223829 1.244036216610 -7.968296316065 12.000000000000 N 1.361641823829 -0.000932843390 -8.577462656065 14.003074004430 C 1.395774423829 -1.245989043390 -7.968665036065 12.000000000000 C 1.515197613829 -1.229654923390 -6.491296446065 12.000000000000 C 1.558052303829 -2.420597733390 -5.802838006065 12.000000000000 C 1.658121023829 -2.424847213390 -4.405691356065 12.000000000000 C 1.718868303829 -1.247453273390 -3.675749356065 12.000000000000 C 1.812332693829 -1.247597963390 -2.204302536065 12.000000000000 C 1.848114873829 -0.001103053390 -1.508037706065 12.000000000000 C 1.812017963829 1.245440916610 -2.204158216065 12.000000000000 C 1.858839723829 2.423356986610 -1.472606096065 12.000000000000 C 1.921580093829 2.418098396610 -0.073752566065 12.000000000000 C 1.938811693829 1.227447896610 0.617627523935 12.000000000000 C 1.911262783829 -0.001139853390 -0.087393766065 12.000000000000 C 1.937726103829 -1.229816513390 0.617486253935 12.000000000000 C 1.919734613829 -2.420439563390 -0.073913736065 12.000000000000 C 1.857869273829 -2.425608643390 -1.472803566065 12.000000000000 H 1.835686183829 -3.388354693390 -1.979173966065 1.007825032230 H 1.945467353829 -3.354184523390 0.488656113935 1.007825032230 C 1.966244253829 -1.246506983390 2.097568573935 12.000000000000 N 1.978032253829 -0.001277353390 2.707696763935 14.003074004430 C 1.968024363829 1.244056416610 2.097721353935 12.000000000000 O 1.974182843829 2.260498996610 2.765795513935 15.994914619570 H 1.996429143829 -0.001343423390 3.722286043935 1.007825032230 O 1.970326163829 -2.263021093390 2.765552173935 15.994914619570 H 1.948446393829 3.351801896610 0.488817233935 1.007825032230 H 1.837099733829 3.386139276610 -1.978912426065 1.007825032230 H 1.676608143829 -3.388147873390 -3.900399526065 1.007825032230 H 1.506323923829 -3.354196983390 -6.363590086065 1.007825032230 O 1.322194183829 -2.262583973390 -8.630601546065 15.994914619570 H 1.268365943829 -0.000965463390 -9.587773296065 1.007825032230 O 1.314050183829 2.260593096610 -8.629858156065 15.994914619570 H 1.668257973829 3.385849136610 -3.899763126065 1.007825032230 H 1.496552283829 3.352234776610 -6.362796906065 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00412 B = 0.00082 C = 0.00080 [cm^-1] Rotational constants: A = 123.47617 B = 24.69754 C = 23.85758 [MHz] Nuclear repulsion = 8224.877061464780127 Charge = 0 Multiplicity = 1 Electrons = 400 Nalpha = 200 Nbeta = 200 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 400 Number of basis functions: 940 Number of Cartesian functions: 940 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: LRC-WPBEH <= LRC-wPBEh Hyb-GGA Exchange-Correlation Functional M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (10.1063/1.3073302) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.8000 HJS screened exchange PBE version [omega = 0.1300] => Exact (HF) Exchange <= 0.8000 HF,LR [omega = 0.1300] 0.2000 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_LRC_WPBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1575943 Total Blocks = 11094 Max Points = 256 Max Functions = 502 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G* AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 121 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8, 27, 48, 67 entry N line 171 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 51 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 221 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 52.587 GiB; user supplied 197.994 GiB. Using in-core AOs. Threads set to 20 by Python driver. Memory set to 279.397 GiB by Python driver. Scratch directory: /tmp/ *** tstart() called on compute47 *** at Thu Dec 30 13:12:40 2021 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 111 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 8, 27, 48, 67 entry N line 128 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 44 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 145 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 20 Threads, 286102 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.919800886171 2.420637846610 0.073857403935 12.000000000000 C -1.857735246171 2.425506436610 1.472741593935 12.000000000000 C -1.812073886171 1.247643806610 2.204445243935 12.000000000000 C -1.848120856171 0.001255956610 1.508044483935 12.000000000000 C -1.911280846171 0.001325436610 0.087368703935 12.000000000000 C -1.937796706171 1.230005696610 -0.617524166065 12.000000000000 C -1.966423516171 1.246708006610 -2.097605656065 12.000000000000 N -1.978062966171 0.001459896610 -2.707673656065 14.003074004430 C -1.967892226171 -1.243870053390 -2.097695596065 12.000000000000 C -1.938779316171 -1.227306363390 -0.617587696065 12.000000000000 C -1.921541696171 -2.417952033390 0.073772713935 12.000000000000 C -1.858982846171 -2.423184173390 1.472641303935 12.000000000000 C -1.812274836171 -1.245281703390 2.204219163935 12.000000000000 C -1.717407516171 -1.245376843390 3.675572363935 12.000000000000 C -1.673501696171 0.001036846610 4.370080433935 12.000000000000 C -1.718214656171 1.247573386610 3.675869543935 12.000000000000 C -1.656464626171 2.424918156610 4.405810163935 12.000000000000 C -1.556178976171 2.420497756610 5.802929353935 12.000000000000 C -1.514196186171 1.229481966610 6.491345153935 12.000000000000 C -1.570425406171 0.000915966610 5.787958603935 12.000000000000 C -1.512620846171 -1.227805033390 6.490931683935 12.000000000000 C -1.553187116171 -2.418701333390 5.802227753935 12.000000000000 C -1.653948646171 -2.422868753390 4.405138163935 12.000000000000 H -1.670628336171 -3.386090613390 3.899628943935 1.007825032230 H -1.499219466171 -3.352322823390 6.362738623935 1.007825032230 C -1.392695926171 -1.244287943390 7.968232923935 12.000000000000 N -1.361623726171 0.000628966610 8.577467373935 14.003074004430 C -1.394591856171 1.245726176610 7.968691003935 12.000000000000 O -1.319908586171 2.262263336610 8.630599503935 15.994914619570 H -1.268323176171 0.000522116610 9.587778163935 1.007825032230 O -1.316220356171 -2.260938163390 8.629763083935 15.994914619570 H -1.503621866171 3.354037626610 6.363707363935 1.007825032230 H -1.674265126171 3.388267066610 3.900592013935 1.007825032230 H -1.837273786171 -3.385952303390 1.978982743935 1.007825032230 H -1.948301466171 -3.351647123390 -0.488818696065 1.007825032230 O -1.973847116171 -2.260295803390 -2.765797646065 15.994914619570 H -1.996459006171 0.001489046610 -3.722263056065 1.007825032230 O -1.970710296171 2.263200806610 -2.765623276065 15.994914619570 H -1.835511976171 3.388225856610 1.979138983935 1.007825032230 H -1.945640206171 3.354426756610 -0.488639756065 1.007825032230 C 1.551329553829 2.418622106610 -5.802339416065 12.000000000000 C 1.652281533829 2.422628236610 -4.405260486065 12.000000000000 C 1.716739113829 1.245338706610 -3.675486756065 12.000000000000 C 1.673497533829 -0.001016323390 -4.370095486065 12.000000000000 C 1.570421133829 -0.000990473390 -5.787999296065 12.000000000000 C 1.511648123829 1.227672826610 -6.491004026065 12.000000000000 C 1.391573223829 1.244036216610 -7.968296316065 12.000000000000 N 1.361641823829 -0.000932843390 -8.577462656065 14.003074004430 C 1.395774423829 -1.245989043390 -7.968665036065 12.000000000000 C 1.515197613829 -1.229654923390 -6.491296446065 12.000000000000 C 1.558052303829 -2.420597733390 -5.802838006065 12.000000000000 C 1.658121023829 -2.424847213390 -4.405691356065 12.000000000000 C 1.718868303829 -1.247453273390 -3.675749356065 12.000000000000 C 1.812332693829 -1.247597963390 -2.204302536065 12.000000000000 C 1.848114873829 -0.001103053390 -1.508037706065 12.000000000000 C 1.812017963829 1.245440916610 -2.204158216065 12.000000000000 C 1.858839723829 2.423356986610 -1.472606096065 12.000000000000 C 1.921580093829 2.418098396610 -0.073752566065 12.000000000000 C 1.938811693829 1.227447896610 0.617627523935 12.000000000000 C 1.911262783829 -0.001139853390 -0.087393766065 12.000000000000 C 1.937726103829 -1.229816513390 0.617486253935 12.000000000000 C 1.919734613829 -2.420439563390 -0.073913736065 12.000000000000 C 1.857869273829 -2.425608643390 -1.472803566065 12.000000000000 H 1.835686183829 -3.388354693390 -1.979173966065 1.007825032230 H 1.945467353829 -3.354184523390 0.488656113935 1.007825032230 C 1.966244253829 -1.246506983390 2.097568573935 12.000000000000 N 1.978032253829 -0.001277353390 2.707696763935 14.003074004430 C 1.968024363829 1.244056416610 2.097721353935 12.000000000000 O 1.974182843829 2.260498996610 2.765795513935 15.994914619570 H 1.996429143829 -0.001343423390 3.722286043935 1.007825032230 O 1.970326163829 -2.263021093390 2.765552173935 15.994914619570 H 1.948446393829 3.351801896610 0.488817233935 1.007825032230 H 1.837099733829 3.386139276610 -1.978912426065 1.007825032230 H 1.676608143829 -3.388147873390 -3.900399526065 1.007825032230 H 1.506323923829 -3.354196983390 -6.363590086065 1.007825032230 O 1.322194183829 -2.262583973390 -8.630601546065 15.994914619570 H 1.268365943829 -0.000965463390 -9.587773296065 1.007825032230 O 1.314050183829 2.260593096610 -8.629858156065 15.994914619570 H 1.668257973829 3.385849136610 -3.899763126065 1.007825032230 H 1.496552283829 3.352234776610 -6.362796906065 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00412 B = 0.00082 C = 0.00080 [cm^-1] Rotational constants: A = 123.47617 B = 24.69754 C = 23.85758 [MHz] Nuclear repulsion = 8224.877061464780127 Charge = 0 Multiplicity = 1 Electrons = 400 Nalpha = 200 Nbeta = 200 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 400 Number of basis functions: 940 Number of Cartesian functions: 940 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: LRC-WPBEH <= LRC-wPBEh Hyb-GGA Exchange-Correlation Functional M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (10.1063/1.3073302) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.8000 HJS screened exchange PBE version [omega = 0.1300] => Exact (HF) Exchange <= 0.8000 HF,LR [omega = 0.1300] 0.2000 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_LRC_WPBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1575943 Total Blocks = 11094 Max Points = 256 Max Functions = 502 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G* AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 121 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8, 27, 48, 67 entry N line 171 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 51 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 221 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 52.587 GiB; user supplied 197.994 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 1.300E-01 OpenMP threads: 20 Memory [MiB]: 202745 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 50.8370 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G* AUX) Blend: CC-PVDZ-JKFIT Number of shells: 1620 Number of basis functions: 5360 Number of Cartesian functions: 5360 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 11.553 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6033071487E-05. Reciprocal condition number of the overlap matrix is 1.1800130328E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 940 940 ------------------------- Total 940 940 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2658.93318447205957 -2.65893e+03 0.00000e+00 @DF-RKS iter 1: -2658.08026128079246 8.52923e-01 1.89897e-03 DIIS @DF-RKS iter 2: -2657.65531123721257 4.24950e-01 2.37206e-03 DIIS @DF-RKS iter 3: -2659.33089297065908 -1.67558e+00 5.81154e-04 DIIS @DF-RKS iter 4: -2659.45328942900778 -1.22396e-01 1.24796e-04 DIIS @DF-RKS iter 5: -2659.45857270951228 -5.28328e-03 3.96444e-05 DIIS @DF-RKS iter 6: -2659.45917262523562 -5.99916e-04 1.31870e-05 DIIS @DF-RKS iter 7: -2659.45923714784021 -6.45226e-05 6.10308e-06 DIIS @DF-RKS iter 8: -2659.45925176227092 -1.46144e-05 1.65157e-06 DIIS @DF-RKS iter 9: -2659.45925345986916 -1.69760e-06 6.89440e-07 DIIS @DF-RKS iter 10: -2659.45925391836909 -4.58500e-07 3.56722e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 399.9979442246 ; deviation = -2.056e-03 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.191401 2A -19.191398 3A -19.191397 4A -19.191396 5A -19.187834 6A -19.187834 7A -19.187830 8A -19.187827 9A -14.442322 10A -14.442321 11A -14.438518 12A -14.438517 13A -10.360257 14A -10.360257 15A -10.360238 16A -10.360238 17A -10.356712 18A -10.356712 19A -10.356693 20A -10.356692 21A -10.286303 22A -10.286293 23A -10.286284 24A -10.286272 25A -10.284270 26A -10.284257 27A -10.284247 28A -10.284235 29A -10.282687 30A -10.282677 31A -10.281407 32A -10.281406 33A -10.280261 34A -10.280258 35A -10.279467 36A -10.279464 37A -10.272012 38A -10.272008 39A -10.272002 40A -10.271997 41A -10.270144 42A -10.270139 43A -10.270135 44A -10.270131 45A -10.269963 46A -10.269961 47A -10.269952 48A -10.269948 49A -10.267967 50A -10.267964 51A -10.267957 52A -10.267956 53A -10.267038 54A -10.267035 55A -10.267031 56A -10.267031 57A -10.266386 58A -10.266380 59A -10.266377 60A -10.266367 61A -1.143498 62A -1.143465 63A -1.140250 64A -1.140249 65A -1.123813 66A -1.123799 67A -1.120655 68A -1.120655 69A -1.017598 70A -1.017201 71A -1.014131 72A -1.014096 73A -0.997927 74A -0.997887 75A -0.973091 76A -0.972319 77A -0.942294 78A -0.941812 79A -0.920564 80A -0.919849 81A -0.917537 82A -0.917225 83A -0.862559 84A -0.861922 85A -0.861645 86A -0.861615 87A -0.851714 88A -0.851203 89A -0.838169 90A -0.837654 91A -0.814731 92A -0.814258 93A -0.769956 94A -0.769433 95A -0.764683 96A -0.764598 97A -0.739264 98A -0.739086 99A -0.735096 100A -0.735006 101A -0.717843 102A -0.717502 103A -0.716299 104A -0.715866 105A -0.699765 106A -0.699450 107A -0.695190 108A -0.694952 109A -0.650887 110A -0.650751 111A -0.648442 112A -0.648403 113A -0.622422 114A -0.622180 115A -0.618427 116A -0.618203 117A -0.609469 118A -0.609170 119A -0.601674 120A -0.601524 121A -0.578241 122A -0.578092 123A -0.568258 124A -0.568186 125A -0.560427 126A -0.560321 127A -0.551870 128A -0.551742 129A -0.547303 130A -0.541030 131A -0.540941 132A -0.540132 133A -0.540116 134A -0.537829 135A -0.536813 136A -0.536743 137A -0.526631 138A -0.526396 139A -0.511242 140A -0.511106 141A -0.508009 142A -0.507896 143A -0.507325 144A -0.507221 145A -0.507042 146A -0.501350 147A -0.497248 148A -0.497089 149A -0.496115 150A -0.496065 151A -0.494939 152A -0.494809 153A -0.480402 154A -0.476749 155A -0.476583 156A -0.475093 157A -0.474998 158A -0.473126 159A -0.472557 160A -0.472091 161A -0.471779 162A -0.469910 163A -0.469864 164A -0.466561 165A -0.458399 166A -0.458351 167A -0.440123 168A -0.436960 169A -0.436581 170A -0.436521 171A -0.420280 172A -0.420162 173A -0.409995 174A -0.409126 175A -0.407577 176A -0.407435 177A -0.403860 178A -0.403238 179A -0.356175 180A -0.354609 181A -0.354567 182A -0.353058 183A -0.351102 184A -0.351095 185A -0.349215 186A -0.349195 187A -0.346998 188A -0.343386 189A -0.343214 190A -0.341524 191A -0.339205 192A -0.337031 193A -0.334870 194A -0.331881 195A -0.331867 196A -0.331509 197A -0.328183 198A -0.328181 199A -0.276653 200A -0.272616 Virtual: 201A -0.091193 202A -0.087015 203A -0.027768 204A -0.022141 205A -0.018144 206A -0.016798 207A -0.004275 208A -0.003677 209A 0.014860 210A 0.015805 211A 0.032942 212A 0.035208 213A 0.038215 214A 0.038584 215A 0.070162 216A 0.071344 217A 0.109347 218A 0.111584 219A 0.121680 220A 0.124284 221A 0.125960 222A 0.129725 223A 0.136625 224A 0.138959 225A 0.146692 226A 0.146709 227A 0.153099 228A 0.153759 229A 0.162308 230A 0.163729 231A 0.166087 232A 0.169059 233A 0.172923 234A 0.173396 235A 0.174405 236A 0.177456 237A 0.190810 238A 0.192580 239A 0.212206 240A 0.213257 241A 0.230684 242A 0.230972 243A 0.243711 244A 0.244088 245A 0.244966 246A 0.245684 247A 0.246055 248A 0.248682 249A 0.250110 250A 0.250283 251A 0.258121 252A 0.259323 253A 0.268188 254A 0.268456 255A 0.274123 256A 0.275148 257A 0.276217 258A 0.276408 259A 0.277896 260A 0.278066 261A 0.285027 262A 0.285363 263A 0.287060 264A 0.288969 265A 0.291670 266A 0.292133 267A 0.301971 268A 0.303084 269A 0.303802 270A 0.304506 271A 0.312478 272A 0.316879 273A 0.333535 274A 0.333928 275A 0.345320 276A 0.345519 277A 0.345649 278A 0.346330 279A 0.356701 280A 0.357166 281A 0.366597 282A 0.367866 283A 0.370432 284A 0.372494 285A 0.385114 286A 0.386967 287A 0.397682 288A 0.400463 289A 0.415770 290A 0.436561 291A 0.437599 292A 0.445165 293A 0.447812 294A 0.450284 295A 0.451811 296A 0.454023 297A 0.454066 298A 0.458028 299A 0.458316 300A 0.460247 301A 0.467389 302A 0.469985 303A 0.485648 304A 0.486832 305A 0.488365 306A 0.506389 307A 0.509212 308A 0.511166 309A 0.525217 310A 0.528988 311A 0.531746 312A 0.531763 313A 0.533360 314A 0.539711 315A 0.540463 316A 0.547551 317A 0.549309 318A 0.552109 319A 0.552869 320A 0.554011 321A 0.556786 322A 0.557993 323A 0.564564 324A 0.565098 325A 0.565158 326A 0.567057 327A 0.568424 328A 0.568812 329A 0.570238 330A 0.575070 331A 0.580489 332A 0.584533 333A 0.584630 334A 0.587179 335A 0.589545 336A 0.591606 337A 0.593950 338A 0.595169 339A 0.598170 340A 0.606013 341A 0.606893 342A 0.608850 343A 0.609971 344A 0.612946 345A 0.614748 346A 0.615806 347A 0.618484 348A 0.621841 349A 0.622108 350A 0.625057 351A 0.632862 352A 0.635240 353A 0.636991 354A 0.638585 355A 0.646002 356A 0.647086 357A 0.647262 358A 0.647360 359A 0.647732 360A 0.652553 361A 0.654592 362A 0.655312 363A 0.661369 364A 0.669530 365A 0.671096 366A 0.673898 367A 0.674335 368A 0.676622 369A 0.683653 370A 0.689426 371A 0.690407 372A 0.696091 373A 0.698568 374A 0.701079 375A 0.702036 376A 0.704636 377A 0.713497 378A 0.715667 379A 0.716411 380A 0.720707 381A 0.722843 382A 0.730617 383A 0.740593 384A 0.740990 385A 0.741352 386A 0.743604 387A 0.747182 388A 0.750830 389A 0.755540 390A 0.757067 391A 0.757193 392A 0.762877 393A 0.777251 394A 0.778135 395A 0.782983 396A 0.784058 397A 0.784179 398A 0.786684 399A 0.800466 400A 0.802255 401A 0.803086 402A 0.804774 403A 0.815258 404A 0.815723 405A 0.820515 406A 0.820967 407A 0.823360 408A 0.830362 409A 0.835268 410A 0.838029 411A 0.842290 412A 0.848964 413A 0.849265 414A 0.850839 415A 0.852382 416A 0.853377 417A 0.859078 418A 0.860800 419A 0.863036 420A 0.871327 421A 0.872310 422A 0.872920 423A 0.874580 424A 0.874829 425A 0.876745 426A 0.878426 427A 0.878716 428A 0.884924 429A 0.896381 430A 0.901663 431A 0.910864 432A 0.915005 433A 0.915054 434A 0.919478 435A 0.921185 436A 0.923517 437A 0.924699 438A 0.928947 439A 0.932517 440A 0.936708 441A 0.939623 442A 0.948967 443A 0.953484 444A 0.958252 445A 0.968481 446A 0.973205 447A 0.978077 448A 0.981784 449A 0.983685 450A 0.988423 451A 0.988838 452A 0.989931 453A 0.992387 454A 1.006750 455A 1.012271 456A 1.013802 457A 1.017333 458A 1.017619 459A 1.025226 460A 1.026797 461A 1.031929 462A 1.032413 463A 1.036837 464A 1.039071 465A 1.043071 466A 1.046240 467A 1.047584 468A 1.052027 469A 1.055238 470A 1.064892 471A 1.068779 472A 1.072317 473A 1.074848 474A 1.079873 475A 1.086126 476A 1.088437 477A 1.092499 478A 1.092866 479A 1.093217 480A 1.093899 481A 1.097099 482A 1.100532 483A 1.108996 484A 1.109787 485A 1.112751 486A 1.118199 487A 1.123994 488A 1.125781 489A 1.129749 490A 1.133500 491A 1.137577 492A 1.141815 493A 1.150018 494A 1.166142 495A 1.168694 496A 1.183923 497A 1.197055 498A 1.204148 499A 1.206241 500A 1.208683 501A 1.210005 502A 1.213599 503A 1.215679 504A 1.220296 505A 1.224798 506A 1.227714 507A 1.227859 508A 1.231161 509A 1.232380 510A 1.233534 511A 1.242956 512A 1.247426 513A 1.252120 514A 1.255172 515A 1.255994 516A 1.257550 517A 1.257745 518A 1.260692 519A 1.266544 520A 1.275947 521A 1.280519 522A 1.284890 523A 1.285433 524A 1.291067 525A 1.291286 526A 1.294151 527A 1.297964 528A 1.298303 529A 1.298760 530A 1.307712 531A 1.319893 532A 1.321115 533A 1.366915 534A 1.370376 535A 1.375700 536A 1.376804 537A 1.387386 538A 1.390454 539A 1.392630 540A 1.393292 541A 1.395325 542A 1.395378 543A 1.395386 544A 1.399530 545A 1.402850 546A 1.411498 547A 1.419686 548A 1.422944 549A 1.425629 550A 1.425868 551A 1.426147 552A 1.436296 553A 1.438415 554A 1.440088 555A 1.452482 556A 1.453928 557A 1.454124 558A 1.455143 559A 1.455357 560A 1.456189 561A 1.465762 562A 1.467691 563A 1.468589 564A 1.475611 565A 1.476467 566A 1.479978 567A 1.484895 568A 1.488210 569A 1.496042 570A 1.497039 571A 1.498358 572A 1.498466 573A 1.503551 574A 1.508717 575A 1.511578 576A 1.518210 577A 1.521376 578A 1.529482 579A 1.546739 580A 1.547341 581A 1.552758 582A 1.562756 583A 1.566828 584A 1.568366 585A 1.569076 586A 1.571037 587A 1.572222 588A 1.575021 589A 1.576873 590A 1.577980 591A 1.602699 592A 1.603919 593A 1.604258 594A 1.608211 595A 1.660394 596A 1.663334 597A 1.669783 598A 1.673791 599A 1.697993 600A 1.701467 601A 1.706597 602A 1.706646 603A 1.709006 604A 1.718194 605A 1.724558 606A 1.725507 607A 1.728137 608A 1.735332 609A 1.737089 610A 1.742215 611A 1.743738 612A 1.744955 613A 1.751884 614A 1.756317 615A 1.759955 616A 1.765573 617A 1.772427 618A 1.773908 619A 1.779477 620A 1.787838 621A 1.787872 622A 1.794076 623A 1.796419 624A 1.796458 625A 1.801302 626A 1.805117 627A 1.811770 628A 1.816308 629A 1.816577 630A 1.822795 631A 1.830195 632A 1.836157 633A 1.843307 634A 1.845281 635A 1.847615 636A 1.849395 637A 1.850472 638A 1.853759 639A 1.855162 640A 1.856162 641A 1.861314 642A 1.861376 643A 1.873090 644A 1.873225 645A 1.879434 646A 1.882108 647A 1.882543 648A 1.885963 649A 1.887154 650A 1.889478 651A 1.890017 652A 1.892796 653A 1.897285 654A 1.898243 655A 1.899878 656A 1.901122 657A 1.904543 658A 1.906152 659A 1.910102 660A 1.914521 661A 1.926522 662A 1.938420 663A 1.948007 664A 1.950324 665A 1.954708 666A 1.955632 667A 1.965434 668A 1.972941 669A 1.973889 670A 1.974754 671A 1.975388 672A 1.977240 673A 1.981821 674A 1.986551 675A 1.993924 676A 1.999515 677A 2.000818 678A 2.003990 679A 2.005063 680A 2.011797 681A 2.018407 682A 2.028072 683A 2.029438 684A 2.032283 685A 2.032811 686A 2.039286 687A 2.047882 688A 2.049694 689A 2.066349 690A 2.072233 691A 2.079811 692A 2.082087 693A 2.087191 694A 2.087459 695A 2.090827 696A 2.091442 697A 2.092974 698A 2.098610 699A 2.111047 700A 2.117243 701A 2.133121 702A 2.138918 703A 2.143376 704A 2.151234 705A 2.153135 706A 2.158053 707A 2.161536 708A 2.162519 709A 2.166112 710A 2.172289 711A 2.192355 712A 2.197537 713A 2.207761 714A 2.212355 715A 2.212368 716A 2.221017 717A 2.221071 718A 2.222097 719A 2.251983 720A 2.252757 721A 2.254867 722A 2.256532 723A 2.257952 724A 2.260927 725A 2.261902 726A 2.262861 727A 2.263516 728A 2.270640 729A 2.273495 730A 2.276417 731A 2.276908 732A 2.277591 733A 2.280352 734A 2.285187 735A 2.296045 736A 2.298629 737A 2.299135 738A 2.311632 739A 2.321814 740A 2.323412 741A 2.327703 742A 2.333417 743A 2.333635 744A 2.335232 745A 2.337560 746A 2.337745 747A 2.344824 748A 2.346974 749A 2.354059 750A 2.358741 751A 2.370184 752A 2.379206 753A 2.379506 754A 2.384127 755A 2.389942 756A 2.400152 757A 2.402400 758A 2.410998 759A 2.411785 760A 2.412936 761A 2.415445 762A 2.416466 763A 2.422151 764A 2.445797 765A 2.464467 766A 2.466422 767A 2.471005 768A 2.481074 769A 2.482204 770A 2.485308 771A 2.503384 772A 2.504137 773A 2.513043 774A 2.513566 775A 2.519207 776A 2.524493 777A 2.530124 778A 2.530676 779A 2.568271 780A 2.578476 781A 2.579048 782A 2.579203 783A 2.581248 784A 2.581430 785A 2.608089 786A 2.608745 787A 2.637469 788A 2.641098 789A 2.645347 790A 2.645992 791A 2.646603 792A 2.653383 793A 2.663422 794A 2.663913 795A 2.675521 796A 2.680151 797A 2.681059 798A 2.681455 799A 2.684506 800A 2.688594 801A 2.723189 802A 2.723224 803A 2.728993 804A 2.732494 805A 2.743991 806A 2.745018 807A 2.746139 808A 2.746745 809A 2.758931 810A 2.762059 811A 2.768417 812A 2.772711 813A 2.773539 814A 2.773566 815A 2.775293 816A 2.784664 817A 2.813609 818A 2.814335 819A 2.815254 820A 2.817150 821A 2.821627 822A 2.821881 823A 2.825653 824A 2.837193 825A 2.852608 826A 2.854561 827A 2.861665 828A 2.877202 829A 2.877860 830A 2.886830 831A 2.895315 832A 2.898674 833A 2.914385 834A 2.921487 835A 2.925169 836A 2.945892 837A 2.951230 838A 2.954450 839A 2.963889 840A 2.976730 841A 2.977740 842A 2.993330 843A 3.011844 844A 3.021734 845A 3.024007 846A 3.038997 847A 3.048220 848A 3.049012 849A 3.049085 850A 3.051874 851A 3.059155 852A 3.072246 853A 3.074942 854A 3.075598 855A 3.083144 856A 3.088594 857A 3.097616 858A 3.099726 859A 3.139753 860A 3.143407 861A 3.181390 862A 3.182133 863A 3.191258 864A 3.206337 865A 3.272287 866A 3.272780 867A 3.275057 868A 3.287105 869A 3.303838 870A 3.309261 871A 3.355080 872A 3.359000 873A 3.482436 874A 3.482562 875A 3.505058 876A 3.506625 877A 3.593596 878A 3.594652 879A 3.639457 880A 3.640285 881A 4.039606 882A 4.046617 883A 4.051445 884A 4.052047 885A 4.054962 886A 4.056735 887A 4.072632 888A 4.075214 889A 4.101550 890A 4.122560 891A 4.126272 892A 4.129424 893A 4.143988 894A 4.150039 895A 4.153164 896A 4.156235 897A 4.156541 898A 4.161957 899A 4.168039 900A 4.172362 901A 4.185365 902A 4.185492 903A 4.207230 904A 4.210239 905A 4.211491 906A 4.228461 907A 4.263959 908A 4.277731 909A 4.284513 910A 4.312563 911A 4.312584 912A 4.331610 913A 4.339407 914A 4.343615 915A 4.372237 916A 4.378003 917A 4.384171 918A 4.387766 919A 4.424620 920A 4.434826 921A 4.438028 922A 4.458672 923A 4.531325 924A 4.542592 925A 4.569092 926A 4.572788 927A 4.625585 928A 4.642763 929A 4.658086 930A 4.689917 931A 4.759927 932A 4.760134 933A 4.766599 934A 4.778671 935A 4.782503 936A 4.810735 937A 4.906121 938A 4.910953 939A 5.026557 940A 5.034897 Final Occupation by Irrep: A DOCC [ 200 ] @DF-RKS Final Energy: -2659.45925391836909 => Energetics <= Nuclear Repulsion Energy = 8224.8770614647801267 One-Electron Energy = -20000.2373057264521776 Two-Electron Energy = 9384.8350312473303347 DFT Exchange-Correlation Energy = -268.9340409040276541 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2659.4592539183695408 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0002 Z: 0.0002 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0003 Z: -0.0001 Dipole Moment: [e a0] X: -0.0000 Y: 0.0001 Z: 0.0001 Total: 0.0001 Dipole Moment: [D] X: -0.0001 Y: 0.0001 Z: 0.0001 Total: 0.0002 *** tstop() called on compute47 at Thu Dec 30 13:19:00 2021 Module time: user time = 4652.53 seconds = 77.54 minutes system time = 133.67 seconds = 2.23 minutes total time = 380 seconds = 6.33 minutes Total time: user time = 4652.53 seconds = 77.54 minutes system time = 133.67 seconds = 2.23 minutes total time = 380 seconds = 6.33 minutes --------------------------------------------------------- TDSCF excitation energies by Andrew M. James and Daniel G. A. Smith --------------------------------------------------------- ==> Options <== Residual threshold : 1.0000e-04 Initial guess : denominators Reference : RHF Solver type : TDA (Davidson) ==> Requested Excitations <== 24 singlet states with A symmetry ==> Seeking the lowest 24 singlet states with A symmetry Generalized Davidson Solver By Ruhee Dcunha ==> Options <== Max number of iterations = 60 Eigenvector tolerance = 1.0000e-04 Max number of expansion vectors = 4800 => Iterations <= Max[D[value]] Max[|R|] # vectors DavidsonSolver iter 1: 2.34868e-01 1.26468e-01 96 DavidsonSolver iter 2: 1.72360e-02 2.59512e-02 120 DavidsonSolver iter 3: 6.51905e-04 1.08140e-02 144 DavidsonSolver iter 4: 4.97351e-04 5.19096e-03 168 DavidsonSolver iter 5: 2.86889e-05 1.28717e-03 189 DavidsonSolver iter 6: 3.04520e-06 6.04805e-04 205 DavidsonSolver iter 7: 3.65411e-07 1.14217e-04 208 DavidsonSolver iter 8: 1.62710e-08 9.79286e-05 209 Converged ****************************************************************************************** ********** WARNING ********** ********** Length-gauge rotatory strengths are **NOT** gauge-origin invariant ********** ****************************************************************************************** Excitation Energy Total Energy Oscillator Strength Rotatory Strength # Sym: GS->ES (Trans) au eV au au (length) au (velocity) au (length) au (velocity) ---- -------------------- --------------- --------------- --------------- --------------- --------------- --------------- --------------- 1 A->A (1 A) 0.16898 4.59827 -2659.29027 0.0024 0.0006 0.0000 0.0000 2 A->A (1 A) 0.16928 4.60627 -2659.28998 0.0000 0.0000 -0.0000 -0.0000 3 A->A (1 A) 0.18276 4.97318 -2659.27649 0.0000 0.0000 -0.0000 0.0000 4 A->A (1 A) 0.18319 4.98482 -2659.27607 3.3218 0.0210 0.0001 -0.0000 5 A->A (1 A) 0.21414 5.82718 -2659.24511 0.0004 0.0013 -0.0000 0.0000 6 A->A (1 A) 0.21415 5.82721 -2659.24511 0.0000 0.0001 0.0000 -0.0000 7 A->A (1 A) 0.21616 5.88196 -2659.24310 0.0012 0.0010 0.0000 -0.0000 8 A->A (1 A) 0.21617 5.88222 -2659.24309 0.0000 0.0000 0.0000 -0.0000 9 A->A (1 A) 0.21934 5.96867 -2659.23991 0.0000 0.0000 -0.0000 0.0000 10 A->A (1 A) 0.22144 6.02579 -2659.23781 0.0024 0.0003 -0.0000 0.0000 11 A->A (1 A) 0.22396 6.09415 -2659.23530 0.0000 0.0000 -0.0000 0.0000 12 A->A (1 A) 0.22397 6.09459 -2659.23528 0.0009 0.0001 -0.0000 0.0000 13 A->A (1 A) 0.22571 6.14200 -2659.23354 0.0000 0.0000 0.0000 -0.0000 14 A->A (1 A) 0.22630 6.15790 -2659.23296 0.0000 0.0000 0.0001 -0.0001 15 A->A (1 A) 0.22661 6.16633 -2659.23265 0.0824 0.0324 -0.0002 0.0001 16 A->A (1 A) 0.22699 6.17676 -2659.23226 0.0014 0.0000 -0.0000 0.0000 17 A->A (1 A) 0.22968 6.25003 -2659.22957 0.0000 0.0000 0.0000 -0.0000 18 A->A (1 A) 0.22969 6.25007 -2659.22957 0.0000 0.0000 0.0000 -0.0000 19 A->A (1 A) 0.22987 6.25496 -2659.22939 0.0338 0.0101 -0.0001 0.0000 20 A->A (1 A) 0.23110 6.28849 -2659.22816 0.0001 0.0001 -0.0000 -0.0000 21 A->A (1 A) 0.23167 6.30416 -2659.22758 0.0000 0.0000 0.0001 0.0000 22 A->A (1 A) 0.23304 6.34139 -2659.22621 0.0000 0.0000 0.0001 0.0000 23 A->A (1 A) 0.23398 6.36705 -2659.22527 0.0040 0.0005 0.0005 0.0003 24 A->A (1 A) 0.23400 6.36747 -2659.22525 0.0112 0.0039 -0.0000 0.0000 Contributing excitations Only contributions with coefficients > 1.00e-01 will be printed: Excited State 1 (1 A): 0.16898 au 269.63 nm f = 0.0024 Sums of squares: Xssq = 1.000000e+00 199 -> 201 0.711829 (50.670%) 200 -> 202 0.696437 (48.502%) Excited State 2 (1 A): 0.16928 au 269.16 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 199 -> 202 -0.442133 (19.548%) 200 -> 201 -0.893835 (79.894%) Excited State 3 (1 A): 0.18276 au 249.31 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 199 -> 202 0.884346 (78.207%) 200 -> 201 -0.424097 (17.986%) Excited State 4 (1 A): 0.18319 au 248.72 nm f = 3.3218 Sums of squares: Xssq = 1.000000e+00 199 -> 201 -0.683281 (46.687%) 200 -> 202 0.698905 (48.847%) Excited State 5 (1 A): 0.21414 au 212.77 nm f = 0.0004 Sums of squares: Xssq = 1.000000e+00 197 -> 202 0.555669 (30.877%) 198 -> 201 -0.753646 (56.798%) 198 -> 202 0.277536 ( 7.703%) 198 -> 203 0.125970 ( 1.587%) Excited State 6 (1 A): 0.21415 au 212.77 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 197 -> 201 0.753562 (56.786%) 197 -> 202 0.277595 ( 7.706%) 197 -> 203 -0.126003 ( 1.588%) 198 -> 202 -0.555760 (30.887%) Excited State 7 (1 A): 0.21616 au 210.79 nm f = 0.0012 Sums of squares: Xssq = 1.000000e+00 194 -> 202 0.372364 (13.865%) 194 -> 204 0.109429 ( 1.197%) 195 -> 201 -0.908991 (82.626%) 195 -> 203 -0.112562 ( 1.267%) Excited State 8 (1 A): 0.21617 au 210.78 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 194 -> 201 -0.908936 (82.616%) 194 -> 203 -0.112521 ( 1.266%) 195 -> 202 0.372531 (13.878%) 195 -> 204 0.109530 ( 1.200%) Excited State 9 (1 A): 0.21934 au 207.73 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 190 -> 202 0.109519 ( 1.199%) 193 -> 202 -0.253092 ( 6.406%) 196 -> 201 0.869957 (75.683%) 199 -> 208 -0.236959 ( 5.615%) 200 -> 207 0.256367 ( 6.572%) Excited State 10 (1 A): 0.22144 au 205.76 nm f = 0.0024 Sums of squares: Xssq = 1.000000e+00 189 -> 201 0.102119 ( 1.043%) 190 -> 201 -0.167962 ( 2.821%) 193 -> 201 0.582605 (33.943%) 196 -> 202 -0.641975 (41.213%) 199 -> 207 0.257477 ( 6.629%) 200 -> 208 -0.297702 ( 8.863%) Excited State 11 (1 A): 0.22396 au 203.45 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 194 -> 201 0.389416 (15.165%) 195 -> 202 0.916942 (84.078%) Excited State 12 (1 A): 0.22397 au 203.43 nm f = 0.0009 Sums of squares: Xssq = 1.000000e+00 194 -> 202 -0.916820 (84.056%) 195 -> 201 -0.389044 (15.136%) Excited State 13 (1 A): 0.22571 au 201.86 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 192 -> 201 -0.771114 (59.462%) 193 -> 202 -0.472424 (22.318%) 196 -> 201 -0.106757 ( 1.140%) 199 -> 210 0.222222 ( 4.938%) 200 -> 209 -0.239460 ( 5.734%) Excited State 14 (1 A): 0.22630 au 201.34 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 188 -> 201 0.386629 (14.948%) 191 -> 202 0.362508 (13.141%) 199 -> 204 -0.236143 ( 5.576%) 200 -> 203 0.809482 (65.526%) Excited State 15 (1 A): 0.22661 au 201.07 nm f = 0.0824 Sums of squares: Xssq = 1.000000e+00 192 -> 202 -0.507207 (25.726%) 193 -> 201 -0.575181 (33.083%) 196 -> 202 -0.539575 (29.114%) 199 -> 209 0.185459 ( 3.440%) 200 -> 210 -0.218865 ( 4.790%) Excited State 16 (1 A): 0.22699 au 200.73 nm f = 0.0014 Sums of squares: Xssq = 1.000000e+00 188 -> 202 -0.236199 ( 5.579%) 191 -> 201 -0.669001 (44.756%) 199 -> 203 0.523545 (27.410%) 200 -> 204 -0.464793 (21.603%) Excited State 17 (1 A): 0.22968 au 198.37 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 197 -> 201 0.626358 (39.232%) 197 -> 202 -0.108709 ( 1.182%) 198 -> 201 0.126768 ( 1.607%) 198 -> 202 0.758964 (57.603%) Excited State 18 (1 A): 0.22969 au 198.37 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 197 -> 201 0.126801 ( 1.608%) 197 -> 202 -0.758830 (57.582%) 198 -> 201 -0.626083 (39.198%) 198 -> 202 -0.108744 ( 1.183%) Excited State 19 (1 A): 0.22987 au 198.22 nm f = 0.0338 Sums of squares: Xssq = 1.000000e+00 190 -> 201 0.867285 (75.218%) 192 -> 202 0.160063 ( 2.562%) 196 -> 202 -0.336312 (11.311%) 199 -> 209 -0.160547 ( 2.578%) 200 -> 210 0.152330 ( 2.320%) Excited State 20 (1 A): 0.23110 au 197.16 nm f = 0.0001 Sums of squares: Xssq = 1.000000e+00 187 -> 202 0.296589 ( 8.797%) 189 -> 201 -0.887208 (78.714%) 199 -> 207 0.198394 ( 3.936%) 200 -> 208 -0.218138 ( 4.758%) Excited State 21 (1 A): 0.23167 au 196.67 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 182 -> 201 -0.127350 ( 1.622%) 187 -> 201 -0.293619 ( 8.621%) 189 -> 202 0.176568 ( 3.118%) 190 -> 202 -0.478549 (22.901%) 192 -> 201 -0.362675 (13.153%) 193 -> 202 0.574189 (32.969%) 196 -> 201 0.354299 (12.553%) 200 -> 205 0.116070 ( 1.347%) Excited State 22 (1 A): 0.23304 au 195.52 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 187 -> 201 0.555874 (30.900%) 189 -> 202 -0.583788 (34.081%) 190 -> 202 -0.111141 ( 1.235%) 193 -> 202 0.270014 ( 7.291%) 196 -> 201 0.139847 ( 1.956%) 199 -> 206 0.110744 ( 1.226%) 199 -> 208 0.231794 ( 5.373%) 200 -> 205 -0.213266 ( 4.548%) 200 -> 207 -0.305198 ( 9.315%) Excited State 23 (1 A): 0.23398 au 194.73 nm f = 0.0040 Sums of squares: Xssq = 1.000000e+00 191 -> 201 -0.113460 ( 1.287%) 199 -> 203 -0.719495 (51.767%) 200 -> 204 -0.674553 (45.502%) Excited State 24 (1 A): 0.23400 au 194.72 nm f = 0.0112 Sums of squares: Xssq = 1.000000e+00 190 -> 201 0.294908 ( 8.697%) 192 -> 202 -0.728041 (53.004%) 193 -> 201 0.451040 (20.344%) 196 -> 202 0.232478 ( 5.405%) 199 -> 205 -0.184693 ( 3.411%) 200 -> 206 0.218489 ( 4.774%) => Loading Basis Set <= Name: (LRC-WPBEH AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7, 9-23, 26, 28, 41-47, 49-63, 66, 68 entry C line 198 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/def2-universal-jkfit.gbs atoms 8, 27, 48, 67 entry N line 258 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/def2-universal-jkfit.gbs atoms 24-25, 30, 32-35, 37, 39-40, 64-65, 70, 72-75, 77, 79-80 entry H line 18 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/def2-universal-jkfit.gbs atoms 29, 31, 36, 38, 69, 71, 76, 78 entry O line 318 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/def2-universal-jkfit.gbs