From c5b9b7804f762ef8259e36c9a8acd97e79750eba Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 1 Feb 2021 07:22:00 +0100 Subject: [PATCH] input and output --- .../6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log | 492 ++++++- EOM-SF-CC_2_3/slurm-1152032.out | 2 + SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp | 28 + SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log | 774 ++++++++++ SF-ADC/sf-adc2-x/q_chem | 6 +- SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp | 28 + .../sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 | 14 +- SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log | 421 ++++++ SF-ADC/sf-adc3/q_chem | 6 +- SF-ADC/sf-adc3/slurm-1151682.out | 49 - SF-CIS/AVQZ/CBD_sf_cis_avqz.inp | 26 +- SF-CIS/AVQZ/CBD_sf_cis_avqz.log | 1263 ++++++++++------- SF-CIS/q_chem | 6 +- SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp | 2 +- .../AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 | 31 - .../AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 | 27 - .../AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 | 25 - SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log | 431 +++++- SF-TDDFT/b3lyp/q_chem | 2 +- SF-TDDFT/b3lyp/slurm-1151687.out | 47 - 20 files changed, 2975 insertions(+), 705 deletions(-) create mode 100644 SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp create mode 100644 SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log create mode 100644 SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp rename EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 => SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 (81%) create mode 100644 SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log delete mode 100644 SF-ADC/sf-adc3/slurm-1151682.out delete mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 delete mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 delete mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 delete mode 100644 SF-TDDFT/b3lyp/slurm-1151687.out diff --git a/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log b/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log index 78e64ce..165aeb6 100644 --- a/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log +++ b/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log @@ -795,4 +795,494 @@ NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 -Itr|ConvR|ResNormR|NVecs|Comments \ No newline at end of file +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.6E-01 | 2 | + 1| 0 |2.6E-02 | 4 | + 2| 0 |4.3E-03 | 6 | + 3| 0 |1.4E-02 | 8 |Matrix::Gen_Diag() : eigenvalue of 3.19E+00+1.66E-02i for root 8 +Matrix::Gen_Diag() : eigenvalue of 3.19E+00-1.66E-02i for root 9 + 2 complex roots ( 8, 9,) + 4| 0 |2.6E-02 | 10 | + 5| 0 |4.8E-03 | 12 | + 6| 0 |1.6E-03 | 14 | + 7| 0 |6.0E-04 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.13E-07; ||Res||=2.06E-06 + + 8| 1 |2.0E-04 | 18 | + 9| 1 |5.3E-05 | 19 | + 10| 1 |1.6E-05 | 20 | + 11| 1 |5.8E-06 | 21 | + 12| 1 |2.5E-06 | 22 | + 13| 1 |9.7E-07 | 23 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.65E-07; ||Res||=1.69E-06 + + 14| 2 |3.8E-07 | 24 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 14 ITERATIONS +Excitation energies, hartree + 0 + 0 -0.064633 + 1 0.084596 + + 2 lowest LOWSPIN roots of symmetry B1g : +Root 1 Conv-d yes Tot Ene= -154.198361376 hartree (Ex Ene -1.7587 eV), U0^2=0.000000, U1^2=0.929652, U2^2=0.065117 ||Res||=2.4E-07 +Right U1: + Value i -> a + 0.8767 5( B3g ) A -> 24( B2g ) B + 0.3286 5( B3g ) A -> 25( B2g ) B + 0.1398 4( B2g ) A -> 29( B3g ) B + 0.1170 4( B2g ) A -> 30( B3g ) B + +Root 2 Conv-d yes Tot Ene= -154.049132811 hartree (Ex Ene 2.3020 eV), U0^2=0.000000, U1^2=0.851951, U2^2=0.137599 ||Res||=5.2E-07 +Right U1: + Value i -> a + -0.7553 4( B2g ) A -> 29( B3g ) B + -0.4864 4( B2g ) A -> 30( B3g ) B + 0.1646 5( B3g ) A -> 24( B2g ) B + -0.0922 4( B2g ) A -> 31( B3g ) B + +Singles guess formation using Slater determinants: +State 1: 5 -> 76 ( 0.4043) + +1 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2g IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |9.9E-02 | 1 | + 1| 0 |1.9E-02 | 2 | + 2| 0 |4.0E-03 | 3 | + 3| 0 |1.6E-03 | 4 | + 4| 0 |5.1E-04 | 5 | + 5| 0 |1.7E-04 | 6 | + 6| 0 |8.0E-05 | 7 | + 7| 0 |4.8E-05 | 8 | + 8| 0 |2.6E-05 | 9 | + 9| 0 |1.7E-05 | 10 | + 10| 0 |1.0E-05 | 11 | + 11| 0 |6.4E-06 | 12 | + 12| 0 |4.9E-06 | 13 | + 13| 0 |4.2E-06 | 14 | + 14| 0 |4.1E-06 | 15 | + 15| 0 |4.1E-06 | 16 | + 16| 0 |4.2E-06 | 17 | + 17| 0 |3.4E-06 | 18 | + 18| 0 |2.4E-06 | 19 | + 19| 0 |1.7E-06 | 20 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.83E-07; ||Res||=1.68E-06 + + 20| 0 |1.5E-06 | 21 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.86E-07; ||Res||=1.55E-06 + + 21| 0 |1.2E-06 | 22 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.93E-07; ||Res||=1.21E-06 + + 22| 1 |8.6E-07 | 23 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 22 ITERATIONS +Excitation energies, hartree + 0 + 0 0.177719 + + 1 lowest LOWSPIN roots of symmetry B2g : +Root 1 Conv-d yes Tot Ene= -153.956009617 hartree (Ex Ene 4.8360 eV), U0^2=0.000000, U1^2=0.910863, U2^2=0.082799 ||Res||=8.6E-07 +Right U1: + Value i -> a + -0.9008 5( B3g ) A -> 11( B1g ) B + 0.2082 5( B3g ) A -> 13( B1g ) B + -0.1734 5( B3g ) A -> 14( B1g ) B + 0.1260 4( B2g ) A -> 0( Ag ) B + +Singles guess formation using Slater determinants: +State 1: 5 -> 65 ( 0.3912) + +1 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3g IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.1E-01 | 1 | + 1| 0 |1.9E-02 | 2 | + 2| 0 |3.2E-03 | 3 | + 3| 0 |9.8E-04 | 4 | + 4| 0 |2.9E-04 | 5 | + 5| 0 |1.1E-04 | 6 | + 6| 0 |5.2E-05 | 7 | + 7| 0 |3.2E-05 | 8 | + 8| 0 |1.5E-05 | 9 | + 9| 0 |9.7E-06 | 10 | + 10| 0 |9.7E-06 | 11 | + 11| 0 |1.2E-05 | 12 | + 12| 0 |1.2E-05 | 13 | + 13| 0 |1.3E-05 | 14 | + 14| 0 |1.1E-05 | 15 | + 15| 0 |7.8E-06 | 16 | + 16| 0 |4.4E-06 | 17 | + 17| 0 |2.6E-06 | 18 | + 18| 0 |2.2E-06 | 19 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 4.42E-07; ||Res||=2.15E-06 + + 19| 0 |1.7E-06 | 20 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.34E-07; ||Res||=1.73E-06 + + 20| 1 |1.0E-06 | 21 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 20 ITERATIONS +Excitation energies, hartree + 0 + 0 0.141558 + + 1 lowest LOWSPIN roots of symmetry B3g : +Root 1 Conv-d yes Tot Ene= -153.992170221 hartree (Ex Ene 3.8520 eV), U0^2=0.000000, U1^2=0.909206, U2^2=0.084379 ||Res||=1.0E-06 +Right U1: + Value i -> a + 0.9182 5( B3g ) A -> 0( Ag ) B + 0.1916 5( B3g ) A -> 2( Ag ) B + 0.1474 5( B3g ) A -> 3( Ag ) B + -0.0392 4( B2g ) A -> 11( B1g ) B + +Singles guess formation using Slater determinants: +State 1: 5 ->120 ( 0.3860) + +1 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Au IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.0E-01 | 1 | + 1| 0 |2.0E-02 | 2 | + 2| 0 |4.4E-03 | 3 | + 3| 0 |2.1E-03 | 4 | + 4| 0 |9.6E-04 | 5 | + 5| 0 |4.8E-04 | 6 | + 6| 0 |2.5E-04 | 7 | + 7| 0 |1.6E-04 | 8 | + 8| 0 |1.6E-04 | 9 | + 9| 0 |2.6E-04 | 10 | + 10| 0 |2.2E-04 | 11 | + 11| 0 |1.3E-04 | 12 | + 12| 0 |7.8E-05 | 13 | + 13| 0 |5.5E-05 | 14 | + 14| 0 |4.3E-05 | 15 | + 15| 0 |3.9E-05 | 16 | + 16| 0 |3.6E-05 | 17 | + 17| 0 |3.1E-05 | 18 | + 18| 0 |2.5E-05 | 19 | + 19| 0 |1.8E-05 | 20 | + 20| 0 |1.3E-05 | 21 | + 21| 0 |1.1E-05 | 22 | + 22| 0 |1.1E-05 | 23 | + 23| 0 |6.6E-06 | 24 | + 24| 0 |3.2E-06 | 25 | + 25| 0 |1.4E-06 | 26 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.72E-07; ||Res||=1.39E-06 + + 26| 1 |6.7E-07 | 27 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 26 ITERATIONS +Excitation energies, hartree + 0 + 0 0.140873 + + 1 lowest LOWSPIN roots of symmetry Au : +Root 1 Conv-d yes Tot Ene= -153.992856023 hartree (Ex Ene 3.8333 eV), U0^2=0.000000, U1^2=0.881351, U2^2=0.110063 ||Res||=6.7E-07 +Right U1: + Value i -> a + 0.7954 5( B3g ) A -> 55( B3u ) B + 0.3075 8( B2u ) A -> 24( B2g ) B + -0.2780 5( B3g ) A -> 58( B3u ) B + 0.1668 5( B3g ) A -> 56( B3u ) B + +Singles guess formation using Slater determinants: +State 1: 5 ->108 ( 0.3879) + +1 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1u IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.0E-01 | 1 | + 1| 0 |1.8E-02 | 2 | + 2| 0 |3.1E-03 | 3 | + 3| 0 |9.0E-04 | 4 | + 4| 0 |2.2E-04 | 5 | + 5| 0 |6.2E-05 | 6 | + 6| 0 |2.1E-05 | 7 | + 7| 0 |1.2E-05 | 8 | + 8| 0 |7.7E-06 | 9 | + 9| 0 |7.9E-06 | 10 | + 10| 0 |1.1E-05 | 11 | + 11| 0 |1.3E-05 | 12 | + 12| 0 |1.0E-05 | 13 | + 13| 0 |7.1E-06 | 14 | + 14| 0 |6.3E-06 | 15 | + 15| 0 |5.8E-06 | 16 | + 16| 0 |4.1E-06 | 17 | + 17| 0 |1.8E-06 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.98E-07; ||Res||=1.84E-06 + + 18| 1 |7.8E-07 | 19 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 18 ITERATIONS +Excitation energies, hartree + 0 + 0 0.150685 + + 1 lowest LOWSPIN roots of symmetry B1u : +Root 1 Conv-d yes Tot Ene= -153.983043759 hartree (Ex Ene 4.1003 eV), U0^2=0.000000, U1^2=0.914756, U2^2=0.079097 ||Res||=7.8E-07 +Right U1: + Value i -> a + -0.9241 5( B3g ) A -> 43( B2u ) B + -0.1769 5( B3g ) A -> 45( B2u ) B + -0.1298 5( B3g ) A -> 46( B2u ) B + -0.0768 5( B3g ) A -> 44( B2u ) B + +Singles guess formation using Slater determinants: +State 1: 5 ->104 ( 0.4412) + +1 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2u IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.0E-01 | 1 | + 1| 0 |1.6E-02 | 2 | + 2| 0 |2.4E-03 | 3 | + 3| 0 |6.1E-04 | 4 | + 4| 0 |1.7E-04 | 5 | + 5| 0 |8.4E-05 | 6 | + 6| 0 |5.4E-05 | 7 | + 7| 0 |5.2E-05 | 8 | + 8| 0 |6.7E-05 | 9 | + 9| 0 |1.2E-04 | 10 | + 10| 0 |1.5E-04 | 11 | + 11| 0 |1.1E-04 | 12 | + 12| 0 |5.8E-05 | 13 | + 13| 0 |3.2E-05 | 14 | + 14| 0 |1.4E-05 | 15 | + 15| 0 |4.1E-06 | 16 | + 16| 0 |1.5E-06 | 17 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.92E-07; ||Res||=1.50E-06 + + 17| 1 |8.7E-07 | 18 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 17 ITERATIONS +Excitation energies, hartree + 0 + 0 0.174522 + + 1 lowest LOWSPIN roots of symmetry B2u : +Root 1 Conv-d yes Tot Ene= -153.959206277 hartree (Ex Ene 4.7490 eV), U0^2=0.000000, U1^2=0.869261, U2^2=0.121642 ||Res||=8.7E-07 +Right U1: + Value i -> a + 0.9146 5( B3g ) A -> 39( B1u ) B + 0.0975 4( B2g ) A -> 35( Au ) B + 0.0912 6( B1u ) A -> 30( B3g ) B + -0.0764 5( B3g ) A -> 40( B1u ) B + +Singles guess formation using Slater determinants: +State 1: 5 -> 99 ( 0.4743) + +1 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3u IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 1 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |9.9E-02 | 1 | + 1| 0 |2.5E-02 | 2 | + 2| 0 |3.1E-02 | 3 | + 3| 0 |2.6E-02 | 4 | + 4| 0 |1.1E-02 | 5 | + 5| 0 |9.8E-03 | 6 | + 6| 0 |7.2E-03 | 7 | + 7| 0 |2.3E-03 | 8 | + 8| 0 |9.9E-04 | 9 | + 9| 0 |4.1E-04 | 10 | + 10| 0 |1.6E-04 | 11 | + 11| 0 |4.4E-05 | 12 | + 12| 0 |1.0E-05 | 13 | + 13| 0 |3.3E-06 | 14 | + 14| 0 |1.3E-06 | 15 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.27E-07; ||Res||=1.31E-06 + + 15| 1 |4.7E-07 | 16 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 15 ITERATIONS +Excitation energies, hartree + 0 + 0 0.112164 + + 1 lowest LOWSPIN roots of symmetry B3u : +Root 1 Conv-d yes Tot Ene= -154.021564995 hartree (Ex Ene 3.0521 eV), U0^2=0.000000, U1^2=0.504459, U2^2=0.467727 ||Res||=4.7E-07 +Right U1: + Value i -> a + 0.4454 5( B3g ) A -> 35( Au ) B + 0.4319 6( B1u ) A -> 24( B2g ) B + 0.2763 5( B3g ) A -> 34( Au ) B + 0.1737 6( B1u ) A -> 25( B2g ) B + +Right U2: + Value i j -> a b + 0.3773 4( B2g ) A, 5( B3g ) A -> 32( Au ) A, 24( B2g ) B + -0.3266 5( B3g ) A, 4( B1u ) B -> 24( B2g ) B, 29( B3g ) B + -0.2426 5( B3g ) A, 4( B1u ) B -> 24( B2g ) B, 30( B3g ) B + -0.2400 4( B2g ) A, 5( B3g ) A -> 33( Au ) A, 24( B2g ) B + + + + EOM(2,3) CPU 53097.70 s wall 264188.99 s + + + CCMAN JOB: ALL CPU 53123.77 s wall 264341.60 s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.709 -0.552 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g + -0.343 -0.241 -0.565 -0.856 -0.467 -0.951 -0.568 + 1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u + -- Virtual -- + 0.086 0.139 0.173 0.346 0.767 0.889 1.045 1.247 + 5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag + 1.900 2.033 2.380 0.101 0.219 0.288 0.385 0.516 + 13 Ag 14 Ag 15 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g + 0.783 1.095 1.158 1.492 1.878 2.967 3.300 3.393 + 8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g + 0.157 0.892 1.765 2.313 0.168 0.925 1.830 2.611 + 2 B2g 3 B2g 4 B2g 5 B2g 2 B3g 3 B3g 4 B3g 5 B3g + 0.137 0.243 0.966 2.562 2.753 0.128 0.887 1.526 + 1 Au 2 Au 3 Au 4 Au 5 Au 2 B1u 3 B1u 4 B1u + 1.601 0.084 0.172 0.249 0.405 0.494 1.009 1.180 + 5 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u + 1.285 1.535 2.194 2.816 3.079 0.082 0.165 0.247 + 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u 5 B3u 6 B3u + 0.318 0.423 0.893 1.084 1.223 1.430 2.321 2.711 + 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u + 2.886 + 15 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.696 -0.535 -0.694 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g + -0.378 -0.807 -0.455 -0.894 -0.558 + 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u + -- Virtual -- + 0.088 0.141 0.181 0.351 0.774 0.895 1.063 1.255 + 5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag + 1.913 2.050 2.416 0.103 0.219 0.293 0.403 0.527 + 13 Ag 14 Ag 15 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g + 0.819 1.103 1.172 1.500 1.894 3.000 3.308 3.402 + 8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g + 0.047 0.187 0.955 1.825 2.360 0.095 0.225 0.995 + 1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 1 B3g 2 B3g 3 B3g + 1.884 2.655 0.173 0.376 1.032 2.605 2.794 0.139 + 4 B3g 5 B3g 1 Au 2 Au 3 Au 4 Au 5 Au 2 B1u + 0.945 1.582 1.670 0.086 0.173 0.259 0.425 0.506 + 3 B1u 4 B1u 5 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u + 1.027 1.190 1.304 1.546 2.230 2.825 3.096 0.083 + 9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u + 0.167 0.254 0.347 0.429 0.904 1.103 1.238 1.444 + 5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u + 2.342 2.729 2.905 + 13 B3u 14 B3u 15 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.243205 0.550599 + 2 C -0.243205 0.550599 + 3 C -0.243205 0.550599 + 4 C -0.243205 0.550599 + 5 H 0.243205 -0.050599 + 6 H 0.243205 -0.050599 + 7 H 0.243205 -0.050599 + 8 H 0.243205 -0.050599 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -20.8207 XY -0.0000 YY -22.8336 + XZ -0.0000 YZ 0.0000 ZZ -28.2679 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ -0.0000 XYZ 0.0000 + YYZ -0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -134.3734 XXXY -0.0000 XXYY -32.7026 + XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.7125 XYZZ 0.0000 YYZZ -31.4025 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SunJan3118:59:222021SunJan3118:59:222021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ + + Total job time: 264343.18s(wall), 53124.86s(cpu) + Sun Jan 31 18:59:22 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/EOM-SF-CC_2_3/slurm-1152032.out b/EOM-SF-CC_2_3/slurm-1152032.out index f64b73a..b88ab37 100644 --- a/EOM-SF-CC_2_3/slurm-1152032.out +++ b/EOM-SF-CC_2_3/slurm-1152032.out @@ -45,3 +45,5 @@ QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33283/hostfile # env setting # exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem33283.0 -- /mnt/beegfs/tmpdir/qchem33283.-1 +rm -rf /mnt/beegfs/tmpdir/qchem33283 diff --git a/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp b/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp new file mode 100644 index 0000000..aff9561 --- /dev/null +++ b/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp @@ -0,0 +1,28 @@ +$comment +SF-ADC2-X +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = aug-cc-pVTZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log b/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log new file mode 100644 index 0000000..aaeeb65 --- /dev/null +++ b/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log @@ -0,0 +1,774 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_adc2_x_avtz.inp +qchem AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jan 29 16:14:47 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem41096// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC2-X +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = aug-cc-pVTZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-11 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.1267750153 2.56E-02 + 2 -153.6210268922 1.66E-03 + 3 -153.6648050807 4.22E-04 + 4 -153.6686470796 1.28E-04 + 5 -153.6689108919 1.98E-05 + 6 -153.6689525176 4.59E-06 + 7 -153.6689642905 1.66E-06 + 8 -153.6689690780 6.55E-07 + 9 -153.6689701375 1.53E-07 + 10 -153.6689702010 3.44E-08 + 11 -153.6689701919 1.03E-08 + 12 -153.6689701680 4.63E-09 Convergence criterion met + --------------------------------------- + = 2.0192 + SCF time: CPU 73.93 s wall 74.48 s + SCF energy in the final basis set = -153.66897017 + Total energy in the final basis set = -153.66897017 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u + 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 + 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u + 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 + 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u + 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 + 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u + 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 + 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u + 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 + 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g + 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 + 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g + 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 + 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 + 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u + 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 + 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u + 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u + 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 + 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g + 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 + 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u + 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 + 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 + 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u + 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 + 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u + 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 + 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g + 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 + 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u + 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 + 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag + 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au + 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g + 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 + 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.705 14.797 17.069 17.531 17.566 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag + 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 + 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u + 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g + 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 + 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u + 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 + 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g + 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 + 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g + 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 + 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g + 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag + 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 + 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 + 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g + 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u + 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 + 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au + 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u + 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 + 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag + 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u + 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 + 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g + 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 + 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag + 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u + 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 + 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u + 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 + 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u + 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 + 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag + 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag + 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 + 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.958 6.983 7.707 14.806 17.076 17.539 17.575 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6689701680 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.840003, 84.995848, 20.777626] + Total [a.u.]: 207.613477 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6925097413 a.u. + Total energy: -154.3614799093 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.883653, 84.871923, 20.444900] + Total [a.u.]: 207.200476 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.528e-01 5.134e-01 0.1840 n n Guess. + 1 4 0 2.271e-01 3.875e-01 0.0245 n n + 2 6 0 6.573e-02 9.394e-02 -0.0099 n n + 3 8 0 3.138e-02 4.682e-02 -0.0168 n n + 4 10 0 9.607e-03 1.439e-02 -0.0178 n n + 5 4 0 3.182e-03 4.549e-03 -0.0178 n n Subspace collapsed. + 6 6 0 1.510e-03 2.159e-03 -0.0179 n n + 7 8 0 5.539e-04 7.913e-04 -0.0179 n n + 8 10 0 2.067e-04 3.026e-04 -0.0179 n n + 9 4 0 7.992e-05 1.132e-04 -0.0179 n n Subspace collapsed. + 10 6 0 4.320e-05 6.257e-05 -0.0179 n n + 11 8 0 1.725e-05 2.813e-05 -0.0179 n n + 12 10 0 8.008e-06 1.254e-05 -0.0179 n n + 13 4 0 2.940e-06 4.806e-06 -0.0179 n n Subspace collapsed. + 14 6 0 1.637e-06 2.661e-06 -0.0179 n n + 15 8 1 5.941e-07 1.022e-06 -0.0179 y n + 16 10 2 3.650e-07 6.533e-07 -0.0179 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0179 a.u. (converged) + State 1: excitation energy = 0.0370 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.487e-01 5.889e-01 0.0941 n n Guess. + 1 4 0 1.236e-01 1.794e-01 -0.0582 n n + 2 6 0 5.111e-02 8.435e-02 -0.0721 n n + 3 8 0 1.254e-01 2.498e-01 -0.0741 n n + 4 10 0 7.495e-02 1.497e-01 -0.0744 n n + 5 4 0 3.095e-02 6.178e-02 -0.0744 n n Subspace collapsed. + 6 6 0 1.745e-02 3.486e-02 -0.0744 n n + 7 8 0 9.712e-03 1.942e-02 -0.0744 n n + 8 10 0 5.511e-03 1.102e-02 -0.0744 n n + 9 4 0 2.284e-03 4.568e-03 -0.0744 n n Subspace collapsed. + 10 6 0 2.089e-03 4.178e-03 -0.0744 n n + 11 8 0 8.970e-04 1.794e-03 -0.0744 n n + 12 10 0 4.269e-04 8.537e-04 -0.0744 n n + 13 4 0 1.950e-04 3.901e-04 -0.0744 n n Subspace collapsed. + 14 6 1 1.117e-04 2.234e-04 -0.0744 y n + 15 8 1 6.610e-05 1.322e-04 -0.0744 y n + 16 10 1 4.168e-05 8.337e-05 -0.0744 y n + 17 4 1 1.832e-05 3.664e-05 -0.0744 y n Subspace collapsed. + 18 6 1 1.564e-05 3.128e-05 -0.0744 y n + 19 8 1 6.894e-06 1.379e-05 -0.0744 y n + 20 10 1 3.900e-06 7.800e-06 -0.0744 y n + 21 4 1 1.854e-06 3.707e-06 -0.0744 y n Subspace collapsed. + 22 6 1 1.050e-06 2.100e-06 -0.0744 y n + 23 8 1 6.418e-07 1.284e-06 -0.0744 y n + 24 10 2 4.250e-07 8.499e-07 -0.0744 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0744 a.u. (converged) + State 1: excitation energy = 0.0617 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 7.51878e-11 + + Total energy: -154.4359204311 a.u. + Excitation energy: -2.025630 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9053, V2^2 = 0.0947 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B -0.8521 + 1 (B3g) A 2 (B2g) B -0.3506 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.25487e-07 + + Total energy: -154.3793491269 a.u. + Excitation energy: -0.486246 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9004, V2^2 = 0.0996 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6145 + 1 (B3g) A 2 (B3g) B 0.4553 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 6.53347e-07 + + Total energy: -154.3245219091 a.u. + Excitation energy: 1.005678 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8978, V2^2 = 0.1022 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B -0.6094 + 1 (B3g) A 1 (B3g) B -0.4986 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 8.49947e-07 + + Total energy: -154.2998246663 a.u. + Excitation energy: 1.677724 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8271, V2^2 = 0.1729 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.6246 + 1 (B2g) A 2 (B3g) B -0.6118 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 7538.75 s wall 137433.06 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u + 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 + 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u + 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 + 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u + 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 + 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u + 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 + 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u + 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 + 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g + 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 + 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g + 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 + 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 + 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u + 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 + 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u + 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u + 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 + 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g + 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 + 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u + 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 + 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 + 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u + 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 + 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u + 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 + 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g + 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 + 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u + 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 + 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag + 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au + 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g + 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 + 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.705 14.797 17.069 17.531 17.566 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag + 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 + 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u + 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g + 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 + 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u + 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 + 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g + 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 + 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g + 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 + 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g + 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag + 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 + 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 + 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g + 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u + 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 + 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au + 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u + 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 + 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag + 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u + 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 + 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g + 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 + 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag + 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u + 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 + 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u + 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 + 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u + 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 + 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag + 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag + 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 + 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.958 6.983 7.707 14.806 17.076 17.539 17.575 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.560237 0.559616 + 2 C -0.560237 0.559616 + 3 C -0.560237 0.559616 + 4 C -0.560237 0.559616 + 5 H 0.560237 -0.059616 + 6 H 0.560237 -0.059616 + 7 H 0.560237 -0.059616 + 8 H 0.560237 -0.059616 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -20.6961 XY -0.0000 YY -22.7421 + XZ 0.0000 YZ -0.0000 ZZ -27.9466 + Octopole Moments (Debye-Ang^2) + XXX -0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0000 YZZ 0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -133.4626 XXXY -0.0000 XXYY -32.2192 + XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SunJan3106:26:372021SunJan3106:26:372021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.66897\\@ + + Total job time: 137509.36s(wall), 7614.12s(cpu) + Sun Jan 31 06:26:37 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-ADC/sf-adc2-x/q_chem b/SF-ADC/sf-adc2-x/q_chem index 5891cf0..eb11b22 100755 --- a/SF-ADC/sf-adc2-x/q_chem +++ b/SF-ADC/sf-adc2-x/q_chem @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-ADC2-X #SBATCH --nodes=1 -#SBATCH -n 16 +#SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_x_6_31G_d.log +qchem AVTZ/CBD_sf_adc2_x_avtz.inp AVTZ/CBD_sf_adc2_x_avtz.log diff --git a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp new file mode 100644 index 0000000..94d3ca6 --- /dev/null +++ b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp @@ -0,0 +1,28 @@ +$comment +SF-ADC3 +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = aug-cc-pVTZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 similarity index 81% rename from EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 rename to SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 index 4bb90f9..11b264c 100644 --- a/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 +++ b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 @@ -1,5 +1,5 @@ $comment -EOM-SF-CC(2,3) +SF-ADC3 $end $molecule @@ -12,15 +12,17 @@ H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 + $end $rem JOBTYPE = sp -METHOD = eom-cc(2,3) -BASIS = 6-31+G* -SCF_CONVERGENCE = 9 -SF_STATES = [2,2,1,1,1,1,1,1] -PURECART = 1111 +METHOD = ADC(3) +BASIS = aug-cc-pVTZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end diff --git a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log new file mode 100644 index 0000000..fb37f53 --- /dev/null +++ b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log @@ -0,0 +1,421 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp +qchem AVTZ/CBD_sf_adc3_avtz.inp_5725.0 /mnt/beegfs/tmpdir/qchem5725/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_5725.0 /mnt/beegfs/tmpdir/qchem5725/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Sun Jan 31 06:27:03 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem5725// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC3 +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = aug-cc-pVTZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-11 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.1267750153 2.56E-02 + 2 -153.6210268922 1.66E-03 + 3 -153.6648050807 4.22E-04 + 4 -153.6686470796 1.28E-04 + 5 -153.6689108919 1.98E-05 + 6 -153.6689525176 4.59E-06 + 7 -153.6689642905 1.66E-06 + 8 -153.6689690780 6.55E-07 + 9 -153.6689701375 1.53E-07 + 10 -153.6689702010 3.44E-08 + 11 -153.6689701919 1.03E-08 + 12 -153.6689701680 4.63E-09 Convergence criterion met + --------------------------------------- + = 2.0192 + SCF time: CPU 73.75 s wall 74.40 s + SCF energy in the final basis set = -153.66897017 + Total energy in the final basis set = -153.66897017 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u + 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 + 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u + 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 + 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u + 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 + 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u + 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 + 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u + 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 + 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g + 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 + 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g + 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 + 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 + 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u + 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 + 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u + 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u + 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 + 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g + 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 + 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u + 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 + 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 + 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u + 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 + 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u + 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 + 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g + 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 + 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u + 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 + 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag + 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au + 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g + 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 + 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.705 14.797 17.069 17.531 17.566 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag + 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 + 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u + 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g + 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 + 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u + 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 + 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g + 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 + 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g + 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 + 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g + 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag + 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 + 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 + 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g + 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u + 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 + 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au + 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u + 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 + 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag + 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u + 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 + 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g + 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 + 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag + 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u + 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 + 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u + 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 + 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u + 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 + 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag + 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag + 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 + 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.958 6.983 7.707 14.806 17.076 17.539 17.575 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6689701680 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.840003, 84.995848, 20.777626] + Total [a.u.]: 207.613477 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6925097413 a.u. + Total energy: -154.3614799093 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.883653, 84.871923, 20.444900] + Total [a.u.]: 207.200476 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0251322435 a.u. + Total energy: -154.3866121527 a.u. +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.218e-01 4.733e-01 0.1701 n n Guess. + 1 4 0 2.075e-01 3.467e-01 0.0309 n n + 2 6 0 5.753e-02 8.266e-02 -0.0006 n n + 3 8 0 2.338e-02 3.401e-02 -0.0056 n n + 4 10 0 7.060e-03 1.016e-02 -0.0061 n n + 5 4 0 2.525e-03 3.998e-03 -0.0062 n n Subspace collapsed. + 6 6 0 1.264e-03 1.920e-03 -0.0062 n n + 7 8 0 4.378e-04 6.569e-04 -0.0062 n n diff --git a/SF-ADC/sf-adc3/q_chem b/SF-ADC/sf-adc3/q_chem index 50632d0..b3bfebe 100755 --- a/SF-ADC/sf-adc3/q_chem +++ b/SF-ADC/sf-adc3/q_chem @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-ADC3 #SBATCH --nodes=1 -#SBATCH -n 16 +#SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp 6-31+G_d/CBD_sf_adc3_6_31G_d.log +qchem AVTZ/CBD_sf_adc3_avtz.inp AVTZ/CBD_sf_adc3_avtz.log diff --git a/SF-ADC/sf-adc3/slurm-1151682.out b/SF-ADC/sf-adc3/slurm-1151682.out deleted file mode 100644 index 9f02358..0000000 --- a/SF-ADC/sf-adc3/slurm-1151682.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD_Denis/SF-ADC/sf-adc3 -input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp -output file: 6-31+G_d/CBD_sf_adc3_6_31G_d.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem47449 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem47449 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem47449 -workdir0: /mnt/beegfs/tmpdir/qchem47449 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem47449/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem47449.0 -- /mnt/beegfs/tmpdir/qchem47449.-1 -rm -rf /mnt/beegfs/tmpdir/qchem47449 diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp index 5585c68..baeb280 100644 --- a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp @@ -1,5 +1,5 @@ $comment -SF-CIS +SCF_GUESS $end $molecule @@ -14,6 +14,27 @@ H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +UNRESTRICTED = TRUE +RPA = FALSE +$end + +@@@@@ + +$comment +SF-CIS +$end + +$molecule +read +$end + $rem JOBTYPE = sp METHOD = HF @@ -24,8 +45,9 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE +SCF_GUESS = READ $end diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log index dab5031..ea1469b 100644 --- a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log @@ -1,7 +1,7 @@ -Running Job 1 of 1 AVQZ/CBD_sf_cis_6_31G_d.inp -qchem AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ +Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp +qchem AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Sat Jan 23 19:14:14 2021 + Q-Chem begins on Fri Jan 29 13:05:16 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem22621// + Scratch files written to /mnt/beegfs/tmpdir/qchem39930// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -92,7 +92,7 @@ Checking the input file for inconsistencies... ...done. User input: -------------------------------------------------------------- $comment -SF-CIS +SCF_GUESS $end $molecule @@ -107,6 +107,345 @@ H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +UNRESTRICTED = TRUE +RPA = FALSE +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 1534 shell pairs + There are 8094 function pairs ( 9178 Cartesian) + Smallest overlap matrix eigenvalue = 5.52E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.8513121821 2.87e-03 + 2 -152.0734262071 3.67e-03 + 3 -152.3052410004 1.02e-03 + 4 -152.3246275753 3.76e-04 + 5 -152.3292850296 1.69e-04 + 6 -152.3314260829 1.88e-04 + 7 -152.3288845629 1.22e-04 + 8 -152.3279021043 2.74e-05 + 9 -152.3279519527 1.66e-05 + 10 -152.3279766103 1.21e-05 + 11 -152.3280009246 7.94e-06 + 12 -152.3280142521 5.61e-06 + 13 -152.3280238058 2.96e-06 + 14 -152.3280266327 1.31e-06 + 15 -152.3280269797 9.14e-07 + 16 -152.3280271749 4.15e-07 + 17 -152.3280272138 1.29e-07 + 18 -152.3280272157 5.06e-08 + 19 -152.3280272160 1.89e-08 + 20 -152.3280272160 9.12e-09 + 21 -152.3280272160 3.84e-09 + 22 -152.3280272160 1.07e-09 + 23 -152.3280272160 2.86e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 7.70s wall 8.00s + = 2.020313538 + SCF energy in the final basis set = -152.3280272160 + Total energy in the final basis set = -152.3280272160 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.492 -11.492 -11.492 -11.492 -0.859 -0.833 -0.793 -0.765 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.428 -0.407 -0.379 -0.353 -0.349 -0.329 -0.292 + 3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag + -- Virtual -- + -0.115 -0.096 -0.085 -0.047 -0.023 0.018 0.039 0.040 + 1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g + 0.052 0.071 0.079 0.086 0.103 0.111 0.133 0.133 + 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 2 B2g 7 Ag + 0.133 0.138 0.142 0.150 0.159 0.188 0.198 0.206 + 2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u + 0.216 0.217 0.271 0.285 0.298 0.329 0.337 0.337 + 8 B2u 8 B1g 9 B3u 9 B2u 3 B1u 9 B1g 3 B3g 3 B2g + 0.370 0.385 0.389 0.405 0.410 0.419 0.452 0.452 + 4 B1u 10 Ag 10 B2u 3 Au 10 B3u 11 Ag 11 B2u 11 B3u + 0.454 0.462 0.467 0.481 0.482 0.495 0.513 0.518 + 5 B1u 12 Ag 10 B1g 11 B1g 4 B2g 4 B3g 12 B2u 12 B3u + 0.531 0.591 0.603 0.615 0.622 0.624 0.655 0.655 + 13 Ag 5 B2g 14 Ag 13 B2u 4 Au 5 B3g 13 B3u 12 B1g + 0.663 0.711 0.718 0.730 0.738 0.756 0.765 0.769 + 5 Au 13 B1g 14 B3u 6 B1u 14 B2u 15 Ag 6 B2g 14 B1g + 0.802 0.849 0.889 0.905 0.921 0.922 0.977 0.988 + 6 B3g 16 Ag 15 B2u 15 B3u 6 Au 17 Ag 16 B3u 16 B2u + 1.024 1.155 1.165 1.178 1.182 1.273 1.338 1.469 + 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u 17 B1g 18 B2u + 1.594 1.625 1.636 1.642 1.643 1.646 1.649 1.672 + 18 B1g 7 B1u 19 Ag 7 B3g 19 B3u 8 B1u 7 B2g 7 Au + 1.696 1.708 1.724 1.728 1.733 1.750 1.778 1.780 + 19 B2u 8 B3g 19 B1g 8 B2g 20 Ag 8 Au 20 B1g 20 B3u + 1.807 1.816 1.831 1.832 1.843 1.862 1.866 1.869 + 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au 21 B2u 22 Ag + 1.879 1.928 1.949 1.955 1.958 1.983 1.984 1.987 + 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u 23 Ag 23 B3u + 2.121 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.484 -11.484 -11.484 -11.484 -0.808 -0.779 -0.749 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.423 -0.398 -0.378 -0.340 -0.284 + 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag + -- Virtual -- + -0.074 -0.037 -0.015 -0.014 0.018 0.019 0.033 0.039 + 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 4 B1g + 0.045 0.063 0.063 0.075 0.083 0.088 0.107 0.134 + 5 B2u 1 Au 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag + 0.142 0.143 0.145 0.159 0.160 0.160 0.178 0.190 + 7 B2u 7 B3u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g + 0.202 0.213 0.220 0.220 0.279 0.288 0.309 0.334 + 9 Ag 8 B3u 8 B1g 8 B2u 9 B3u 9 B2u 3 B1u 9 B1g + 0.342 0.345 0.387 0.391 0.392 0.409 0.413 0.421 + 3 B3g 3 B2g 10 Ag 10 B2u 4 B1u 3 Au 10 B3u 11 Ag + 0.455 0.455 0.469 0.473 0.474 0.484 0.505 0.511 + 11 B2u 11 B3u 10 B1g 12 Ag 5 B1u 11 B1g 4 B2g 4 B3g + 0.521 0.527 0.539 0.607 0.610 0.617 0.636 0.637 + 12 B2u 12 B3u 13 Ag 14 Ag 5 B2g 13 B2u 4 Au 5 B3g + 0.659 0.662 0.686 0.718 0.731 0.748 0.759 0.775 + 13 B3u 12 B1g 5 Au 13 B1g 14 B3u 14 B2u 15 Ag 14 B1g + 0.782 0.817 0.848 0.861 0.890 0.917 0.928 0.961 + 6 B1u 6 B2g 6 B3g 16 Ag 15 B2u 15 B3u 17 Ag 6 Au + 0.983 0.994 1.028 1.161 1.169 1.184 1.190 1.281 + 16 B3u 16 B2u 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u + 1.344 1.481 1.601 1.655 1.667 1.669 1.672 1.676 + 17 B1g 18 B2u 18 B1g 7 B1u 19 B3u 19 Ag 7 B3g 8 B1u + 1.678 1.701 1.716 1.734 1.736 1.742 1.755 1.775 + 7 B2g 7 Au 19 B2u 8 B3g 20 Ag 19 B1g 8 B2g 8 Au + 1.786 1.793 1.810 1.820 1.835 1.836 1.845 1.866 + 20 B3u 20 B1g 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au + 1.870 1.871 1.882 1.931 1.955 1.959 1.971 1.987 + 21 B2u 22 Ag 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u + 1.989 1.995 2.125 + 23 Ag 23 B3u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.069033 0.474537 + 2 C -0.069033 0.474537 + 3 C -0.069033 0.474537 + 4 C -0.069033 0.474537 + 5 H 0.069033 0.025463 + 6 H 0.069033 0.025463 + 7 H 0.069033 0.025463 + 8 H 0.069033 0.025463 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -34.6870 XY -0.0000 YY -33.2668 + XZ 0.0000 YZ -0.0000 ZZ -33.0638 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ -0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -718.4080 XXXY -0.0000 XXYY -185.8731 + XYYY -0.0000 YYYY -565.5307 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -132.7808 XYZZ 0.0000 YYZZ -106.7353 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -49.4940 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2913:05:252021FriJan2913:05:252021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.328027\\@ + + Total job time: 8.46s(wall), 7.84s(cpu) + Fri Jan 29 13:05:25 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp +qchem AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jan 29 13:05:25 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem39930// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +The previous job contains 0 fragments, simply inherited here + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$comment +SF-CIS +$end + +$molecule +read +$end + $rem JOBTYPE = sp METHOD = HF @@ -117,10 +456,11 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE +SCF_GUESS = READ $end -------------------------------------------------------------- ---------------------------------------------------------------- @@ -167,9 +507,7 @@ $end Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 hartrees - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - SAD guess density has 28.000000 electrons + Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by @@ -179,54 +517,83 @@ $end Bang C. Huynh ----------------------------------------------------------------------- Hartree-Fock + Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual). + + Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397: + + Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting. + A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -150.8548341102 7.43e-04 - 2 -152.0859868626 9.72e-04 - 3 -152.3243296108 2.94e-04 - 4 -152.3454819503 1.09e-04 - 5 -152.3507509608 4.48e-05 - 6 -152.3528158437 4.68e-05 - 7 -152.3512403585 3.71e-05 - 8 -152.3495755736 8.38e-06 - 9 -152.3496413102 4.59e-06 - 10 -152.3496666223 3.47e-06 - 11 -152.3496942174 2.35e-06 - 12 -152.3497114272 1.71e-06 - 13 -152.3497232879 1.12e-06 - 14 -152.3497303140 4.62e-07 - 15 -152.3497310785 3.05e-07 - 16 -152.3497313658 1.82e-07 - 17 -152.3497314970 4.90e-08 - 18 -152.3497315012 2.04e-08 - 19 -152.3497315018 8.42e-09 - 20 -152.3497315020 3.00e-09 - 21 -152.3497315020 1.22e-09 - 22 -152.3497315021 4.46e-10 Convergence criterion met + 1 23.3280604036 3.68e-02 + 2 -90.4736055879 1.91e-02 + 3 -105.4604309854 1.38e-02 + 4 -118.9155891900 1.17e-02 + 5 -120.7127915282 1.09e-02 + 6 -123.2635657792 9.57e-03 + 7 -126.2535860684 9.13e-03 + 8 -126.1908695608 9.11e-03 + 9 -126.9104242856 9.12e-03 + 10 -129.6679722665 8.80e-03 + 11 -130.1411609630 8.62e-03 + 12 -131.6546194182 8.05e-03 + 13 -131.7534275709 8.06e-03 + 14 -131.8724111375 8.01e-03 + 15 -131.8658178727 8.01e-03 + 16 -131.8884364100 8.00e-03 + 17 -148.4466996674 3.76e-03 + 18 -150.0991250871 2.67e-03 + 19 -152.3178537149 5.90e-04 + 20 -152.4486483776 2.51e-04 + 21 -152.5100912831 1.97e-04 + 22 -152.5600679380 1.79e-04 + 23 -152.6045608543 1.49e-04 + 24 -152.6403937723 6.75e-05 + 25 -152.6429775340 2.16e-05 + 26 -152.6434989176 1.10e-05 + 27 -152.6436547751 1.05e-05 + 28 -152.6438583243 4.59e-06 + 29 -152.6439236622 3.65e-06 + 30 -152.6439418850 2.70e-06 + 31 -152.6439663839 1.29e-06 + 32 -152.6439728557 3.32e-07 + 33 -152.6439729587 1.50e-07 + 34 -152.6439729736 9.82e-08 + 35 -152.6439729845 1.79e-08 + 36 -152.6439729849 5.50e-09 + 37 -152.6439729849 3.60e-09 + 38 -152.6439729849 1.28e-09 + 39 -152.6439729849 1.81e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 1306.85s wall 1307.00s - = 2.022295934 - SCF energy in the final basis set = -152.3497315021 - Total energy in the final basis set = -152.3497315021 + SCF time: CPU 2330.86s wall 2331.00s + = 6.225372817 + SCF energy in the final basis set = -152.6439729849 + Total energy in the final basis set = -152.6439729849 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- - 1 0 20 0.014009 0.000925 - 2 0 20 0.005628 0.000567 - 3 0 20 0.004619 0.001199 - 4 0 20 0.005086 0.000696 - 5 0 20 0.002954 0.000589 - 6 1 19 0.000634 0.000121 - 7 3 17 0.000149 0.000026 - 8 11 9 0.000031 0.000006 - 9 20 0 0.000007 0.000001 Roots Converged + 1 0 10 0.005991 0.001034 + 2 0 10 0.007227 0.001388 + 3 0 10 0.003368 0.000624 + 4 0 10 0.004026 0.000625 + 5 0 10 0.004231 0.000912 + 6 0 10 0.001450 0.000317 + 7 0 10 0.000611 0.000181 + 8 2 8 0.000357 0.000106 + 9 5 5 0.001508 0.001114 + 10 5 5 0.000358 0.000278 + 11 4 6 0.000506 0.000433 + 12 6 4 0.000130 0.000116 + 13 8 2 0.000020 0.000016 + 14 9 1 0.000005 0.000002 + 15 10 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- @@ -234,211 +601,125 @@ $end (The first "excited" state might be the ground state) --------------------------------------------------- - Excited state 1: excitation energy (eV) = -1.1729 - Total energy for state 1: -152.39283584 au - : 1.9433 - S( 2) --> S( 1) amplitude = 0.9401 alpha - S( 2) --> V( 3) amplitude = -0.1590 alpha + Excited state 1: excitation energy (eV) = -0.3622 + Total energy for state 1: -152.65728458 au + : 5.4812 + D( 12) --> V( 12) amplitude = -0.2937 + S( 1) --> S( 2) amplitude = 0.3957 alpha + S( 2) --> S( 1) amplitude = 0.8098 alpha - Excited state 2: excitation energy (eV) = -0.0004 - Total energy for state 2: -152.34974635 au - : 0.3274 - D( 12) --> V( 4) amplitude = -0.5246 - D( 12) --> V( 18) amplitude = -0.1915 - S( 1) --> V( 1) amplitude = 0.6801 alpha - S( 1) --> V( 17) amplitude = -0.2358 alpha - S( 2) --> S( 1) amplitude = 0.2257 alpha + Excited state 2: excitation energy (eV) = 0.1567 + Total energy for state 2: -152.63821503 au + : 4.3029 + D( 9) --> V( 8) amplitude = 0.2490 + D( 9) --> V( 21) amplitude = 0.3031 + D( 10) --> V( 13) amplitude = -0.2113 + D( 10) --> V( 25) amplitude = -0.3369 + D( 11) --> V( 1) amplitude = 0.3902 + D( 11) --> V( 14) amplitude = -0.2998 + D( 11) --> V( 61) amplitude = -0.1569 + D( 13) --> V( 6) amplitude = 0.3562 + D( 13) --> V( 18) amplitude = -0.3324 + S( 2) --> V( 7) amplitude = 0.1984 alpha - Excited state 3: excitation energy (eV) = 0.0055 - Total energy for state 3: -152.34952790 au - : 1.9676 - D( 9) --> V( 2) amplitude = 0.1763 - D( 12) --> V( 1) amplitude = 0.6051 - D( 12) --> V( 17) amplitude = -0.2180 - S( 1) --> V( 4) amplitude = -0.6056 alpha - S( 1) --> V( 18) amplitude = -0.2168 alpha + Excited state 3: excitation energy (eV) = 0.1663 + Total energy for state 3: -152.63786004 au + : 4.2841 + D( 9) --> V( 13) amplitude = -0.2037 + D( 9) --> V( 25) amplitude = -0.3261 + D( 10) --> V( 8) amplitude = 0.2658 + D( 10) --> V( 21) amplitude = 0.3215 + D( 11) --> V( 6) amplitude = 0.3448 + D( 11) --> V( 18) amplitude = -0.3234 + D( 13) --> V( 1) amplitude = 0.4156 + D( 13) --> V( 14) amplitude = -0.3165 + D( 13) --> V( 61) amplitude = -0.1636 - Excited state 4: excitation energy (eV) = 0.0560 - Total energy for state 4: -152.34767363 au - : 1.9637 - D( 9) --> V( 12) amplitude = 0.2055 - D( 10) --> V( 13) amplitude = -0.2420 - D( 11) --> V( 2) amplitude = -0.3862 - D( 13) --> S( 1) amplitude = 0.2726 - D( 13) --> V( 3) amplitude = 0.2946 - D( 13) --> V( 9) amplitude = 0.2002 - S( 2) --> S( 2) amplitude = 0.5752 alpha + Excited state 4: excitation energy (eV) = 0.1890 + Total energy for state 4: -152.63702683 au + : 10.1452 + D( 9) --> V( 1) amplitude = -0.3409 + D( 9) --> V( 14) amplitude = 0.2673 + D( 10) --> V( 6) amplitude = -0.3155 + D( 10) --> V( 18) amplitude = 0.2988 + D( 11) --> V( 8) amplitude = -0.2732 + D( 11) --> V( 21) amplitude = -0.3283 + D( 12) --> V( 7) amplitude = 0.1872 + D( 13) --> V( 13) amplitude = 0.2292 + D( 13) --> V( 25) amplitude = 0.3617 - Excited state 5: excitation energy (eV) = 0.1577 - Total energy for state 5: -152.34393611 au - : 1.9895 - D( 9) --> V( 6) amplitude = -0.2137 - D( 9) --> V( 13) amplitude = 0.2569 - D( 10) --> S( 2) amplitude = -0.2702 - D( 10) --> V( 12) amplitude = -0.2690 - D( 11) --> S( 1) amplitude = 0.1991 - D( 11) --> V( 3) amplitude = 0.3787 - D( 11) --> V( 9) amplitude = 0.2451 - D( 13) --> V( 2) amplitude = -0.5584 - D( 13) --> V( 8) amplitude = -0.2090 + Excited state 5: excitation energy (eV) = 0.2100 + Total energy for state 5: -152.63625386 au + : 4.3076 + D( 9) --> V( 6) amplitude = -0.3069 + D( 9) --> V( 18) amplitude = 0.2922 + D( 10) --> V( 1) amplitude = -0.3696 + D( 10) --> V( 14) amplitude = 0.2871 + D( 10) --> V( 61) amplitude = 0.1530 + D( 11) --> V( 13) amplitude = 0.2250 + D( 11) --> V( 25) amplitude = 0.3565 + D( 13) --> V( 8) amplitude = -0.2932 + D( 13) --> V( 21) amplitude = -0.3500 + S( 1) --> V( 7) amplitude = 0.1814 alpha - Excited state 6: excitation energy (eV) = 0.2275 - Total energy for state 6: -152.34137174 au - : 1.0316 - D( 12) --> V( 6) amplitude = 0.2207 - D( 12) --> V( 10) amplitude = 0.4169 - D( 12) --> V( 13) amplitude = 0.1645 - S( 1) --> S( 2) amplitude = 0.7816 alpha - S( 1) --> V( 7) amplitude = 0.2391 alpha - S( 1) --> V( 16) amplitude = 0.1694 alpha + Excited state 6: excitation energy (eV) = 1.1518 + Total energy for state 6: -152.60164460 au + : 5.4358 + S( 1) --> S( 1) amplitude = 0.6338 alpha + S( 2) --> S( 2) amplitude = 0.7033 alpha - Excited state 7: excitation energy (eV) = 0.2562 - Total energy for state 7: -152.34031736 au - : 1.0271 - S( 1) --> S( 1) amplitude = 0.9541 alpha - S( 2) --> V( 1) amplitude = -0.1988 alpha + Excited state 7: excitation energy (eV) = 1.1657 + Total energy for state 7: -152.60113382 au + : 5.1646 + D( 9) --> S( 2) amplitude = 0.3945 + D( 10) --> V( 12) amplitude = -0.3845 + D( 10) --> V( 17) amplitude = -0.1722 + D( 13) --> S( 1) amplitude = -0.7213 - Excited state 8: excitation energy (eV) = 0.4307 - Total energy for state 8: -152.33390289 au - : 1.8024 - D( 9) --> V( 3) amplitude = 0.3207 - D( 9) --> V( 9) amplitude = 0.2011 - D( 10) --> V( 2) amplitude = 0.4282 - D( 10) --> V( 8) amplitude = 0.1637 - D( 11) --> V( 6) amplitude = -0.2633 - D( 11) --> V( 13) amplitude = 0.2532 - D( 12) --> V( 4) amplitude = 0.1865 - D( 13) --> S( 2) amplitude = 0.4350 - D( 13) --> V( 12) amplitude = 0.2942 - S( 1) --> V( 1) amplitude = -0.2461 alpha + Excited state 8: excitation energy (eV) = 1.3693 + Total energy for state 8: -152.59365388 au + : 5.1756 + D( 9) --> V( 12) amplitude = 0.3822 + D( 9) --> V( 17) amplitude = 0.1711 + D( 10) --> S( 2) amplitude = -0.4581 + D( 11) --> S( 1) amplitude = 0.6844 - Excited state 9: excitation energy (eV) = 0.4493 - Total energy for state 9: -152.33322109 au - : 2.0068 - D( 9) --> S( 2) amplitude = -0.2278 - D( 9) --> V( 12) amplitude = -0.1577 - D( 10) --> V( 6) amplitude = -0.1830 - D( 11) --> V( 2) amplitude = 0.3313 - D( 13) --> V( 3) amplitude = -0.2837 - D( 13) --> V( 9) amplitude = -0.1795 - S( 2) --> S( 2) amplitude = 0.6901 alpha - S( 2) --> V( 7) amplitude = 0.2094 alpha + Excited state 9: excitation energy (eV) = 1.6857 + Total energy for state 9: -152.58202382 au + : 4.6259 + D( 9) --> S( 2) amplitude = -0.2057 + D( 9) --> V( 23) amplitude = 0.2256 + D( 10) --> V( 26) amplitude = -0.2256 + D( 11) --> V( 7) amplitude = 0.4145 + D( 12) --> V( 8) amplitude = -0.1669 + D( 12) --> V( 21) amplitude = -0.1838 + D( 13) --> V( 9) amplitude = -0.1825 + D( 13) --> V( 15) amplitude = 0.3298 + S( 1) --> V( 25) amplitude = 0.2016 alpha + S( 2) --> V( 1) amplitude = 0.4003 alpha + S( 2) --> V( 14) amplitude = -0.2359 alpha - Excited state 10: excitation energy (eV) = 0.4587 - Total energy for state 10: -152.33287393 au - : 1.0404 - D( 12) --> S( 2) amplitude = 0.7116 - D( 12) --> V( 7) amplitude = 0.2239 - D( 12) --> V( 16) amplitude = 0.1610 - S( 1) --> V( 6) amplitude = 0.2636 alpha - S( 1) --> V( 10) amplitude = 0.4949 alpha - S( 1) --> V( 13) amplitude = 0.1946 alpha - - Excited state 11: excitation energy (eV) = 0.5396 - Total energy for state 11: -152.32990164 au - : 2.1050 - D( 9) --> V( 2) amplitude = 0.4027 - D( 9) --> V( 8) amplitude = 0.1545 - D( 10) --> V( 3) amplitude = 0.3383 - D( 10) --> V( 9) amplitude = 0.2136 - D( 11) --> S( 2) amplitude = -0.3712 - D( 11) --> V( 12) amplitude = -0.2752 - D( 12) --> V( 1) amplitude = -0.2564 - D( 13) --> V( 6) amplitude = 0.2856 - D( 13) --> V( 13) amplitude = -0.2771 - S( 1) --> V( 4) amplitude = 0.2568 alpha - - Excited state 12: excitation energy (eV) = 0.9186 - Total energy for state 12: -152.31597268 au - : 1.0302 - D( 12) --> S( 1) amplitude = 0.9504 - S( 2) --> V( 4) amplitude = 0.1909 alpha - - Excited state 13: excitation energy (eV) = 1.0498 - Total energy for state 13: -152.31115200 au - : 1.1380 - D( 12) --> V( 11) amplitude = -0.5325 - D( 12) --> V( 21) amplitude = 0.2312 - S( 1) --> V( 5) amplitude = 0.6580 alpha - S( 1) --> V( 19) amplitude = -0.2953 alpha - S( 2) --> V( 10) amplitude = 0.2066 alpha - - Excited state 14: excitation energy (eV) = 1.2162 - Total energy for state 14: -152.30503746 au - : 1.1779 - D( 12) --> V( 5) amplitude = -0.5739 - D( 12) --> V( 19) amplitude = 0.2622 - D( 13) --> S( 1) amplitude = 0.3128 - S( 1) --> V( 11) amplitude = 0.5969 alpha - S( 1) --> V( 21) amplitude = -0.2534 alpha - S( 2) --> S( 2) amplitude = 0.1582 alpha - - Excited state 15: excitation energy (eV) = 1.3231 - Total energy for state 15: -152.30110824 au - : 1.0586 - S( 1) --> S( 1) amplitude = 0.2133 alpha - S( 2) --> V( 1) amplitude = 0.9342 alpha - S( 2) --> V( 17) amplitude = -0.2345 alpha - - Excited state 16: excitation energy (eV) = 1.4622 - Total energy for state 16: -152.29599652 au - : 1.9300 - D( 9) --> S( 2) amplitude = -0.3227 - D( 10) --> V( 6) amplitude = -0.1619 - D( 10) --> V( 10) amplitude = -0.2629 - D( 12) --> V( 5) amplitude = 0.1827 - D( 13) --> S( 1) amplitude = 0.7449 - D( 13) --> V( 3) amplitude = -0.2062 - S( 1) --> V( 11) amplitude = -0.1914 alpha - S( 2) --> S( 2) amplitude = -0.2340 alpha - - Excited state 17: excitation energy (eV) = 1.6712 - Total energy for state 17: -152.28831443 au - : 1.3085 - D( 9) --> V( 11) amplitude = -0.3069 - D( 10) --> V( 5) amplitude = 0.3475 - D( 10) --> V( 19) amplitude = -0.1501 - D( 11) --> V( 4) amplitude = 0.4701 - D( 11) --> V( 18) amplitude = 0.1528 - D( 13) --> V( 1) amplitude = 0.6202 - D( 13) --> V( 17) amplitude = -0.1898 - - Excited state 18: excitation energy (eV) = 1.6958 - Total energy for state 18: -152.28741179 au - : 1.3392 - D( 9) --> V( 5) amplitude = 0.3194 - D( 10) --> V( 11) amplitude = -0.3134 - D( 11) --> V( 1) amplitude = -0.5466 - D( 11) --> V( 17) amplitude = 0.1766 - D( 13) --> V( 4) amplitude = -0.5289 - D( 13) --> V( 18) amplitude = -0.1661 - S( 2) --> V( 5) amplitude = 0.2296 alpha - - Excited state 19: excitation energy (eV) = 1.7181 - Total energy for state 19: -152.28659290 au - : 1.9885 - D( 9) --> V( 10) amplitude = 0.2652 - D( 10) --> S( 2) amplitude = 0.3313 - D( 11) --> S( 1) amplitude = 0.7592 - D( 11) --> V( 3) amplitude = -0.1615 - S( 2) --> V( 6) amplitude = 0.1912 alpha - S( 2) --> V( 10) amplitude = 0.2517 alpha - - Excited state 20: excitation energy (eV) = 1.8634 - Total energy for state 20: -152.28125216 au - : 2.0104 - D( 10) --> S( 1) amplitude = 0.6854 - D( 11) --> S( 2) amplitude = 0.4298 - D( 11) --> V( 7) amplitude = 0.1892 - D( 13) --> V( 6) amplitude = -0.1582 - D( 13) --> V( 10) amplitude = -0.3813 - D( 13) --> V( 13) amplitude = -0.2231 + Excited state 10: excitation energy (eV) = 1.7653 + Total energy for state 10: -152.57909924 au + : 4.6053 + D( 9) --> V( 26) amplitude = -0.2414 + D( 10) --> S( 2) amplitude = -0.2054 + D( 10) --> V( 23) amplitude = 0.2681 + D( 11) --> V( 9) amplitude = -0.1996 + D( 11) --> V( 15) amplitude = 0.3419 + D( 12) --> V( 25) amplitude = 0.1658 + D( 13) --> V( 2) amplitude = 0.1593 + D( 13) --> V( 7) amplitude = 0.4880 + S( 1) --> V( 8) amplitude = -0.1562 alpha + S( 1) --> V( 21) amplitude = -0.1700 alpha + S( 2) --> V( 6) amplitude = 0.2432 alpha + S( 2) --> V( 18) amplitude = -0.1937 alpha --------------------------------------------------- SETman timing summary (seconds) - CPU time 6815.17s + CPU time 6602.47s System time 0.00s - Wall time 6832.40s + Wall time 6618.76s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries @@ -446,266 +727,266 @@ $end Alpha MOs, Unrestricted -- Occupied -- --11.483 -11.483 -11.483 -11.483 -0.859 -0.833 -0.792 -0.764 +-11.396 -11.396 -11.396 -11.396 -0.866 -0.841 -0.812 -0.791 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.428 -0.407 -0.379 -0.354 -0.349 -0.331 -0.292 - 3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag + -0.486 -0.470 -0.452 -0.444 -0.439 -0.382 -0.327 + 1 B1u 1 B2g 1 B3g 3 Ag 1 Au 3 B3u 3 B2u -- Virtual -- - -0.115 -0.096 -0.084 -0.046 -0.023 0.017 0.034 0.037 - 1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g - 0.044 0.048 0.053 0.061 0.078 0.081 0.093 0.096 - 6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 7 B2u - 0.097 0.097 0.098 0.113 0.116 0.135 0.147 0.152 - 2 B3g 2 B2g 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u - 0.154 0.161 0.197 0.199 0.205 0.229 0.229 0.233 - 8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 4 B1u 3 B3g 3 B2g - 0.236 0.241 0.243 0.244 0.271 0.276 0.278 0.280 - 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g 11 B3u 11 Ag - 0.282 0.292 0.292 0.293 0.296 0.297 0.308 0.309 - 3 Au 12 Ag 4 B3g 12 B2u 5 B1u 4 B2g 11 B1g 12 B3u - 0.330 0.347 0.380 0.390 0.393 0.393 0.393 0.394 - 13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B2g 13 B2u 13 B3u - 0.395 0.415 0.417 0.424 0.452 0.460 0.467 0.471 - 5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u - 0.485 0.530 0.533 0.540 0.554 0.568 0.605 0.608 + -0.115 -0.035 0.016 0.020 0.022 0.040 0.041 0.056 + 3 B1g 4 Ag 4 B3u 5 Ag 4 B2u 4 B1g 5 B3u 5 B2u + 0.078 0.090 0.094 0.096 0.096 0.097 0.098 0.100 + 2 B1u 6 Ag 6 B3u 6 B2u 2 B3g 2 B2g 5 B1g 7 Ag + 0.104 0.110 0.112 0.117 0.126 0.146 0.164 0.168 + 7 B3u 7 B2u 6 B1g 2 Au 8 Ag 7 B1g 9 Ag 8 B3u + 0.176 0.181 0.210 0.217 0.225 0.238 0.239 0.243 + 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g + 0.243 0.256 0.258 0.259 0.279 0.284 0.289 0.292 + 9 B1g 10 Ag 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g + 0.292 0.294 0.298 0.299 0.300 0.300 0.316 0.323 + 3 Au 4 B3g 5 B1u 4 B2g 12 B2u 12 Ag 12 B3u 11 B1g + 0.336 0.345 0.381 0.396 0.399 0.399 0.400 0.405 + 13 Ag 4 Au 5 Au 14 Ag 5 B3g 5 B2g 12 B1g 13 B2u + 0.407 0.408 0.426 0.431 0.449 0.463 0.475 0.477 + 6 B1u 13 B3u 13 B1g 14 B3u 6 B2g 6 B3g 15 Ag 14 B2u + 0.491 0.563 0.565 0.568 0.583 0.588 0.615 0.616 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u - 0.611 0.619 0.630 0.631 0.636 0.647 0.649 0.665 - 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u 17 B3u 19 Ag - 0.667 0.677 0.678 0.683 0.686 0.691 0.693 0.704 - 18 B2u 19 B2u 18 B3u 7 B2g 7 B3g 9 B1u 17 B1g 20 Ag - 0.704 0.712 0.713 0.731 0.732 0.755 0.756 0.762 - 19 B3u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g - 0.768 0.770 0.783 0.787 0.788 0.793 0.796 0.799 + 0.616 0.632 0.636 0.643 0.646 0.653 0.666 0.668 + 16 B2u 16 B1g 6 Au 7 B1u 17 B2u 8 B1u 17 B3u 19 Ag + 0.677 0.692 0.692 0.693 0.698 0.702 0.705 0.709 + 18 B2u 7 B3g 7 B2g 19 B2u 18 B3u 9 B1u 17 B1g 20 Ag + 0.716 0.723 0.724 0.741 0.746 0.765 0.771 0.774 + 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 22 Ag 7 Au 9 B2g + 0.779 0.789 0.790 0.793 0.800 0.804 0.806 0.811 9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u - 0.801 0.802 0.813 0.817 0.832 0.836 0.839 0.847 - 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g - 0.849 0.872 0.872 0.875 0.882 0.885 0.894 0.902 - 22 B3u 23 B3u 20 B1g 21 B1g 22 B2u 11 B2g 25 Ag 11 B3g - 0.903 0.921 0.928 0.934 0.944 0.955 0.961 0.971 + 0.812 0.818 0.820 0.823 0.842 0.843 0.851 0.859 + 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 10 Au 24 Ag 22 B3u + 0.860 0.872 0.883 0.887 0.889 0.893 0.904 0.909 + 19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g + 0.911 0.931 0.935 0.943 0.951 0.961 0.967 0.978 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u - 0.974 0.980 1.023 1.028 1.032 1.057 1.060 1.061 - 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u - 1.108 1.110 1.120 1.123 1.127 1.151 1.177 1.197 - 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g - 1.216 1.258 1.282 1.283 1.294 1.304 1.337 1.340 - 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g - 1.397 1.428 1.433 1.462 1.469 1.480 1.485 1.500 - 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u - 1.521 1.541 1.542 1.543 1.580 1.585 1.586 1.588 - 15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u - 1.595 1.601 1.621 1.648 1.649 1.661 1.670 1.677 - 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u - 1.705 1.716 1.742 1.760 1.771 1.777 1.810 1.816 - 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g - 1.840 1.840 1.870 1.897 1.903 1.944 1.946 1.964 - 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u - 1.971 1.972 1.977 1.979 1.983 1.998 2.006 2.008 - 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag - 2.020 2.026 2.030 2.041 2.042 2.049 2.054 2.067 - 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u - 2.083 2.097 2.099 2.104 2.107 2.117 2.129 2.154 - 39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u - 2.164 2.166 2.187 2.201 2.202 2.218 2.237 2.240 - 20 B2g 41 Ag 21 B2g 20 B3g 42 Ag 19 Au 39 B3u 21 B3g - 2.244 2.248 2.251 2.262 2.263 2.279 2.287 2.293 + 0.981 0.991 1.031 1.032 1.039 1.068 1.071 1.072 + 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 26 B3u 26 B2u 24 B1g + 1.115 1.120 1.128 1.134 1.134 1.162 1.189 1.204 + 12 Au 28 Ag 13 B2g 25 B1g 14 B1u 27 B2u 27 B3u 13 B3g + 1.228 1.268 1.295 1.298 1.298 1.310 1.343 1.344 + 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag 27 B1g 28 B2u + 1.416 1.435 1.440 1.479 1.488 1.491 1.506 1.524 + 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 15 B1u 30 B2u 30 B3u + 1.529 1.549 1.551 1.553 1.583 1.588 1.590 1.597 + 15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 31 B2u 30 B1g + 1.597 1.605 1.624 1.653 1.665 1.672 1.689 1.695 + 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 16 Au 33 Ag 32 B3u + 1.720 1.721 1.761 1.778 1.797 1.799 1.814 1.821 + 17 B1u 32 B2u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g + 1.851 1.853 1.879 1.902 1.915 1.954 1.964 1.980 + 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 36 Ag 35 B3u + 1.982 1.983 1.990 1.994 2.000 2.010 2.021 2.022 + 19 B1u 18 B3g 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag + 2.041 2.042 2.048 2.059 2.064 2.066 2.071 2.088 + 38 Ag 36 B3u 37 B3u 20 B1u 37 B2u 35 B1g 19 B2g 38 B3u + 2.098 2.114 2.114 2.115 2.122 2.126 2.149 2.165 + 39 Ag 19 B3g 36 B1g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u + 2.176 2.177 2.209 2.223 2.225 2.237 2.251 2.256 + 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u + 2.259 2.267 2.267 2.279 2.281 2.297 2.308 2.311 20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag - 2.297 2.309 2.311 2.312 2.316 2.317 2.326 2.342 + 2.314 2.322 2.327 2.329 2.332 2.337 2.340 2.353 24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u - 2.348 2.351 2.354 2.361 2.362 2.379 2.380 2.390 - 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g - 2.405 2.406 2.408 2.424 2.432 2.435 2.443 2.459 - 43 B2u 44 B3u 46 Ag 41 B1g 22 Au 24 B3g 26 B1u 25 B2g - 2.465 2.475 2.476 2.477 2.484 2.498 2.507 2.515 - 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g - 2.519 2.526 2.535 2.537 2.543 2.572 2.582 2.584 - 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u - 2.612 2.613 2.615 2.623 2.631 2.638 2.645 2.659 + 2.367 2.374 2.375 2.379 2.381 2.394 2.398 2.411 + 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 24 B2g 42 B2u 40 B1g + 2.417 2.419 2.420 2.436 2.449 2.450 2.456 2.469 + 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au 26 B1u 47 Ag + 2.473 2.490 2.492 2.494 2.499 2.511 2.519 2.531 + 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g 45 B3u 26 B2g + 2.532 2.539 2.547 2.551 2.559 2.587 2.596 2.599 + 43 B1g 45 B2u 46 B3u 24 Au 48 Ag 26 B3g 25 Au 47 B3u + 2.627 2.629 2.630 2.639 2.648 2.648 2.657 2.671 26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u - 2.664 2.703 2.709 2.719 2.723 2.733 2.772 2.818 - 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 29 B2g - 2.827 2.836 2.841 2.845 2.877 2.892 2.892 2.923 - 50 Ag 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 28 Au - 2.926 2.929 2.963 3.036 3.038 3.075 3.097 3.108 - 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag - 3.147 3.150 3.167 3.170 3.192 3.260 3.261 3.267 - 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 30 B3g - 3.270 3.296 3.305 3.334 3.360 3.402 3.521 3.523 - 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u - 3.623 3.665 3.692 3.723 3.963 5.719 5.745 5.755 + 2.681 2.714 2.724 2.730 2.738 2.749 2.788 2.841 + 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g 29 B1u 28 B2g 50 Ag + 2.845 2.849 2.852 2.871 2.892 2.907 2.918 2.936 + 29 B2g 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 50 B2u + 2.944 2.953 2.979 3.053 3.056 3.096 3.114 3.123 + 49 B1g 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag + 3.168 3.171 3.179 3.192 3.202 3.271 3.276 3.282 + 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 52 B1g + 3.287 3.317 3.321 3.351 3.379 3.412 3.538 3.543 + 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 54 B2u 53 B1g + 3.645 3.684 3.700 3.740 3.977 5.779 5.807 5.813 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g - 5.796 5.824 5.847 5.856 5.868 5.887 5.907 5.910 - 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u - 5.923 5.944 5.957 5.981 5.987 5.987 5.989 5.993 - 32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B3u 56 B1g 58 B2u - 6.007 6.016 6.025 6.052 6.053 6.057 6.063 6.090 - 32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g 35 B1u 33 Au - 6.095 6.104 6.108 6.114 6.118 6.128 6.135 6.144 - 58 B1g 34 B3g 60 Ag 34 B2g 60 B3u 59 B2u 61 Ag 35 B2g - 6.152 6.173 6.177 6.204 6.212 6.223 6.265 6.302 + 5.849 5.866 5.900 5.908 5.913 5.928 5.936 5.960 + 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g 33 B1u 56 B3u + 5.964 5.982 5.998 6.012 6.023 6.032 6.035 6.037 + 32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B2u 56 B1g 58 B3u + 6.055 6.056 6.057 6.090 6.093 6.095 6.098 6.125 + 32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 60 Ag + 6.130 6.133 6.143 6.146 6.158 6.174 6.174 6.177 + 58 B1g 33 Au 34 B3g 34 B2g 60 B3u 59 B2u 35 B2g 61 Ag + 6.197 6.201 6.209 6.228 6.247 6.274 6.295 6.338 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u - 6.307 6.325 6.355 6.371 6.381 6.383 6.393 6.404 - 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u - 6.417 6.426 6.430 6.443 6.445 6.457 6.458 6.467 - 38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au - 6.472 6.474 6.489 6.490 6.491 6.519 6.521 6.522 - 62 B1g 38 B2g 39 B1u 64 B3u 65 Ag 38 B3g 39 B2g 66 Ag - 6.525 6.529 6.537 6.544 6.557 6.567 6.568 6.573 - 37 Au 38 Au 63 B1g 40 B1u 64 B2u 65 B3u 65 B2u 67 Ag - 6.574 6.576 6.578 6.579 6.587 6.589 6.591 6.594 - 41 B1u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 66 B2u 64 B1g - 6.595 6.617 6.637 6.637 6.644 6.652 6.659 6.661 - 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u - 6.675 6.683 6.691 6.693 6.695 6.705 6.710 6.732 + 6.352 6.362 6.404 6.413 6.417 6.430 6.435 6.452 + 35 Au 36 B1u 63 Ag 62 B2u 62 B3u 36 B3g 36 B2g 37 B1u + 6.463 6.471 6.475 6.492 6.494 6.497 6.507 6.508 + 61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g 62 B1g 37 B3g + 6.516 6.519 6.523 6.528 6.530 6.545 6.558 6.561 + 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag 38 B3g 63 B1g + 6.561 6.564 6.571 6.578 6.584 6.592 6.592 6.595 + 39 B2g 37 Au 38 Au 40 B1u 64 B2u 67 Ag 65 B3u 41 B1u + 6.598 6.600 6.601 6.604 6.618 6.619 6.620 6.620 + 40 B2g 66 B3u 39 B3g 65 B2u 66 B2u 64 B1g 41 B2g 39 Au + 6.621 6.650 6.658 6.667 6.670 6.677 6.677 6.685 + 40 B3g 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u + 6.699 6.703 6.713 6.714 6.718 6.728 6.749 6.755 68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au - 6.739 6.739 6.745 6.753 6.767 6.789 6.792 6.795 - 42 Au 67 B1g 69 B2u 43 B1u 70 Ag 68 B1g 70 B2u 43 B2g - 6.802 6.845 6.846 6.882 6.889 6.911 6.951 6.998 + 6.757 6.771 6.772 6.781 6.801 6.816 6.816 6.817 + 67 B1g 43 B1u 69 B2u 42 Au 70 Ag 68 B1g 70 B2u 43 B2g + 6.826 6.869 6.870 6.903 6.915 6.944 6.972 7.027 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g - 7.000 7.120 7.175 7.176 7.201 7.267 7.275 7.307 - 72 Ag 72 B3u 71 B1g 73 Ag 72 B2u 73 B3u 72 B1g 73 B2u - 7.463 7.702 7.748 7.749 7.784 8.082 8.140 8.150 + 7.029 7.148 7.195 7.200 7.227 7.289 7.303 7.336 + 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u + 7.489 7.759 7.805 7.807 7.842 8.125 8.183 8.192 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag - 8.152 8.200 8.220 8.227 8.305 8.419 8.432 8.433 + 8.195 8.243 8.262 8.269 8.346 8.454 8.466 8.467 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag - 8.433 8.444 8.450 8.458 8.501 8.552 8.595 8.603 + 8.467 8.478 8.485 8.492 8.535 8.588 8.631 8.638 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u - 8.615 8.627 8.635 8.644 8.675 8.676 8.704 8.708 - 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u - 8.760 9.263 9.269 9.277 9.395 21.123 21.254 21.404 + 8.651 8.662 8.669 8.679 8.709 8.710 8.740 8.741 + 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au 77 B1g 78 B2u + 8.793 9.299 9.304 9.313 9.429 21.204 21.335 21.485 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u - 21.518 + 21.600 80 B1g Beta MOs, Unrestricted -- Occupied -- --11.475 -11.475 -11.475 -11.475 -0.807 -0.778 -0.748 -0.716 +-11.364 -11.364 -11.364 -11.364 -0.717 -0.687 -0.655 -0.620 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.423 -0.398 -0.379 -0.341 -0.284 + -0.488 -0.481 -0.472 -0.454 -0.256 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- - -0.074 -0.037 -0.015 -0.014 0.017 0.017 0.032 0.035 - 4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 1 B2g 1 B3g 4 B1g - 0.038 0.046 0.056 0.057 0.062 0.064 0.087 0.093 - 5 B2u 6 Ag 6 B3u 5 B1g 1 Au 6 B2u 6 B1g 7 Ag - 0.098 0.098 0.101 0.114 0.115 0.122 0.129 0.136 - 7 B3u 7 B2u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g - 0.148 0.156 0.157 0.163 0.200 0.205 0.207 0.231 - 9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g - 0.236 0.238 0.239 0.244 0.244 0.246 0.274 0.278 - 3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g - 0.278 0.281 0.285 0.295 0.295 0.304 0.307 0.310 - 11 B3u 11 Ag 3 Au 12 B2u 12 Ag 4 B3g 4 B2g 11 B1g - 0.310 0.312 0.331 0.360 0.385 0.391 0.396 0.397 - 5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 13 B2u 14 Ag - 0.400 0.403 0.403 0.418 0.428 0.454 0.465 0.474 - 5 B3g 13 B3u 5 B2g 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u - 0.487 0.492 0.495 0.532 0.536 0.551 0.558 0.571 - 6 B2g 14 B1g 6 B3g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g - 0.611 0.613 0.614 0.622 0.635 0.645 0.650 0.654 - 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u - 0.665 0.669 0.671 0.679 0.683 0.689 0.691 0.695 - 8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g - 0.701 0.705 0.709 0.716 0.722 0.736 0.739 0.761 - 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au - 0.770 0.774 0.777 0.779 0.787 0.790 0.790 0.797 - 22 Ag 11 B1u 9 B2g 9 B3g 8 Au 23 Ag 20 B2u 18 B1g - 0.800 0.803 0.809 0.815 0.823 0.825 0.837 0.838 - 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag - 0.848 0.851 0.855 0.878 0.883 0.885 0.891 0.893 - 19 B1g 10 Au 22 B3u 20 B1g 21 B1g 23 B3u 11 B2g 22 B2u - 0.897 0.906 0.907 0.924 0.929 0.937 0.953 0.963 - 25 Ag 11 B3g 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g - 0.966 0.976 0.978 0.984 1.029 1.030 1.035 1.062 - 22 B1g 25 B3u 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g - 1.064 1.064 1.112 1.123 1.129 1.130 1.132 1.153 - 26 B2u 26 B3u 28 Ag 12 Au 13 B2g 25 B1g 14 B1u 27 B2u - 1.178 1.211 1.223 1.272 1.289 1.289 1.301 1.305 - 27 B3u 13 B3g 26 B1g 13 Au 14 B3g 14 B2g 28 B3u 29 Ag - 1.342 1.343 1.401 1.430 1.435 1.469 1.473 1.484 - 27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u - 1.505 1.517 1.544 1.551 1.551 1.577 1.584 1.586 - 30 B3u 15 B1u 31 Ag 29 B1g 15 B2g 15 B3g 16 B1u 31 B3u - 1.589 1.589 1.597 1.607 1.627 1.650 1.650 1.674 - 30 B1g 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 33 Ag - 1.681 1.687 1.709 1.719 1.746 1.764 1.774 1.781 - 32 B3u 16 Au 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u - 1.812 1.821 1.843 1.843 1.872 1.900 1.912 1.952 - 17 B2g 17 B3g 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag - 1.953 1.975 1.975 1.977 1.983 1.984 1.988 2.001 - 34 B2u 19 B1u 35 B3u 18 B3g 34 B1g 18 B2g 35 B2u 36 B2u - 2.013 2.013 2.027 2.032 2.034 2.045 2.053 2.054 - 37 Ag 18 Au 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g - 2.064 2.076 2.091 2.102 2.107 2.109 2.117 2.119 - 19 B2g 38 B3u 39 Ag 36 B1g 19 B3g 37 B1g 21 B1u 40 Ag - 2.134 2.166 2.171 2.173 2.207 2.217 2.217 2.232 - 38 B2u 22 B1u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au - 2.244 2.251 2.256 2.259 2.260 2.270 2.274 2.289 - 39 B3u 21 B3g 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g - 2.294 2.300 2.309 2.317 2.319 2.325 2.325 2.328 - 38 B1g 44 Ag 24 B1u 40 B2u 45 Ag 23 B2g 41 B3u 22 B3g - 2.333 2.349 2.358 2.363 2.363 2.369 2.372 2.386 - 42 B3u 43 B3u 25 B1u 39 B1g 23 B3g 41 B2u 21 Au 24 B2g - 2.387 2.397 2.410 2.411 2.411 2.428 2.440 2.443 - 42 B2u 40 B1g 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au - 2.452 2.466 2.468 2.479 2.481 2.488 2.493 2.507 - 26 B1u 47 Ag 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g - 2.509 2.520 2.523 2.530 2.539 2.540 2.545 2.577 - 45 B3u 26 B2g 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g - 2.585 2.588 2.620 2.622 2.624 2.627 2.633 2.640 - 47 B3u 25 Au 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u - 2.652 2.662 2.669 2.705 2.717 2.721 2.725 2.734 - 27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g - 2.781 2.822 2.830 2.840 2.848 2.849 2.881 2.894 - 28 B2g 29 B2g 50 Ag 49 B3u 27 Au 28 B3g 49 B2u 51 Ag - 2.897 2.926 2.929 2.931 2.964 3.038 3.047 3.077 + -0.043 -0.004 0.024 0.033 0.042 0.044 0.048 0.058 + 4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 5 B2u 4 B1g 1 B2g + 0.060 0.067 0.086 0.087 0.092 0.093 0.097 0.128 + 6 Ag 1 B3g 6 B3u 6 B2u 7 Ag 5 B1g 1 Au 2 B1u + 0.130 0.132 0.138 0.142 0.142 0.147 0.150 0.155 + 7 B3u 8 Ag 6 B1g 2 B2g 7 B1g 9 Ag 2 B3g 8 B3u + 0.156 0.160 0.168 0.185 0.200 0.205 0.210 0.228 + 7 B2u 8 B2u 2 Au 8 B1g 9 B3u 3 B1u 9 B2u 3 B3g + 0.232 0.236 0.239 0.241 0.242 0.265 0.273 0.277 + 3 B2g 10 Ag 10 B2u 4 B1u 10 B3u 9 B1g 11 Ag 10 B1g + 0.281 0.285 0.288 0.293 0.296 0.305 0.309 0.312 + 3 Au 11 B3u 11 B2u 12 B2u 12 Ag 11 B1g 12 B3u 4 B2g + 0.314 0.325 0.331 0.371 0.383 0.393 0.404 0.406 + 4 B3g 5 B1u 13 Ag 4 Au 12 B1g 5 Au 13 B2u 13 B3u + 0.411 0.413 0.415 0.418 0.433 0.476 0.500 0.501 + 5 B3g 5 B2g 13 B1g 14 Ag 14 B3u 14 B2u 6 B1u 15 Ag + 0.506 0.506 0.519 0.530 0.533 0.539 0.562 0.568 + 16 Ag 14 B1g 15 B2u 6 B2g 6 B3g 15 B3u 15 B1g 17 Ag + 0.622 0.624 0.629 0.630 0.644 0.647 0.658 0.669 + 18 Ag 16 B3u 16 B1g 16 B2u 17 B2u 7 B1u 17 B3u 18 B2u + 0.678 0.679 0.680 0.683 0.687 0.687 0.689 0.694 + 8 B1u 6 Au 18 B3u 19 Ag 7 B3g 7 B2g 19 B2u 17 B1g + 0.709 0.710 0.718 0.723 0.726 0.730 0.732 0.749 + 20 Ag 9 B1u 21 Ag 19 B3u 8 B3g 8 B2g 10 B1u 7 Au + 0.769 0.781 0.782 0.784 0.788 0.791 0.792 0.795 + 11 B1u 22 Ag 20 B2u 8 Au 9 B2g 9 B3g 18 B1g 20 B3u + 0.801 0.812 0.824 0.829 0.833 0.836 0.842 0.842 + 23 Ag 21 B2u 21 B3u 24 Ag 10 B2g 9 Au 19 B1g 10 B3g + 0.843 0.858 0.867 0.883 0.887 0.897 0.907 0.909 + 12 B1u 22 B3u 10 Au 20 B1g 21 B1g 11 B2g 25 Ag 22 B2u + 0.914 0.915 0.926 0.930 0.935 0.942 0.966 0.973 + 11 B3g 23 B3u 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g + 0.976 0.978 0.989 1.000 1.035 1.040 1.052 1.060 + 25 B3u 22 B1g 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 26 B2u + 1.069 1.076 1.113 1.126 1.143 1.144 1.147 1.158 + 24 B1g 26 B3u 28 Ag 25 B1g 13 B2g 14 B1u 12 Au 27 B2u + 1.184 1.233 1.233 1.291 1.298 1.300 1.304 1.321 + 27 B3u 26 B1g 13 B3g 13 Au 14 B3g 14 B2g 29 Ag 28 B3u + 1.361 1.362 1.402 1.434 1.436 1.475 1.477 1.481 + 28 B2u 27 B1g 30 Ag 29 B3u 29 B2u 30 B2u 28 B1g 14 Au + 1.503 1.545 1.551 1.568 1.577 1.580 1.582 1.590 + 30 B3u 31 Ag 15 B1u 29 B1g 15 B2g 31 B3u 31 B2u 15 B3g + 1.599 1.603 1.623 1.635 1.637 1.645 1.658 1.687 + 30 B1g 16 B1u 15 Au 16 B2g 16 B3g 31 B1g 32 Ag 33 Ag + 1.690 1.717 1.718 1.741 1.758 1.766 1.783 1.788 + 32 B3u 17 B1u 32 B2u 16 Au 33 B3u 34 Ag 32 B1g 33 B2u + 1.812 1.827 1.850 1.858 1.879 1.902 1.933 1.969 + 17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u + 1.969 1.984 1.986 1.986 1.991 1.994 1.997 2.017 + 36 Ag 34 B1g 35 B3u 18 B3g 35 B2u 18 B2g 19 B1u 37 Ag + 2.024 2.025 2.037 2.040 2.049 2.058 2.066 2.071 + 36 B2u 18 Au 36 B3u 37 B3u 38 Ag 37 B2u 35 B1g 20 B1u + 2.082 2.091 2.108 2.117 2.121 2.124 2.127 2.142 + 19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 40 Ag 19 B3g 21 B1u + 2.153 2.193 2.198 2.202 2.250 2.254 2.265 2.266 + 38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 20 B3g 42 Ag 39 B3u + 2.269 2.287 2.290 2.291 2.297 2.301 2.311 2.313 + 19 Au 21 B3g 40 B3u 23 B1u 20 Au 43 Ag 39 B2u 38 B1g + 2.315 2.333 2.336 2.342 2.345 2.354 2.357 2.368 + 22 B2g 44 Ag 40 B2u 24 B1u 41 B3u 45 Ag 42 B3u 22 B3g + 2.369 2.377 2.389 2.389 2.391 2.391 2.401 2.402 + 23 B2g 43 B3u 41 B2u 39 B1g 23 B3g 25 B1u 21 Au 24 B2g + 2.410 2.421 2.430 2.435 2.438 2.446 2.452 2.462 + 42 B2u 46 Ag 40 B1g 43 B2u 44 B3u 24 B3g 41 B1g 26 B1u + 2.472 2.475 2.481 2.493 2.504 2.507 2.510 2.526 + 22 Au 47 Ag 25 B2g 44 B2u 45 B3u 23 Au 27 B1u 42 B1g + 2.531 2.536 2.537 2.538 2.539 2.540 2.564 2.580 + 48 Ag 25 B3g 43 B1g 45 B2u 26 B2g 24 Au 46 B3u 47 B3u + 2.588 2.606 2.628 2.637 2.639 2.644 2.656 2.657 + 26 B3g 25 Au 44 B1g 28 B1u 46 B2u 27 B2g 47 B2u 26 Au + 2.668 2.673 2.699 2.705 2.715 2.718 2.730 2.742 + 48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 46 B1g 48 B2u 47 B1g + 2.803 2.813 2.836 2.838 2.859 2.869 2.886 2.898 + 28 B2g 29 B2g 28 B3g 50 Ag 49 B3u 27 Au 51 Ag 49 B2u + 2.910 2.915 2.935 2.952 2.955 3.053 3.074 3.075 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u - 3.106 3.115 3.149 3.155 3.170 3.175 3.196 3.265 - 29 Au 52 Ag 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag - 3.272 3.274 3.280 3.298 3.307 3.336 3.365 3.404 - 30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u - 3.524 3.526 3.625 3.667 3.693 3.725 3.965 5.744 + 3.133 3.134 3.142 3.165 3.185 3.188 3.217 3.286 + 52 Ag 29 Au 50 B1g 30 B1u 30 B2g 52 B2u 51 B1g 30 B3g + 3.286 3.292 3.305 3.315 3.315 3.333 3.384 3.413 + 53 Ag 52 B3u 53 B2u 53 B3u 52 B1g 54 Ag 30 Au 54 B3u + 3.530 3.534 3.638 3.682 3.701 3.737 3.982 5.846 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u - 5.771 5.779 5.802 5.834 5.865 5.872 5.877 5.897 - 31 B2g 31 B3g 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g - 5.915 5.918 5.933 5.951 5.964 5.986 5.994 5.996 - 33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B3u 59 Ag - 5.999 6.000 6.018 6.026 6.034 6.061 6.064 6.065 - 56 B1g 58 B2u 32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g - 6.073 6.098 6.101 6.110 6.113 6.122 6.125 6.138 - 35 B1u 58 B1g 33 Au 60 Ag 34 B3g 34 B2g 60 B3u 59 B2u - 6.142 6.152 6.160 6.178 6.185 6.209 6.220 6.231 - 61 Ag 35 B2g 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g - 6.268 6.310 6.324 6.331 6.365 6.382 6.396 6.400 - 61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g - 6.400 6.421 6.431 6.434 6.444 6.457 6.458 6.466 - 62 B3u 37 B1u 38 B1u 61 B1g 64 Ag 63 B2u 37 B2g 63 B3u - 6.471 6.480 6.481 6.488 6.497 6.498 6.500 6.524 - 37 B3g 62 B1g 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag - 6.531 6.532 6.537 6.541 6.541 6.554 6.559 6.569 - 38 B3g 39 B2g 37 Au 63 B1g 38 Au 40 B1u 64 B2u 65 B3u - 6.574 6.576 6.576 6.579 6.580 6.581 6.594 6.597 - 67 Ag 41 B1u 65 B2u 40 B2g 66 B3u 39 B3g 66 B2u 40 B3g - 6.597 6.597 6.598 6.623 6.639 6.646 6.649 6.655 - 64 B1g 41 B2g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u - 6.660 6.664 6.676 6.685 6.693 6.696 6.697 6.708 - 42 B1u 67 B2u 68 B3u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u - 6.721 6.736 6.740 6.750 6.751 6.755 6.772 6.793 - 42 B3g 41 Au 67 B1g 69 B2u 42 Au 43 B1u 70 Ag 70 B2u - 6.794 6.798 6.806 6.848 6.851 6.883 6.895 6.918 - 68 B1g 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u - 6.952 7.002 7.004 7.122 7.177 7.177 7.203 7.269 - 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u - 7.277 7.310 7.465 7.704 7.750 7.752 7.786 8.083 + 5.863 5.877 5.879 5.887 5.918 5.938 5.954 5.964 + 56 Ag 31 B2g 31 B3g 32 B1u 57 Ag 56 B2u 32 B3g 33 B1u + 5.975 5.977 5.984 6.006 6.019 6.030 6.058 6.058 + 31 Au 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B2u 56 B1g + 6.058 6.060 6.077 6.081 6.094 6.120 6.126 6.127 + 58 B3u 59 Ag 32 Au 33 B3g 34 B1u 57 B1g 59 B3u 35 B1u + 6.132 6.140 6.149 6.168 6.170 6.178 6.189 6.202 + 33 B2g 60 Ag 58 B1g 34 B2g 33 Au 34 B3g 60 B3u 59 B2u + 6.203 6.209 6.224 6.233 6.243 6.255 6.282 6.301 + 35 B2g 61 Ag 60 B2u 59 B1g 35 B3g 62 Ag 34 Au 60 B1g + 6.320 6.371 6.376 6.408 6.432 6.439 6.449 6.482 + 61 B2u 61 B3u 35 Au 36 B1u 62 B3u 63 Ag 62 B2u 36 B3g + 6.486 6.497 6.505 6.508 6.519 6.521 6.524 6.527 + 36 B2g 61 B1g 37 B1u 64 Ag 38 B1u 62 B1g 63 B3u 63 B2u + 6.529 6.534 6.536 6.544 6.552 6.557 6.558 6.560 + 37 B2g 36 Au 37 B3g 64 B3u 65 Ag 38 B2g 66 Ag 39 B1u + 6.561 6.568 6.570 6.570 6.577 6.577 6.583 6.589 + 63 B1g 38 B3g 67 Ag 64 B2u 40 B1u 65 B3u 37 Au 39 B2g + 6.600 6.601 6.608 6.608 6.619 6.621 6.625 6.626 + 40 B2g 66 B3u 38 Au 39 B3g 64 B1g 65 B2u 41 B1u 66 B2u + 6.628 6.645 6.646 6.650 6.653 6.656 6.680 6.682 + 39 Au 68 Ag 41 B2g 40 B3g 65 B1g 42 B1u 66 B1g 67 B2u + 6.682 6.686 6.690 6.691 6.707 6.708 6.725 6.730 + 67 B3u 40 Au 68 B3u 42 B2g 69 Ag 41 B3g 68 B2u 69 B3u + 6.752 6.760 6.762 6.778 6.782 6.820 6.824 6.824 + 41 Au 43 B1u 67 B1g 42 B3g 69 B2u 43 B2g 68 B1g 42 Au + 6.839 6.841 6.845 6.878 6.878 6.898 6.931 6.981 + 43 B3g 70 Ag 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B2u + 6.981 7.052 7.058 7.165 7.194 7.213 7.241 7.300 + 71 B3u 72 Ag 70 B1g 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u + 7.327 7.352 7.504 7.696 7.741 7.743 7.778 8.074 72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u - 8.142 8.151 8.154 8.202 8.221 8.228 8.306 8.421 + 8.133 8.142 8.145 8.194 8.213 8.220 8.298 8.415 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u - 8.433 8.434 8.434 8.445 8.452 8.459 8.502 8.553 + 8.428 8.429 8.429 8.440 8.447 8.454 8.498 8.543 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag - 8.596 8.604 8.616 8.628 8.637 8.646 8.676 8.677 - 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u - 8.705 8.709 8.761 9.264 9.270 9.278 9.396 21.129 + 8.587 8.602 8.608 8.626 8.633 8.643 8.674 8.674 + 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au + 8.700 8.705 8.758 9.267 9.273 9.282 9.400 21.226 77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag - 21.259 21.409 21.524 + 21.355 21.506 21.620 80 B2u 80 B3u 80 B1g -------------------------------------------------------------- @@ -713,46 +994,46 @@ $end Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- - 1 C -0.042347 0.467747 - 2 C -0.042347 0.467747 - 3 C -0.042347 0.467747 - 4 C -0.042347 0.467747 - 5 H 0.042347 0.032253 - 6 H 0.042347 0.032253 - 7 H 0.042347 0.032253 - 8 H 0.042347 0.032253 + 1 C -0.000282 1.425757 + 2 C -0.000282 1.425757 + 3 C -0.000282 1.425757 + 4 C -0.000282 1.425757 + 5 H 0.000282 -0.925757 + 6 H 0.000282 -0.925757 + 7 H 0.000282 -0.925757 + 8 H 0.000282 -0.925757 -------------------------------------------------------- - Sum of atomic charges = -0.000000 + Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) - -0.0000 + 0.0000 Dipole Moment (Debye) - X 0.0000 Y -0.0000 Z 0.0000 + X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) - XX -34.7384 XY -0.0000 YY -33.3681 - XZ -0.0000 YZ -0.0000 ZZ -32.8975 + XX -29.3192 XY 0.0000 YY -30.1003 + XZ -0.0000 YZ 0.0000 ZZ -32.5746 Octopole Moments (Debye-Ang^2) - XXX 0.0000 XXY -0.0000 XYY 0.0000 - YYY -0.0000 XXZ 0.0000 XYZ -0.0000 - YYZ 0.0000 XZZ 0.0000 YZZ -0.0000 + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ -0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) - XXXX -718.9160 XXXY -0.0000 XXYY -187.6173 - XYYY -0.0000 YYYY -565.9626 XXXZ 0.0000 + XXXX -637.2489 XXXY 0.0000 XXYY -200.1344 + XYYY 0.0000 YYYY -516.8395 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 - XXZZ -131.9883 XYZZ 0.0000 YYZZ -105.9855 - XZZZ 0.0000 YZZZ -0.0000 ZZZZ -48.5524 + XXZZ -118.6516 XYZZ -0.0000 YYZZ -97.5645 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1210 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2321:29:562021SatJan2321:29:562021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.349732\\@ +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2915:34:382021FriJan2915:34:382021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.643973\\@ - Total job time: 8142.55s(wall), 8124.59s(cpu) - Sat Jan 23 21:29:56 2021 + Total job time: 8953.46s(wall), 8935.84s(cpu) + Fri Jan 29 15:34:38 2021 ************************************************************* * * diff --git a/SF-CIS/q_chem b/SF-CIS/q_chem index bb9a6fd..15ee414 100755 --- a/SF-CIS/q_chem +++ b/SF-CIS/q_chem @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-CIS #SBATCH --nodes=1 -#SBATCH -n 16 +#SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp 6-31+G_d/CBD_sf_cis_6_31G_d.log +qchem AVQZ/CBD_sf_cis_avqz.inp AVQZ/CBD_sf_cis_avqz.log diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp index fad9754..ed7c16b 100644 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp @@ -17,7 +17,7 @@ $end $rem JOBTYPE = sp METHOD = B3LYP -BASIS = aug-cc-pVQZ +BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 deleted file mode 100644 index 9555cd0..0000000 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 +++ /dev/null @@ -1,31 +0,0 @@ -$comment -SF-B3LYP -$end - -$molecule -0 3 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 -$end - -$rem -JOBTYPE = sp -METHOD = B3LYP -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 100 -MAX_CIS_CYCLES = 100 -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 -CIS_SINGLETS = TRUE -CIS_TRIPLETS = TRUE -RPA = FALSE -$end diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 deleted file mode 100644 index 4bf163c..0000000 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 +++ /dev/null @@ -1,27 +0,0 @@ -$comment -SCF_GUESS -$end - -$molecule -0 3 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 -$end - -$rem -JOBTYPE = sp -METHOD = B3LYP -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 100 -UNRESTRICTED = TRUE -RPA = FALSE -$end - diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 deleted file mode 100644 index 0cb1559..0000000 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 +++ /dev/null @@ -1,25 +0,0 @@ - -$comment -SF-B3LYP -$end - -$molecule -read -$end - -$rem -JOBTYPE = sp -METHOD = B3LYP -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 100 -MAX_CIS_CYCLES = 100 -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 -CIS_SINGLETS = TRUE -CIS_TRIPLETS = TRUE -RPA = FALSE -SCF_GUESS = READ -$end diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log index c70ad68..7400617 100644 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp -qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Mon Jan 25 17:25:16 2021 + Q-Chem begins on Fri Jan 29 11:19:59 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem48689// + Scratch files written to /mnt/beegfs/tmpdir/qchem39181// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -110,7 +110,7 @@ $end $rem JOBTYPE = sp METHOD = B3LYP -BASIS = aug-cc-pVQZ +BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 @@ -118,6 +118,300 @@ UNRESTRICTED = TRUE RPA = FALSE $end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 1534 shell pairs + There are 8094 function pairs ( 9178 Cartesian) + Smallest overlap matrix eigenvalue = 5.52E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -152.8965266604 2.80e-03 + 2 -153.4464255484 2.47e-03 + 3 -153.3271550364 3.54e-03 + 4 -153.5413851567 4.08e-04 + 5 -153.5442068809 9.60e-05 + 6 -153.5446616104 5.63e-05 + 7 -153.5449670522 5.72e-05 + 8 -153.5444805457 5.50e-05 + 9 -153.5401877240 7.61e-05 + 10 -153.5403063224 7.89e-05 + 11 -153.5407542942 7.56e-05 + 12 -153.5441442714 7.43e-05 + 13 -153.5428666491 4.61e-05 + 14 -153.5419138442 5.23e-05 + 15 -153.5414168835 5.41e-05 + 16 -153.5411034620 5.36e-05 + 17 -153.5409391937 5.14e-05 + 18 -153.5409391942 5.16e-05 + 19 -153.5406570616 5.42e-05 + 20 -153.5406021806 5.29e-05 + 21 -153.5406092381 5.37e-05 + 22 -153.5404478194 5.37e-05 + 23 -153.5409496787 4.69e-05 + 24 -153.5413905150 4.68e-05 + 25 -153.5410431233 4.37e-05 + 26 -153.5403483436 4.48e-05 + 27 -153.5407459366 3.95e-05 + 28 -153.5408390176 3.90e-05 + 29 -153.5409376830 3.79e-05 + 30 -153.5410544752 3.81e-05 + 31 -153.5408991188 3.81e-05 + 32 -153.5408380010 3.83e-05 + 33 -153.5409934030 3.81e-05 + 34 -153.5409243841 3.81e-05 + 35 -153.5411343754 3.79e-05 + 36 -153.5411482958 3.80e-05 + 37 -153.5411646743 3.78e-05 + 38 -153.5418997292 4.09e-05 + 39 -153.5410545671 3.82e-05 + 40 -153.5405786880 4.10e-05 + 41 -153.5406423136 3.93e-05 + 42 -153.5408930844 3.89e-05 + 43 -153.5406770545 3.94e-05 + 44 -153.5409087474 3.88e-05 + 45 -153.5407029485 3.95e-05 + 46 -153.5409805035 3.88e-05 + 47 -153.5406176786 3.87e-05 + 48 -153.5410238566 3.87e-05 + 49 -153.5402676322 3.86e-05 + 50 -153.5413273095 3.91e-05 + 51 -153.5413218228 3.86e-05 + 52 -153.5412267024 3.87e-05 + 53 -153.5414766873 3.86e-05 + 54 -153.5423322128 4.18e-05 + 55 -153.5416961939 3.92e-05 + 56 -153.5401645053 3.89e-05 + 57 -153.5407804171 3.91e-05 + 58 -153.5419409812 4.12e-05 + 59 -153.5422899327 5.56e-05 + 60 -153.5403975214 4.52e-05 + 61 -153.5383601068 4.96e-05 + 62 -153.5402541486 4.51e-05 + 63 -153.5382636515 5.22e-05 + 64 -153.5385784274 5.16e-05 + 65 -153.5402580235 4.86e-05 + 66 -153.5400062191 4.75e-05 + 67 -153.5397975846 4.75e-05 + 68 -153.5398139045 3.97e-05 + 69 -153.5401916846 4.13e-05 + 70 -153.5405558852 3.87e-05 + 71 -153.5430233293 4.08e-05 + 72 -153.5409503432 4.67e-05 + 73 -153.5401795818 4.80e-05 + 74 -153.5402829682 4.44e-05 + 75 -153.5421211375 4.27e-05 + 76 -153.5410857404 4.26e-05 + 77 -153.5392801550 4.80e-05 + 78 -153.5395769029 4.10e-05 + 79 -153.5398068618 4.10e-05 + 80 -153.5384754880 4.17e-05 + 81 -153.5391948322 4.22e-05 + 82 -153.5399890055 4.37e-05 + 83 -153.5403888690 4.63e-05 + 84 -153.5390851914 4.65e-05 + 85 -153.5377596956 4.68e-05 + 86 -153.5385763263 4.27e-05 + 87 -153.5376277465 3.82e-05 + 88 -153.5417741600 4.15e-05 + 89 -153.5401316145 4.07e-05 + 90 -153.5395610380 4.08e-05 + 91 -153.5388720629 4.03e-05 + 92 -153.5383623520 4.06e-05 + 93 -153.5401463929 3.91e-05 + 94 -153.5416236278 3.85e-05 + 95 -153.5415551987 3.97e-05 + 96 -153.5388902682 4.01e-05 + 97 -153.5398270201 4.01e-05 + 98 -153.5466075668 3.79e-05 + 99 -153.5462456442 3.79e-05 + 100 -153.5456151364 3.81e-05 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter + + + +Running Job 2 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jan 29 11:21:19 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem39181// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +The previous job contains 0 fragments, simply inherited here + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$comment +SF-B3LYP +$end + +$molecule +read +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 10 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +SCF_GUESS = READ +$end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) @@ -163,9 +457,7 @@ $end Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 hartrees - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - SAD guess density has 28.000000 electrons + Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by @@ -177,16 +469,125 @@ $end Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid + Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual). + + Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397: + + Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting. + A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -152.9069661080 8.16e-04 - 2 -153.4726504697 6.57e-04 - 3 -153.2876330115 1.06e-03 - 4 -153.5706770808 1.09e-04 - 5 -153.5735259097 2.93e-05 - 6 -153.5739424303 1.42e-05 - 7 -153.5742426865 1.43e-05 + 1 15.1392927890 3.38e-02 + 2 -79.9177946669 4.97e-02 + 3 -82.0201472784 4.60e-02 + 4 -81.9905617882 5.42e-02 + 5 -81.6288198399 6.00e-02 + 6 -80.9747474946 6.03e-02 + 7 -80.0479912068 6.98e-02 + 8 -79.1984587803 7.27e-02 + 9 -79.3842329294 7.69e-02 + 10 -81.3007219733 5.71e-02 + 11 -82.3500534763 5.95e-02 + 12 -81.9386138217 5.74e-02 + 13 -82.3008184102 5.56e-02 + 14 -166.5107283252 3.58e-01 + 15 -111.5137712951 3.15e-01 + 16 -200.7783866909 5.69e-01 + 17 578.0071267410 8.24e-01 + 18 364.4395445276 8.00e-01 + 19 -110.0717506035 6.62e-02 + 20 -278.1461505296 3.94e-02 + 21 -110.4839486564 1.69e-01 + 22 -165.5286452297 7.44e-02 + 23 -124.0542694772 1.00e-01 + 24 -169.2968401877 2.73e-02 + 25 -405.2232883728 4.48e-01 + 26 -591.9933426440 6.22e-01 + 27 -699.6664995676 7.64e-01 + 28 -297.2829736874 1.80e-01 + 29 -455.4195905735 3.07e-01 + 30 -223.2881425028 3.73e-02 + 31 -270.0081899508 1.29e-01 + 32 -231.4368287738 7.65e-02 + 33 -165.5507261840 6.89e-03 + 34 -158.0459353671 4.54e-03 + 35 -161.1796538229 4.00e-03 + 36 -156.7249127364 4.18e-03 + 37 -158.8765758410 2.36e-03 + 38 -156.5445803447 2.18e-03 + 39 -155.4707656803 1.42e-03 + 40 -194.0460108636 3.99e-02 + 41 -196.1738099324 4.18e-02 + 42 -268.2439199929 1.35e-01 + 43 -178.4989104151 2.51e-02 + 44 -192.0505408529 3.87e-02 + 45 -191.9918501459 3.81e-02 + 46 -176.3177359647 2.27e-02 + 47 -171.4107287703 1.98e-02 + 48 -172.4567146555 2.08e-02 + 49 -174.3598016685 2.27e-02 + 50 -176.0049388131 2.42e-02 + 51 -176.0222322632 2.26e-02 + 52 -181.5620300672 2.83e-02 + 53 -152.0441702949 2.97e-03 + 54 -154.3096609300 1.98e-03 + 55 -154.2097450977 1.22e-03 + 56 -153.4638651678 1.68e-03 + 57 -153.4737110807 1.68e-03 + 58 -153.2992376061 1.74e-03 + 59 -152.9124307434 1.83e-03 + 60 -153.4800280243 1.48e-03 + 61 -151.3883783693 2.65e-03 + 62 -157.3674002676 7.72e-03 + 63 -155.4842858006 1.05e-03 + 64 -152.7284106810 2.05e-03 + 65 -151.3035353722 2.76e-03 + 66 -150.6969715932 3.89e-03 + 67 -151.7481932518 3.94e-03 + 68 -154.8225966252 9.93e-04 + 69 -154.7058134828 1.03e-03 + 70 -154.9328689900 8.85e-04 + 71 -157.1945279336 1.18e-03 + 72 -155.2254126706 5.74e-04 + 73 -156.5189682944 1.10e-03 + 74 -154.7208631091 6.91e-04 + 75 -153.4419116030 1.43e-03 + 76 -152.9706926131 1.68e-03 + 77 -154.7647729483 6.37e-04 + 78 -150.3979473246 3.10e-03 + 79 -150.3750527278 3.10e-03 + 80 -150.3910694228 3.18e-03 + 81 -154.6322564721 1.19e-03 + 82 -155.9229089438 1.00e-03 + 83 -148.9341222615 4.75e-03 + 84 -154.3131919861 1.48e-03 + 85 -153.8417966377 1.43e-03 + 86 -155.0594249930 9.21e-04 + 87 -153.6112325894 1.72e-03 + 88 -154.0246155763 1.41e-03 + 89 -154.0726628351 1.33e-03 + 90 -153.9503900334 1.42e-03 + 91 -154.4048817385 1.38e-03 + 92 -154.0834537839 1.52e-03 + 93 -154.0796551913 1.42e-03 + 94 -154.4945336302 1.10e-03 + 95 -154.1150662768 1.19e-03 + 96 -154.4758398748 1.06e-03 + 97 -153.9674222242 1.43e-03 + 98 -153.9407279194 1.49e-03 + 99 -153.9728607548 1.46e-03 + 100 -154.7126637479 1.05e-03 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter + + diff --git a/SF-TDDFT/b3lyp/q_chem b/SF-TDDFT/b3lyp/q_chem index f618aa0..5488354 100755 --- a/SF-TDDFT/b3lyp/q_chem +++ b/SF-TDDFT/b3lyp/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=cbutadiene #SBATCH --nodes=1 -#SBATCH -n 16 +#SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/b3lyp/slurm-1151687.out b/SF-TDDFT/b3lyp/slurm-1151687.out deleted file mode 100644 index 636aaae..0000000 --- a/SF-TDDFT/b3lyp/slurm-1151687.out +++ /dev/null @@ -1,47 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD_Denis/SF-TDDFT/b3lyp -input file: AVQZ/CBD_sf_td_b3lyp_avqz.inp -output file: AVQZ/CBD_sf_td_b3lyp_avqz.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem48689 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem48689 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem48689 -workdir0: /mnt/beegfs/tmpdir/qchem48689 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem48689/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE