From b4d0c86196698b4fd5b4135bec7e6a460c741a33 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 22 Mar 2021 16:57:11 +0100 Subject: [PATCH] SF-TDDFT D4h --- .../6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.inp | 31 + .../6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.log | 404 ++++++++++++ D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/q_chem | 7 + .../BHHLYP/6-31+G_d/slurm-1157646.out | 49 ++ .../BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.inp | 30 + .../BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.log | 430 ++++++++++++ D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/q_chem | 7 + .../SF-TDDFT/BHHLYP/AVDZ/slurm-1157647.out | 49 ++ .../BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.inp | 30 + .../BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.log | 622 ++++++++++++++++++ D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/q_chem | 7 + .../SF-TDDFT/BHHLYP/AVQZ/slurm-1157649.out | 49 ++ .../BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.inp | 30 + .../BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.log | 506 ++++++++++++++ D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/q_chem | 7 + .../SF-TDDFT/BHHLYP/AVTZ/slurm-1157648.out | 49 ++ .../6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.inp | 31 + .../6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.log | 404 ++++++++++++ .../SF-TDDFT/CAMB3LYP/6-31+G_d/q_chem | 7 + .../CAMB3LYP/6-31+G_d/slurm-1157525.out | 49 ++ .../CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.inp | 30 + .../CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.log | 433 ++++++++++++ D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/q_chem | 7 + .../SF-TDDFT/CAMB3LYP/AVDZ/slurm-1157526.out | 49 ++ .../CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.inp | 30 + .../CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.log | 622 ++++++++++++++++++ D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/q_chem | 7 + .../SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.out | 49 ++ .../CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.inp | 30 + .../CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.log | 508 ++++++++++++++ D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/q_chem | 7 + .../SF-TDDFT/CAMB3LYP/AVTZ/slurm-1157527.out | 49 ++ 32 files changed, 4619 insertions(+) create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.inp create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.log create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/slurm-1157646.out create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.log create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/slurm-1157647.out create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.log create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/slurm-1157649.out create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.log create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/slurm-1157648.out create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.inp create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.log create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/slurm-1157525.out create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.log create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/slurm-1157526.out create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.log create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.out create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.log create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/slurm-1157527.out diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.inp new file mode 100644 index 0000000..b9b7b71 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.log new file mode 100644 index 0000000..4eb3b4b --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.log @@ -0,0 +1,404 @@ + +Running Job 1 of 1 CBD_sf_td_BHHLYP_6_31G_d.inp +qchem CBD_sf_td_BHHLYP_6_31G_d.inp_31959.0 /mnt/beegfs/tmpdir/qchem31959/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_6_31G_d.inp_31959.0 /mnt/beegfs/tmpdir/qchem31959/ + 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 Mon Mar 22 14:44:21 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31959// + 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-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 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 -155.6447401533 4.10e-02 + 2 -154.5441168557 2.69e-03 + 3 -154.5614424612 1.85e-03 + 4 -154.5734470201 2.68e-04 + 5 -154.5737393715 3.23e-05 + 6 -154.5737470446 1.21e-05 + 7 -154.5737485256 2.26e-06 + 8 -154.5737485797 2.80e-07 + 9 -154.5737485803 4.23e-08 + 10 -154.5737485804 4.33e-09 + 11 -154.5737485803 5.50e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.73s wall 4.00s + = 2.007529609 + SCF energy in the final basis set = -154.5737485803 + Total energy in the final basis set = -154.5737485803 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.009027 0.001894 + 2 0 10 0.001571 0.000201 + 3 0 10 0.000349 0.000086 + 4 2 8 0.000083 0.000023 + 5 5 5 0.000027 0.000009 + 6 5 5 0.000011 0.000002 + 7 10 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.4734 + Total energy for state 1: -154.55635062 au + : 0.0418 + S( 1) --> S( 1) amplitude = 0.6866 alpha + S( 2) --> S( 2) amplitude = 0.6866 alpha + + Excited state 2: excitation energy (eV) = 0.5370 + Total energy for state 2: -154.55401489 au + : 2.0169 + S( 1) --> S( 1) amplitude = -0.6927 alpha + S( 2) --> S( 2) amplitude = 0.6927 alpha + + Excited state 3: excitation energy (eV) = 1.7788 + Total energy for state 3: -154.50837944 au + : 0.0179 + S( 1) --> S( 2) amplitude = 0.7006 alpha + S( 2) --> S( 1) amplitude = -0.7006 alpha + + Excited state 4: excitation energy (eV) = 1.9315 + Total energy for state 4: -154.50276790 au + : 0.0177 + S( 1) --> S( 2) amplitude = 0.7010 alpha + S( 2) --> S( 1) amplitude = 0.7010 alpha + + Excited state 5: excitation energy (eV) = 5.1324 + Total energy for state 5: -154.38513649 au + : 1.0119 + S( 2) --> V( 1) amplitude = 0.9754 alpha + + Excited state 6: excitation energy (eV) = 5.1324 + Total energy for state 6: -154.38513649 au + : 1.0119 + S( 1) --> V( 1) amplitude = 0.9754 alpha + + Excited state 7: excitation energy (eV) = 5.2455 + Total energy for state 7: -154.38098021 au + : 1.0141 + S( 1) --> V( 2) amplitude = 0.6963 alpha + S( 2) --> V( 3) amplitude = 0.6963 alpha + + Excited state 8: excitation energy (eV) = 5.2996 + Total energy for state 8: -154.37899041 au + : 1.0114 + S( 1) --> V( 2) amplitude = 0.6972 alpha + S( 2) --> V( 3) amplitude = -0.6972 alpha + + Excited state 9: excitation energy (eV) = 5.4315 + Total energy for state 9: -154.37414285 au + : 1.0095 + S( 1) --> V( 3) amplitude = 0.6952 alpha + S( 2) --> V( 2) amplitude = 0.6952 alpha + + Excited state 10: excitation energy (eV) = 5.4819 + Total energy for state 10: -154.37229127 au + : 1.0084 + S( 1) --> V( 3) amplitude = -0.6964 alpha + S( 2) --> V( 2) amplitude = 0.6964 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 2.50s + System time 0.00s + Wall time 2.88s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.611 -10.611 -10.611 -10.610 -1.014 -0.753 -0.753 -0.605 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.604 -0.465 -0.465 -0.433 -0.433 -0.232 -0.232 + 3 A1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.044 0.047 0.047 0.068 0.077 0.085 0.098 0.113 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g + 0.122 0.122 0.131 0.131 0.183 0.188 0.200 0.200 + 2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu + 0.235 0.255 0.275 0.275 0.310 0.352 0.352 0.397 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.657 0.661 0.750 0.751 0.765 0.765 0.790 0.790 + 3 B2g 6 B1g 7 A1g 3 A2u 3 Eg 3 Eg 9 Eu 9 Eu + 0.815 0.885 0.916 0.970 0.970 0.988 1.090 1.112 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.112 1.303 1.319 1.319 1.376 1.395 1.609 1.609 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.709 1.727 1.957 2.075 2.083 2.083 2.274 2.274 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.408 2.515 2.526 2.526 2.764 2.764 2.776 3.050 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 3.174 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.603 -10.602 -10.602 -10.602 -0.984 -0.720 -0.720 -0.595 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.587 -0.453 -0.425 -0.425 -0.357 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.023 -0.023 0.043 0.046 0.046 0.068 0.088 0.097 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.115 0.123 0.129 0.129 0.136 0.136 0.186 0.202 + 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu + 0.202 0.237 0.243 0.257 0.293 0.293 0.320 0.355 + 6 Eu 4 B1g 2 B2u 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.355 0.406 0.661 0.688 0.753 0.787 0.798 0.798 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.806 0.806 0.856 0.896 0.920 0.978 0.978 0.995 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.095 1.124 1.124 1.309 1.328 1.328 1.416 1.443 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.651 1.651 1.714 1.741 1.962 2.108 2.108 2.119 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.311 2.311 2.447 2.536 2.536 2.550 2.781 2.781 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 2.809 3.056 3.181 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.209942 0.532300 + 2 C -0.209942 0.532300 + 3 C -0.209942 0.532300 + 4 C -0.209942 0.532300 + 5 H 0.209942 -0.032300 + 6 H 0.209942 -0.032300 + 7 H 0.209942 -0.032300 + 8 H 0.209942 -0.032300 + -------------------------------------------------------- + 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 -21.7579 XY -0.0000 YY -21.7579 + XZ 0.0000 YZ 0.0000 ZZ -27.5661 + 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 -111.1925 XXXY 0.0000 XXYY -45.7260 + XYYY -0.0000 YYYY -111.1925 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.4535 XYZZ 0.0000 YYZZ -31.4535 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.0266 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2214:44:282021MonMar2214:44:282021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 6.92s(wall), 6.35s(cpu) + Mon Mar 22 14:44:28 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/q_chem new file mode 100644 index 0000000..3c59f25 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BHHLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BHHLYP_6_31G_d.inp CBD_sf_td_BHHLYP_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/slurm-1157646.out b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/slurm-1157646.out new file mode 100644 index 0000000..81b3779 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/slurm-1157646.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d +input file: CBD_sf_td_BHHLYP_6_31G_d.inp +output file: CBD_sf_td_BHHLYP_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: qchem31959 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem31959 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem31959 +workdir0: /mnt/beegfs/tmpdir/qchem31959 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31959/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem31959.0 -- /mnt/beegfs/tmpdir/qchem31959.-1 +rm -rf /mnt/beegfs/tmpdir/qchem31959 diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.inp b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.inp new file mode 100644 index 0000000..0d06190 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.log b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.log new file mode 100644 index 0000000..a6b87da --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.log @@ -0,0 +1,430 @@ + +Running Job 1 of 1 CBD_sf_td_BHHLYP_avdz.inp +qchem CBD_sf_td_BHHLYP_avdz.inp_31648.0 /mnt/beegfs/tmpdir/qchem31648/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avdz.inp_31648.0 /mnt/beegfs/tmpdir/qchem31648/ + 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 Mon Mar 22 14:44:19 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31648// + 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-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 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 -155.6828493180 2.66e-02 + 2 -154.5465720423 2.02e-03 + 3 -154.5650192166 1.54e-03 + 4 -154.5864117372 1.65e-04 + 5 -154.5866993430 2.05e-05 + 6 -154.5867068415 7.86e-06 + 7 -154.5867084761 1.44e-06 + 8 -154.5867085317 1.60e-07 + 9 -154.5867085358 2.66e-08 + 10 -154.5867085373 2.98e-09 + 11 -154.5867085369 3.75e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.95s wall 9.00s + = 2.007951543 + SCF energy in the final basis set = -154.5867085369 + Total energy in the final basis set = -154.5867085369 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.006483 0.001429 + 2 0 10 0.001091 0.000146 + 3 0 10 0.000236 0.000036 + 4 2 8 0.000049 0.000012 + 5 5 5 0.000015 0.000005 + 6 9 1 0.000007 0.000002 + 7 10 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.4759 + Total energy for state 1: -154.56921916 au + : 0.0421 + S( 1) --> S( 1) amplitude = 0.6874 alpha + S( 2) --> S( 2) amplitude = 0.6874 alpha + + Excited state 2: excitation energy (eV) = 0.5269 + Total energy for state 2: -154.56734525 au + : 2.0182 + S( 1) --> S( 1) amplitude = -0.6934 alpha + S( 2) --> S( 2) amplitude = 0.6934 alpha + + Excited state 3: excitation energy (eV) = 1.7364 + Total energy for state 3: -154.52289800 au + : 0.0200 + S( 1) --> S( 2) amplitude = 0.7003 alpha + S( 2) --> S( 1) amplitude = -0.7003 alpha + + Excited state 4: excitation energy (eV) = 1.9131 + Total energy for state 4: -154.51640467 au + : 0.0175 + S( 1) --> S( 2) amplitude = 0.7012 alpha + S( 2) --> S( 1) amplitude = 0.7012 alpha + + Excited state 5: excitation energy (eV) = 4.7042 + Total energy for state 5: -154.41383204 au + : 1.0105 + S( 2) --> V( 1) amplitude = 0.9742 alpha + S( 2) --> V( 16) amplitude = 0.1871 alpha + + Excited state 6: excitation energy (eV) = 4.7042 + Total energy for state 6: -154.41383204 au + : 1.0105 + S( 1) --> V( 1) amplitude = 0.9742 alpha + S( 1) --> V( 16) amplitude = 0.1871 alpha + + Excited state 7: excitation energy (eV) = 5.0327 + Total energy for state 7: -154.40175905 au + : 1.0131 + S( 1) --> V( 2) amplitude = -0.6766 alpha + S( 1) --> V( 8) amplitude = 0.1632 alpha + S( 2) --> V( 3) amplitude = 0.6766 alpha + S( 2) --> V( 9) amplitude = 0.1632 alpha + + Excited state 8: excitation energy (eV) = 5.0786 + Total energy for state 8: -154.40007173 au + : 1.0108 + S( 1) --> V( 2) amplitude = 0.6797 alpha + S( 2) --> V( 3) amplitude = 0.6797 alpha + + Excited state 9: excitation energy (eV) = 5.1846 + Total energy for state 9: -154.39617880 au + : 1.0094 + S( 1) --> V( 3) amplitude = 0.6803 alpha + S( 1) --> V( 9) amplitude = 0.1743 alpha + S( 2) --> V( 2) amplitude = -0.6803 alpha + S( 2) --> V( 8) amplitude = 0.1743 alpha + + Excited state 10: excitation energy (eV) = 5.2257 + Total energy for state 10: -154.39466633 au + : 1.0085 + S( 1) --> V( 3) amplitude = 0.6834 alpha + S( 1) --> V( 9) amplitude = 0.1598 alpha + S( 2) --> V( 2) amplitude = 0.6834 alpha + S( 2) --> V( 8) amplitude = -0.1598 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 14.85s + System time 0.00s + Wall time 15.55s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.614 -10.614 -10.614 -10.613 -1.014 -0.753 -0.753 -0.604 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233 + 3 A1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.014 0.024 0.024 0.042 0.073 0.075 0.089 0.095 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g + 0.101 0.101 0.110 0.110 0.123 0.133 0.133 0.135 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.162 0.171 0.212 0.212 0.240 0.249 0.249 0.286 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.304 0.312 0.341 0.342 0.342 0.350 0.381 0.381 + 6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg + 0.390 0.391 0.440 0.457 0.466 0.466 0.509 0.509 + 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu + 0.530 0.530 0.532 0.544 0.557 0.573 0.573 0.601 + 4 Eg 4 Eg 3 A2g 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u + 0.637 0.640 0.664 0.664 0.687 0.750 0.750 0.752 + 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u + 0.757 0.778 0.906 0.906 0.916 0.918 0.918 0.939 + 9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g + 0.977 0.977 1.052 1.154 1.179 1.210 1.246 1.273 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.319 1.358 1.358 1.415 1.475 1.475 1.476 1.560 + 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g + 1.571 1.573 1.573 1.582 1.688 1.688 1.701 1.701 + 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.753 1.855 1.872 1.872 1.963 2.038 2.074 2.101 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.101 2.117 2.140 2.140 2.188 2.435 2.519 2.540 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.540 2.553 2.631 2.631 2.822 3.261 3.450 3.450 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.215 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.606 -10.605 -10.605 -10.605 -0.985 -0.720 -0.720 -0.594 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.586 -0.454 -0.424 -0.424 -0.360 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.026 -0.026 0.013 0.024 0.024 0.042 0.078 0.088 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.096 0.101 0.101 0.117 0.122 0.122 0.125 0.133 + 5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu + 0.133 0.135 0.169 0.214 0.214 0.214 0.242 0.259 + 6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu + 0.259 0.291 0.308 0.317 0.344 0.344 0.345 0.349 + 8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g + 0.387 0.387 0.396 0.410 0.456 0.458 0.474 0.474 + 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu + 0.512 0.512 0.536 0.545 0.545 0.545 0.577 0.580 + 11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu + 0.580 0.609 0.638 0.640 0.667 0.667 0.721 0.754 + 12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.760 0.766 0.766 0.800 0.908 0.908 0.918 0.942 + 9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg + 0.942 0.954 0.980 0.980 1.059 1.156 1.180 1.220 + 6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.263 1.306 1.336 1.361 1.361 1.424 1.477 1.486 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.486 1.570 1.576 1.588 1.594 1.594 1.708 1.708 + 17 Eu 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu + 1.725 1.725 1.768 1.863 1.875 1.875 1.963 2.062 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.104 2.104 2.106 2.134 2.157 2.157 2.191 2.437 + 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.539 2.544 2.544 2.555 2.642 2.642 2.825 3.271 + 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.461 3.461 4.224 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.384115 0.562337 + 2 C 0.384115 0.562337 + 3 C 0.384115 0.562337 + 4 C 0.384115 0.562337 + 5 H -0.384115 -0.062337 + 6 H -0.384115 -0.062337 + 7 H -0.384115 -0.062337 + 8 H -0.384115 -0.062337 + -------------------------------------------------------- + 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 -21.8233 XY -0.0000 YY -21.8233 + XZ -0.0000 YZ -0.0000 ZZ -27.3325 + 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 -110.5270 XXXY 0.0000 XXYY -46.2118 + XYYY -0.0000 YYYY -110.5270 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.7624 XYZZ -0.0000 YYZZ -30.7624 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.2064 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:44:442021MonMar2214:44:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 24.94s(wall), 23.98s(cpu) + Mon Mar 22 14:44:44 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/q_chem new file mode 100644 index 0000000..7583add --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BHHLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BHHLYP_avdz.inp CBD_sf_td_BHHLYP_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/slurm-1157647.out b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/slurm-1157647.out new file mode 100644 index 0000000..588da2c --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/slurm-1157647.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ +input file: CBD_sf_td_BHHLYP_avdz.inp +output file: CBD_sf_td_BHHLYP_avdz.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: qchem31648 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem31648 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem31648 +workdir0: /mnt/beegfs/tmpdir/qchem31648 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31648/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem31648.0 -- /mnt/beegfs/tmpdir/qchem31648.-1 +rm -rf /mnt/beegfs/tmpdir/qchem31648 diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.inp b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.inp new file mode 100644 index 0000000..cdd7d76 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.log b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.log new file mode 100644 index 0000000..17e3f5e --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.log @@ -0,0 +1,622 @@ + +Running Job 1 of 1 CBD_sf_td_BHHLYP_avqz.inp +qchem CBD_sf_td_BHHLYP_avqz.inp_31967.0 /mnt/beegfs/tmpdir/qchem31967/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avqz.inp_31967.0 /mnt/beegfs/tmpdir/qchem31967/ + 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 Mon Mar 22 14:44:21 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31967// + 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-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 9128 shell pairs + There are 126416 function pairs ( 204748 Cartesian) + Smallest overlap matrix eigenvalue = 5.72E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 3.302E-10 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 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 -155.6962891349 6.83e-03 + 2 -154.5914247926 5.53e-04 + 3 -154.6100329687 4.29e-04 + 4 -154.6338049546 4.92e-05 + 5 -154.6341525705 6.41e-06 + 6 -154.6341612518 2.19e-06 + 7 -154.6341630458 5.25e-07 + 8 -154.6341631583 6.64e-08 + 9 -154.6341631598 1.00e-08 + 10 -154.6341631583 1.25e-09 + 11 -154.6341631592 1.95e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 809.99s wall 811.00s + = 2.008584864 + SCF energy in the final basis set = -154.6341631592 + Total energy in the final basis set = -154.6341631592 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.003135 0.000706 + 2 0 10 0.000563 0.000073 + 3 0 10 0.000124 0.000019 + 4 3 7 0.000027 0.000005 + 5 8 2 0.000009 0.000003 + 6 10 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.4975 + Total energy for state 1: -154.61588194 au + : 0.0429 + S( 1) --> S( 1) amplitude = 0.6863 alpha + S( 2) --> S( 2) amplitude = 0.6863 alpha + + Excited state 2: excitation energy (eV) = 0.5431 + Total energy for state 2: -154.61420507 au + : 2.0196 + S( 1) --> S( 1) amplitude = -0.6922 alpha + S( 2) --> S( 2) amplitude = 0.6922 alpha + + Excited state 3: excitation energy (eV) = 1.7476 + Total energy for state 3: -154.56994105 au + : 0.0209 + S( 1) --> S( 2) amplitude = 0.6992 alpha + S( 2) --> S( 1) amplitude = -0.6992 alpha + + Excited state 4: excitation energy (eV) = 1.9300 + Total energy for state 4: -154.56323746 au + : 0.0183 + S( 1) --> S( 2) amplitude = 0.7002 alpha + S( 2) --> S( 1) amplitude = 0.7002 alpha + + Excited state 5: excitation energy (eV) = 4.6864 + Total energy for state 5: -154.46193997 au + : 1.0110 + S( 2) --> V( 1) amplitude = 0.9566 alpha + S( 2) --> V( 12) amplitude = 0.2463 alpha + + Excited state 6: excitation energy (eV) = 4.6864 + Total energy for state 6: -154.46193997 au + : 1.0110 + S( 1) --> V( 1) amplitude = 0.9566 alpha + S( 1) --> V( 12) amplitude = 0.2463 alpha + + Excited state 7: excitation energy (eV) = 5.0139 + Total energy for state 7: -154.44990467 au + : 1.0134 + S( 1) --> V( 2) amplitude = 0.6552 alpha + S( 1) --> V( 8) amplitude = 0.2350 alpha + S( 2) --> V( 3) amplitude = 0.6552 alpha + S( 2) --> V( 9) amplitude = -0.2350 alpha + + Excited state 8: excitation energy (eV) = 5.0579 + Total energy for state 8: -154.44829029 au + : 1.0112 + S( 1) --> V( 2) amplitude = 0.6598 alpha + S( 1) --> V( 8) amplitude = 0.2221 alpha + S( 2) --> V( 3) amplitude = -0.6598 alpha + S( 2) --> V( 9) amplitude = 0.2221 alpha + + Excited state 9: excitation energy (eV) = 5.1543 + Total energy for state 9: -154.44474785 au + : 1.0099 + S( 1) --> V( 3) amplitude = 0.6638 alpha + S( 1) --> V( 9) amplitude = -0.2253 alpha + S( 2) --> V( 2) amplitude = 0.6638 alpha + S( 2) --> V( 8) amplitude = 0.2253 alpha + + Excited state 10: excitation energy (eV) = 5.1933 + Total energy for state 10: -154.44331360 au + : 1.0091 + S( 1) --> V( 3) amplitude = -0.6681 alpha + S( 1) --> V( 9) amplitude = 0.2123 alpha + S( 2) --> V( 2) amplitude = 0.6681 alpha + S( 2) --> V( 8) amplitude = 0.2123 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 4231.27s + System time 0.00s + Wall time 4239.24s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.603 -10.602 -10.602 -10.601 -1.011 -0.751 -0.751 -0.603 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.009 0.018 0.018 0.034 0.051 0.065 0.070 0.071 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 A1g + 0.074 0.074 0.075 0.075 0.091 0.093 0.099 0.099 + 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu + 0.115 0.130 0.169 0.169 0.174 0.180 0.180 0.190 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u + 0.199 0.202 0.226 0.227 0.231 0.231 0.232 0.232 + 3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg + 0.237 0.268 0.268 0.272 0.280 0.283 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1.570 1.618 1.618 1.642 1.649 1.685 + 4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g + 1.719 1.735 1.735 1.735 1.736 1.738 1.752 1.752 + 5 B1u 30 Eu 30 Eu 19 B1g 12 A2u 10 A2g 31 Eu 31 Eu + 1.782 1.782 1.815 1.836 1.913 1.913 1.929 1.929 + 15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg + 1.930 1.943 1.943 1.970 1.978 1.985 1.992 1.997 + 23 A1g 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 6 B1u 33 Eu + 1.997 2.002 2.012 2.015 2.021 2.033 2.047 2.102 + 33 Eu 20 B1g 11 A2g 24 A1g 5 A1u 25 A1g 21 B1g 14 A2u + 2.106 2.111 2.111 2.139 2.181 2.185 2.185 2.195 + 13 B2g 18 Eg 18 Eg 12 B2u 14 B2g 19 Eg 19 Eg 34 Eu + 2.195 2.217 2.217 2.248 2.260 2.260 2.287 2.301 + 34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g + 2.319 2.327 2.327 2.327 2.327 2.336 2.336 2.336 + 26 A1g 20 Eg 20 Eg 37 Eu 37 Eu 16 A2u 21 Eg 21 Eg + 2.381 2.411 2.411 2.435 2.439 2.439 2.499 2.526 + 13 B2u 38 Eu 38 Eu 12 A2g 22 Eg 22 Eg 14 B2u 27 A1g + 2.528 2.530 2.530 2.555 2.593 2.593 2.626 2.634 + 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u + 2.652 2.652 2.665 2.665 2.723 2.723 2.725 2.742 + 23 Eg 23 Eg 15 B2u 15 B2g 41 Eu 41 Eu 7 A1u 24 B1g + 2.744 2.761 2.765 2.785 2.931 2.935 2.944 2.962 + 17 A2u 28 A1g 14 A2g 16 B2g 15 A2g 29 A1g 25 B1g 17 B2g + 2.968 2.968 2.987 2.987 2.992 3.053 3.072 3.107 + 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg + 3.107 3.122 3.165 3.165 3.337 3.337 3.344 3.344 + 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 45 Eu 45 Eu + 3.345 3.361 3.424 3.469 3.496 3.496 3.508 3.546 + 9 B1u 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg + 3.546 3.591 3.591 3.633 3.633 3.646 3.652 3.664 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.756 3.773 3.802 3.802 3.830 3.833 3.877 3.877 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.898 3.899 3.899 3.974 4.005 4.086 4.104 4.104 + 29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.139 4.139 4.169 4.221 4.228 4.256 4.256 4.308 + 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.348 4.365 4.453 4.453 4.486 4.500 4.516 4.548 + 10 A1u 34 A1g 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu + 4.548 4.690 4.690 4.700 4.838 4.888 4.888 4.902 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 5.026 5.061 5.170 5.170 5.275 5.364 5.449 5.464 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.545 5.562 5.671 5.702 5.736 5.854 5.854 5.875 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 5.875 5.912 5.912 5.963 6.029 6.098 6.135 6.145 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 24 A2u + 6.161 6.161 6.188 6.188 6.190 6.238 6.238 6.252 + 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g + 6.297 6.297 6.342 6.348 6.395 6.434 6.434 6.436 + 34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g + 6.466 6.491 6.494 6.506 6.506 6.531 6.531 6.544 + 21 A2g 25 A2u 39 A1g 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.544 6.625 6.637 6.684 6.694 6.694 6.742 6.773 + 36 Eg 23 B2u 36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg + 6.773 6.802 6.833 6.839 6.850 6.850 6.928 6.950 + 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu + 6.950 7.038 7.063 7.073 7.073 7.110 7.157 7.157 + 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.261 7.296 7.301 7.301 7.313 7.321 7.451 7.451 + 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg + 7.561 7.561 7.588 7.650 7.650 7.660 7.710 7.715 + 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g + 7.779 7.813 7.890 7.898 7.898 8.015 8.037 8.037 + 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu + 8.042 8.125 8.126 8.126 8.306 8.327 8.367 8.405 + 15 B1u 40 B1g 41 Eg 41 Eg 27 B2g 28 A2u 44 A1g 25 A2g + 8.441 8.441 8.515 8.515 8.552 8.572 8.672 8.682 + 42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg + 8.682 8.730 8.741 8.766 8.810 8.810 8.949 8.949 + 43 Eg 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 9.017 9.044 9.184 9.217 9.273 9.275 9.275 9.284 + 16 B1u 43 B1g 46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 72 Eu + 9.284 9.292 9.406 9.409 9.409 9.502 9.565 9.565 + 72 Eu 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.723 9.763 9.879 9.902 9.918 9.952 9.952 9.956 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g + 9.995 10.234 10.234 10.382 10.382 10.497 10.497 10.552 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.625 10.778 10.929 11.058 11.058 11.310 11.402 11.526 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.526 12.383 12.514 13.105 13.105 13.978 25.396 25.561 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 25.587 25.587 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.618523 0.515948 + 2 C -0.618523 0.515948 + 3 C -0.618523 0.515948 + 4 C -0.618523 0.515948 + 5 H 0.618523 -0.015948 + 6 H 0.618523 -0.015948 + 7 H 0.618523 -0.015948 + 8 H 0.618523 -0.015948 + -------------------------------------------------------- + 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 -21.7563 XY 0.0000 YY -21.7563 + XZ 0.0000 YZ -0.0000 ZZ -27.2531 + 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 -109.9910 XXXY 0.0000 XXYY -45.6264 + XYYY 0.0000 YYYY -109.9910 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -30.7029 XYZZ -0.0000 YYZZ -30.7029 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.6254 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2216:08:372021MonMar2216:08:372021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 5056.14s(wall), 5046.68s(cpu) + Mon Mar 22 16:08:37 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/q_chem new file mode 100644 index 0000000..43a22e7 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BHHLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BHHLYP_avqz.inp CBD_sf_td_BHHLYP_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/slurm-1157649.out b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/slurm-1157649.out new file mode 100644 index 0000000..f2388ec --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/slurm-1157649.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ +input file: CBD_sf_td_BHHLYP_avqz.inp +output file: CBD_sf_td_BHHLYP_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: qchem31967 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem31967 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem31967 +workdir0: /mnt/beegfs/tmpdir/qchem31967 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31967/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem31967.0 -- /mnt/beegfs/tmpdir/qchem31967.-1 +rm -rf /mnt/beegfs/tmpdir/qchem31967 diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.inp b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.inp new file mode 100644 index 0000000..686c959 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.log b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.log new file mode 100644 index 0000000..33af6dc --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.log @@ -0,0 +1,506 @@ + +Running Job 1 of 1 CBD_sf_td_BHHLYP_avtz.inp +qchem CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/ + 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 Mon Mar 22 14:44:20 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31823// + 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-BHHLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 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 -155.6908640642 1.24e-02 + 2 -154.5818805908 9.99e-04 + 3 -154.6004332601 7.77e-04 + 4 -154.6241191463 8.59e-05 + 5 -154.6244504833 1.11e-05 + 6 -154.6244587132 3.91e-06 + 7 -154.6244604173 9.05e-07 + 8 -154.6244605551 1.09e-07 + 9 -154.6244604832 1.75e-08 + 10 -154.6244605583 6.44e-09 + 11 -154.6244605218 1.98e-09 + 12 -154.6244605851 2.07e-09 + 13 -154.6244605646 6.04e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 80.97s wall 81.00s + = 2.008535358 + SCF energy in the final basis set = -154.6244605646 + Total energy in the final basis set = -154.6244605646 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.004300 0.000959 + 2 0 10 0.000750 0.000099 + 3 0 10 0.000166 0.000025 + 4 2 8 0.000037 0.000007 + 5 6 4 0.000011 0.000004 + 6 9 1 0.000005 0.000001 + 7 10 0 0.000004 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.4955 + Total energy for state 1: -154.60625180 au + : 0.0428 + S( 1) --> S( 1) amplitude = 0.6869 alpha + S( 2) --> S( 2) amplitude = 0.6869 alpha + + Excited state 2: excitation energy (eV) = 0.5409 + Total energy for state 2: -154.60458177 au + : 2.0195 + S( 1) --> S( 1) amplitude = -0.6928 alpha + S( 2) --> S( 2) amplitude = 0.6928 alpha + + Excited state 3: excitation energy (eV) = 1.7447 + Total energy for state 3: -154.56034381 au + : 0.0208 + S( 1) --> S( 2) amplitude = 0.6996 alpha + S( 2) --> S( 1) amplitude = -0.6996 alpha + + Excited state 4: excitation energy (eV) = 1.9269 + Total energy for state 4: -154.55364808 au + : 0.0182 + S( 1) --> S( 2) amplitude = 0.7006 alpha + S( 2) --> S( 1) amplitude = 0.7006 alpha + + Excited state 5: excitation energy (eV) = 4.6906 + Total energy for state 5: -154.45208508 au + : 1.0110 + S( 2) --> V( 1) amplitude = 0.9650 alpha + S( 2) --> V( 14) amplitude = 0.2280 alpha + + Excited state 6: excitation energy (eV) = 4.6906 + Total energy for state 6: -154.45208508 au + : 1.0110 + S( 1) --> V( 1) amplitude = 0.9650 alpha + S( 1) --> V( 14) amplitude = 0.2280 alpha + + Excited state 7: excitation energy (eV) = 5.0203 + Total energy for state 7: -154.43996647 au + : 1.0135 + S( 1) --> V( 2) amplitude = 0.6657 alpha + S( 1) --> V( 8) amplitude = -0.2046 alpha + S( 2) --> V( 3) amplitude = 0.6657 alpha + S( 2) --> V( 9) amplitude = 0.2046 alpha + + Excited state 8: excitation energy (eV) = 5.0649 + Total energy for state 8: -154.43832716 au + : 1.0112 + S( 1) --> V( 2) amplitude = 0.6697 alpha + S( 1) --> V( 8) amplitude = -0.1908 alpha + S( 2) --> V( 3) amplitude = -0.6697 alpha + S( 2) --> V( 9) amplitude = -0.1908 alpha + + Excited state 9: excitation energy (eV) = 5.1649 + Total energy for state 9: -154.43465538 au + : 1.0099 + S( 1) --> V( 3) amplitude = 0.6720 alpha + S( 1) --> V( 9) amplitude = 0.2026 alpha + S( 2) --> V( 2) amplitude = 0.6720 alpha + S( 2) --> V( 8) amplitude = -0.2026 alpha + + Excited state 10: excitation energy (eV) = 5.2046 + Total energy for state 10: -154.43319423 au + : 1.0091 + S( 1) --> V( 3) amplitude = -0.6758 alpha + S( 1) --> V( 9) amplitude = -0.1888 alpha + S( 2) --> V( 2) amplitude = 0.6758 alpha + S( 2) --> V( 8) amplitude = -0.1888 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 303.62s + System time 0.00s + Wall time 306.20s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.605 -10.604 -10.604 -10.603 -1.011 -0.752 -0.752 -0.603 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.011 0.020 0.020 0.037 0.062 0.071 0.075 0.082 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g + 0.085 0.085 0.091 0.091 0.102 0.106 0.114 0.114 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.134 0.150 0.182 0.182 0.201 0.206 0.206 0.228 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.230 0.247 0.267 0.275 0.275 0.283 0.283 0.284 + 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g + 0.285 0.306 0.338 0.339 0.339 0.343 0.366 0.366 + 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu + 0.383 0.401 0.401 0.421 0.421 0.424 0.429 0.435 + 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 4 A2u 4 B2g + 0.447 0.454 0.458 0.458 0.480 0.500 0.515 0.519 + 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg + 0.519 0.541 0.594 0.611 0.611 0.614 0.655 0.663 + 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu + 0.663 0.665 0.679 0.679 0.711 0.760 0.776 0.776 + 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu + 0.792 0.794 0.835 0.844 0.844 0.848 0.848 0.858 + 2 B1u 6 A2u 11 B1g 7 Eg 7 Eg 13 A1g 5 A2g 17 Eu + 0.858 0.896 0.904 0.928 0.933 0.933 0.961 0.961 + 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 0.970 1.010 1.010 1.018 1.026 1.044 1.044 1.085 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g + 1.087 1.087 1.095 1.118 1.118 1.153 1.153 1.164 + 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 14 B1g + 1.181 1.181 1.229 1.233 1.280 1.290 1.325 1.325 + 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 22 Eu 22 Eu + 1.326 1.330 1.404 1.404 1.418 1.420 1.454 1.476 + 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.476 1.541 1.577 1.590 1.590 1.598 1.658 1.676 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.676 1.706 1.719 1.719 1.737 1.743 1.814 1.834 + 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg + 1.834 1.839 1.839 1.854 1.925 1.925 1.934 1.953 + 13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 9 B2u + 1.960 2.044 2.064 2.064 2.117 2.117 2.202 2.241 + 18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 9 A2g + 2.241 2.252 2.252 2.435 2.450 2.485 2.553 2.691 + 4 A1u 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu + 2.691 2.746 2.765 2.919 2.919 2.925 2.934 2.999 + 30 Eu 20 B1g 21 A1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g + 3.019 3.024 3.034 3.072 3.072 3.160 3.185 3.185 + 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.272 3.272 3.314 3.335 3.350 3.365 3.368 3.368 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg + 3.391 3.409 3.409 3.514 3.549 3.549 3.596 3.596 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu + 3.603 3.641 3.703 3.712 3.721 3.721 3.730 3.730 + 24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu + 3.741 3.804 3.804 3.835 3.890 3.904 3.968 3.972 + 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg + 3.972 4.024 4.024 4.086 4.086 4.104 4.146 4.150 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u + 4.257 4.342 4.342 4.365 4.365 4.407 4.438 4.447 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.542 4.542 4.582 4.633 4.758 4.758 4.775 4.844 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u + 4.844 4.856 4.914 4.922 4.922 5.146 5.149 5.249 + 26 B1g 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g 27 B1g 14 A2g + 5.300 5.300 5.433 5.433 5.555 5.655 5.681 5.681 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.756 5.984 6.041 6.041 6.210 6.659 6.659 6.895 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.425 14.433 15.242 16.654 16.654 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.596 -10.596 -10.596 -10.595 -0.982 -0.719 -0.719 -0.594 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.585 -0.454 -0.424 -0.424 -0.360 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.026 -0.026 0.010 0.020 0.020 0.036 0.063 0.074 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.081 0.085 0.085 0.098 0.098 0.103 0.104 0.106 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g + 0.113 0.113 0.148 0.182 0.182 0.187 0.203 0.212 + 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu + 0.212 0.231 0.233 0.246 0.267 0.277 0.277 0.285 + 8 Eu 3 A2u 5 B1g 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g + 0.288 0.288 0.292 0.307 0.339 0.345 0.345 0.363 + 3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u + 0.372 0.372 0.382 0.406 0.406 0.424 0.424 0.434 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g + 0.436 0.438 0.450 0.458 0.459 0.459 0.490 0.497 + 7 B1g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.519 0.526 0.526 0.542 0.593 0.611 0.611 0.613 + 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g + 0.655 0.664 0.664 0.668 0.691 0.691 0.716 0.776 + 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u + 0.779 0.779 0.803 0.819 0.847 0.847 0.848 0.849 + 16 Eu 16 Eu 6 A2u 2 B1u 7 Eg 7 Eg 11 B1g 5 A2g + 0.852 0.858 0.858 0.898 0.910 0.938 0.942 0.942 + 13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg + 0.969 0.969 0.974 1.016 1.016 1.019 1.028 1.047 + 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g + 1.052 1.084 1.089 1.089 1.098 1.134 1.134 1.160 + 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg + 1.160 1.170 1.181 1.181 1.229 1.243 1.282 1.291 + 10 Eg 14 B1g 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g + 1.329 1.329 1.331 1.340 1.408 1.408 1.421 1.426 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.462 1.499 1.499 1.542 1.588 1.597 1.597 1.605 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.672 1.683 1.683 1.707 1.728 1.728 1.743 1.761 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u + 1.824 1.841 1.841 1.849 1.849 1.862 1.935 1.935 + 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 27 Eu 27 Eu + 1.939 1.958 1.967 2.051 2.074 2.074 2.120 2.120 + 19 A1g 9 B2u 18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu + 2.215 2.240 2.258 2.258 2.265 2.455 2.455 2.485 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g + 2.579 2.702 2.702 2.752 2.769 2.943 2.945 2.949 + 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg + 2.949 3.012 3.034 3.053 3.055 3.077 3.077 3.169 + 15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g + 3.198 3.198 3.290 3.290 3.318 3.336 3.370 3.373 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u + 3.385 3.385 3.407 3.427 3.427 3.522 3.563 3.563 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.606 3.606 3.612 3.659 3.721 3.724 3.739 3.739 + 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg + 3.743 3.743 3.747 3.812 3.812 3.839 3.900 3.907 + 35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g + 3.987 3.992 3.992 4.025 4.025 4.089 4.089 4.113 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.168 4.170 4.271 4.343 4.343 4.375 4.375 4.411 + 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.448 4.461 4.556 4.556 4.588 4.636 4.761 4.761 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.775 4.845 4.847 4.867 4.921 4.921 4.930 5.149 + 15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g + 5.159 5.246 5.311 5.311 5.436 5.436 5.556 5.658 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.682 5.682 5.758 5.996 6.045 6.045 6.211 6.660 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.660 6.897 7.427 14.441 15.251 16.661 16.661 + 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.515338 0.531216 + 2 C -0.515338 0.531216 + 3 C -0.515338 0.531216 + 4 C -0.515338 0.531216 + 5 H 0.515338 -0.031216 + 6 H 0.515338 -0.031216 + 7 H 0.515338 -0.031216 + 8 H 0.515338 -0.031216 + -------------------------------------------------------- + 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 -21.7554 XY -0.0000 YY -21.7554 + XZ 0.0000 YZ 0.0000 ZZ -27.2931 + 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 -109.9998 XXXY 0.0000 XXYY -45.6191 + XYYY -0.0000 YYYY -109.9998 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.7669 XYZZ -0.0000 YYZZ -30.7669 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7709 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:50:482021MonMar2214:50:482021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 388.65s(wall), 385.48s(cpu) + Mon Mar 22 14:50:48 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/q_chem new file mode 100644 index 0000000..0f04fed --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BHHLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BHHLYP_avtz.inp CBD_sf_td_BHHLYP_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/slurm-1157648.out b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/slurm-1157648.out new file mode 100644 index 0000000..556d885 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/slurm-1157648.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ +input file: CBD_sf_td_BHHLYP_avtz.inp +output file: CBD_sf_td_BHHLYP_avtz.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: qchem31823 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem31823 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem31823 +workdir0: /mnt/beegfs/tmpdir/qchem31823 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31823/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem31823.0 -- /mnt/beegfs/tmpdir/qchem31823.-1 +rm -rf /mnt/beegfs/tmpdir/qchem31823 diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.inp new file mode 100644 index 0000000..93af64f --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.log new file mode 100644 index 0000000..b210645 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.log @@ -0,0 +1,404 @@ + +Running Job 1 of 1 CBD_sf_td_CAMB3LYP_6_31G_d.inp +qchem CBD_sf_td_CAMB3LYP_6_31G_d.inp_29032.0 /mnt/beegfs/tmpdir/qchem29032/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_6_31G_d.inp_29032.0 /mnt/beegfs/tmpdir/qchem29032/ + 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 Mon Mar 22 07:10:05 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem29032// + 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-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -155.6033168401 4.01e-02 + 2 -154.5457089888 2.75e-03 + 3 -154.5595538204 2.14e-03 + 4 -154.5754157358 1.76e-04 + 5 -154.5755546253 3.01e-05 + 6 -154.5755604110 9.83e-06 + 7 -154.5755614043 1.62e-06 + 8 -154.5755614324 1.81e-07 + 9 -154.5755614327 2.32e-08 + 10 -154.5755614335 2.82e-09 + 11 -154.5755614333 4.22e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.70s wall 4.00s + = 2.004903537 + SCF energy in the final basis set = -154.5755614333 + Total energy in the final basis set = -154.5755614333 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.007387 0.001206 + 2 0 10 0.001390 0.000179 + 3 0 10 0.000369 0.000097 + 4 3 7 0.000087 0.000023 + 5 5 5 0.000026 0.000008 + 6 5 5 0.000016 0.000003 + 7 10 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.8952 + Total energy for state 1: -154.54266469 au + : 0.0219 + S( 1) --> S( 1) amplitude = 0.6966 alpha + S( 2) --> S( 2) amplitude = 0.6966 alpha + + Excited state 2: excitation energy (eV) = 0.9158 + Total energy for state 2: -154.54190647 au + : 2.0061 + S( 1) --> S( 1) amplitude = 0.6993 alpha + S( 2) --> S( 2) amplitude = -0.6993 alpha + + Excited state 3: excitation energy (eV) = 1.4983 + Total energy for state 3: -154.52050041 au + : 0.0114 + S( 1) --> S( 2) amplitude = 0.7018 alpha + S( 2) --> S( 1) amplitude = -0.7018 alpha + + Excited state 4: excitation energy (eV) = 1.5669 + Total energy for state 4: -154.51797755 au + : 0.0111 + S( 1) --> S( 2) amplitude = 0.7019 alpha + S( 2) --> S( 1) amplitude = 0.7019 alpha + + Excited state 5: excitation energy (eV) = 5.0729 + Total energy for state 5: -154.38913538 au + : 1.0095 + S( 2) --> V( 1) amplitude = 0.9782 alpha + + Excited state 6: excitation energy (eV) = 5.0729 + Total energy for state 6: -154.38913538 au + : 1.0095 + S( 1) --> V( 1) amplitude = 0.9782 alpha + + Excited state 7: excitation energy (eV) = 5.1937 + Total energy for state 7: -154.38469622 au + : 1.0125 + S( 1) --> V( 2) amplitude = -0.6959 alpha + S( 2) --> V( 3) amplitude = 0.6959 alpha + + Excited state 8: excitation energy (eV) = 5.2608 + Total energy for state 8: -154.38222894 au + : 1.0083 + S( 1) --> V( 2) amplitude = 0.6978 alpha + S( 2) --> V( 3) amplitude = 0.6978 alpha + + Excited state 9: excitation energy (eV) = 5.3400 + Total energy for state 9: -154.37931823 au + : 1.0078 + S( 1) --> V( 3) amplitude = 0.6938 alpha + S( 2) --> V( 2) amplitude = -0.6938 alpha + + Excited state 10: excitation energy (eV) = 5.4054 + Total energy for state 10: -154.37691566 au + : 1.0053 + S( 1) --> V( 3) amplitude = 0.6962 alpha + S( 2) --> V( 2) amplitude = 0.6962 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 5.23s + System time 0.00s + Wall time 5.53s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.277 -10.276 -10.276 -10.276 -0.976 -0.732 -0.732 -0.599 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.595 -0.467 -0.466 -0.433 -0.433 -0.244 -0.244 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.049 0.052 0.052 0.073 0.083 0.091 0.104 0.119 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g + 0.128 0.128 0.136 0.136 0.187 0.193 0.206 0.206 + 2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu + 0.239 0.256 0.274 0.274 0.313 0.350 0.350 0.389 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.648 0.651 0.733 0.741 0.748 0.748 0.768 0.768 + 3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu + 0.797 0.871 0.890 0.949 0.949 0.962 1.075 1.100 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.100 1.275 1.298 1.298 1.354 1.377 1.585 1.585 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.677 1.707 1.920 2.037 2.045 2.045 2.236 2.236 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.366 2.472 2.478 2.478 2.714 2.714 2.732 2.993 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 3.117 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.269 -10.269 -10.269 -10.269 -0.952 -0.705 -0.705 -0.590 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.580 -0.454 -0.424 -0.424 -0.379 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.025 -0.025 0.049 0.051 0.051 0.073 0.092 0.102 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.121 0.125 0.134 0.134 0.138 0.138 0.191 0.207 + 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu + 0.207 0.233 0.241 0.258 0.291 0.291 0.322 0.354 + 6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.354 0.398 0.653 0.675 0.745 0.764 0.776 0.776 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.783 0.783 0.831 0.883 0.896 0.958 0.958 0.969 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.082 1.112 1.112 1.281 1.308 1.308 1.392 1.421 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.623 1.623 1.682 1.724 1.927 2.072 2.072 2.082 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.274 2.274 2.407 2.490 2.490 2.509 2.735 2.735 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 2.769 3.002 3.126 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.193869 0.528868 + 2 C -0.193869 0.528868 + 3 C -0.193869 0.528868 + 4 C -0.193869 0.528868 + 5 H 0.193869 -0.028868 + 6 H 0.193869 -0.028868 + 7 H 0.193869 -0.028868 + 8 H 0.193869 -0.028868 + -------------------------------------------------------- + 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 -21.9359 XY -0.0000 YY -21.9359 + XZ -0.0000 YZ -0.0000 ZZ -27.5114 + 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 -113.7367 XXXY -0.0000 XXYY -46.2577 + XYYY -0.0000 YYYY -113.7367 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -31.7642 XYZZ -0.0000 YYZZ -31.7642 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -37.3616 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2207:10:162021MonMar2207:10:162021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 10.59s(wall), 10.05s(cpu) + Mon Mar 22 07:10:16 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/q_chem new file mode 100644 index 0000000..3f0a5c4 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-CAMB3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_CAMB3LYP_6_31G_d.inp CBD_sf_td_CAMB3LYP_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/slurm-1157525.out b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/slurm-1157525.out new file mode 100644 index 0000000..35894e5 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/slurm-1157525.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d +input file: CBD_sf_td_CAMB3LYP_6_31G_d.inp +output file: CBD_sf_td_CAMB3LYP_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: qchem29032 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem29032 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem29032 +workdir0: /mnt/beegfs/tmpdir/qchem29032 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem29032/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem29032.0 -- /mnt/beegfs/tmpdir/qchem29032.-1 +rm -rf /mnt/beegfs/tmpdir/qchem29032 diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.inp b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.inp new file mode 100644 index 0000000..bde2000 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.log b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.log new file mode 100644 index 0000000..1cb04bf --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/CBD_sf_td_CAMB3LYP_avdz.log @@ -0,0 +1,433 @@ + +Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avdz.inp +qchem CBD_sf_td_CAMB3LYP_avdz.inp_28874.0 /mnt/beegfs/tmpdir/qchem28874/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avdz.inp_28874.0 /mnt/beegfs/tmpdir/qchem28874/ + 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 Mon Mar 22 07:10:04 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem28874// + 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-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -155.6509442971 2.60e-02 + 2 -154.5472355743 2.07e-03 + 3 -154.5621448411 1.72e-03 + 4 -154.5884400705 1.15e-04 + 5 -154.5885899921 1.98e-05 + 6 -154.5885959106 6.27e-06 + 7 -154.5885969628 1.08e-06 + 8 -154.5885969958 1.01e-07 + 9 -154.5885969961 1.31e-08 + 10 -154.5885969968 1.85e-09 + 11 -154.5885969966 5.59e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 13.98s wall 14.00s + = 2.005314548 + SCF energy in the final basis set = -154.5885969966 + Total energy in the final basis set = -154.5885969966 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.005463 0.000909 + 2 0 10 0.001063 0.000149 + 3 0 10 0.000257 0.000046 + 4 3 7 0.000059 0.000013 + 5 4 6 0.000018 0.000005 + 6 8 2 0.000008 0.000002 + 7 9 1 0.000006 0.000001 + 8 10 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.8839 + Total energy for state 1: -154.55611569 au + : 0.0222 + S( 1) --> S( 1) amplitude = -0.6971 alpha + S( 2) --> S( 2) amplitude = 0.6971 alpha + + Excited state 2: excitation energy (eV) = 0.8964 + Total energy for state 2: -154.55565415 au + : 2.0075 + S( 1) --> S( 1) amplitude = 0.6997 alpha + S( 2) --> S( 2) amplitude = 0.6997 alpha + + Excited state 3: excitation energy (eV) = 1.4691 + Total energy for state 3: -154.53460737 au + : 0.0126 + S( 1) --> S( 2) amplitude = 0.7019 alpha + S( 2) --> S( 1) amplitude = 0.7019 alpha + + Excited state 4: excitation energy (eV) = 1.5504 + Total energy for state 4: -154.53162056 au + : 0.0111 + S( 1) --> S( 2) amplitude = -0.7021 alpha + S( 2) --> S( 1) amplitude = 0.7021 alpha + + Excited state 5: excitation energy (eV) = 4.6472 + Total energy for state 5: -154.41781483 au + : 1.0081 + S( 2) --> V( 1) amplitude = 0.9714 alpha + S( 2) --> V( 16) amplitude = 0.2084 alpha + + Excited state 6: excitation energy (eV) = 4.6472 + Total energy for state 6: -154.41781483 au + : 1.0081 + S( 1) --> V( 1) amplitude = 0.9714 alpha + S( 1) --> V( 16) amplitude = 0.2084 alpha + + Excited state 7: excitation energy (eV) = 4.9963 + Total energy for state 7: -154.40498615 au + : 1.0114 + S( 1) --> V( 2) amplitude = -0.6714 alpha + S( 1) --> V( 8) amplitude = 0.1803 alpha + S( 2) --> V( 3) amplitude = 0.6714 alpha + S( 2) --> V( 9) amplitude = -0.1803 alpha + + Excited state 8: excitation energy (eV) = 5.0514 + Total energy for state 8: -154.40296108 au + : 1.0080 + S( 1) --> V( 2) amplitude = 0.6758 alpha + S( 1) --> V( 8) amplitude = -0.1643 alpha + S( 2) --> V( 3) amplitude = 0.6758 alpha + S( 2) --> V( 9) amplitude = -0.1643 alpha + + Excited state 9: excitation energy (eV) = 5.1234 + Total energy for state 9: -154.40031518 au + : 1.0074 + S( 1) --> V( 3) amplitude = 0.6723 alpha + S( 1) --> V( 9) amplitude = -0.1984 alpha + S( 2) --> V( 2) amplitude = -0.6723 alpha + S( 2) --> V( 8) amplitude = 0.1984 alpha + + Excited state 10: excitation energy (eV) = 5.1757 + Total energy for state 10: -154.39839176 au + : 1.0056 + S( 1) --> V( 3) amplitude = 0.6769 alpha + S( 1) --> V( 9) amplitude = -0.1823 alpha + S( 2) --> V( 2) amplitude = 0.6769 alpha + S( 2) --> V( 8) amplitude = -0.1823 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 39.07s + System time 0.00s + Wall time 39.75s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.279 -10.279 -10.279 -10.279 -0.977 -0.733 -0.733 -0.598 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.594 -0.468 -0.467 -0.432 -0.432 -0.245 -0.245 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.018 0.028 0.028 0.045 0.078 0.081 0.094 0.100 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g + 0.105 0.105 0.115 0.115 0.127 0.137 0.137 0.140 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.165 0.174 0.218 0.218 0.243 0.250 0.250 0.288 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.309 0.318 0.340 0.342 0.342 0.354 0.387 0.387 + 6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg + 0.394 0.396 0.443 0.460 0.465 0.465 0.514 0.514 + 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu + 0.525 0.531 0.531 0.546 0.555 0.574 0.574 0.603 + 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u + 0.641 0.643 0.662 0.662 0.672 0.750 0.750 0.756 + 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u + 0.759 0.774 0.893 0.893 0.907 0.907 0.907 0.911 + 9 B1g 4 B2u 14 Eu 14 Eu 6 Eg 6 Eg 4 A2g 10 B1g + 0.970 0.970 1.036 1.144 1.171 1.195 1.236 1.261 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.304 1.340 1.340 1.396 1.456 1.456 1.457 1.540 + 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g + 1.549 1.557 1.557 1.565 1.665 1.665 1.677 1.677 + 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.730 1.830 1.847 1.847 1.940 2.005 2.044 2.072 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.072 2.086 2.112 2.112 2.153 2.398 2.485 2.499 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.499 2.507 2.596 2.596 2.779 3.222 3.400 3.400 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.159 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.272 -10.271 -10.271 -10.271 -0.954 -0.706 -0.706 -0.589 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.578 -0.455 -0.423 -0.423 -0.382 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.027 -0.027 0.016 0.027 0.027 0.045 0.081 0.093 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.100 0.105 0.105 0.119 0.123 0.123 0.129 0.137 + 5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu + 0.137 0.140 0.173 0.206 0.218 0.218 0.245 0.260 + 6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.260 0.293 0.311 0.323 0.344 0.345 0.345 0.354 + 8 Eu 5 B1g 6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g + 0.392 0.392 0.400 0.414 0.455 0.462 0.473 0.473 + 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu + 0.516 0.516 0.530 0.545 0.545 0.547 0.572 0.582 + 11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu + 0.582 0.612 0.643 0.644 0.665 0.665 0.700 0.759 + 12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.762 0.765 0.765 0.792 0.896 0.896 0.910 0.926 + 9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g + 0.928 0.928 0.974 0.974 1.044 1.147 1.172 1.206 + 6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.253 1.291 1.322 1.343 1.343 1.405 1.459 1.468 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.468 1.550 1.557 1.573 1.577 1.577 1.687 1.687 + 17 Eu 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu + 1.701 1.701 1.745 1.839 1.851 1.851 1.941 2.032 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.077 2.077 2.078 2.104 2.130 2.130 2.157 2.402 + 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.504 2.504 2.508 2.510 2.608 2.608 2.784 3.235 + 21 Eu 21 Eu 7 B2u 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.414 3.414 4.172 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.471506 0.557248 + 2 C 0.471506 0.557248 + 3 C 0.471506 0.557248 + 4 C 0.471506 0.557248 + 5 H -0.471506 -0.057248 + 6 H -0.471506 -0.057248 + 7 H -0.471506 -0.057248 + 8 H -0.471506 -0.057248 + -------------------------------------------------------- + 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 -22.0358 XY -0.0000 YY -22.0358 + XZ 0.0000 YZ -0.0000 ZZ -27.2386 + 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 -112.8977 XXXY -0.0000 XXYY -46.9280 + XYYY -0.0000 YYYY -112.8977 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -30.9965 XYZZ -0.0000 YYZZ -30.9965 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2167 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2207:10:592021MonMar2207:10:592021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 54.38s(wall), 53.23s(cpu) + Mon Mar 22 07:10:59 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/q_chem new file mode 100644 index 0000000..84addf8 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-CAMB3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_CAMB3LYP_avdz.inp CBD_sf_td_CAMB3LYP_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/slurm-1157526.out b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/slurm-1157526.out new file mode 100644 index 0000000..18d9715 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/slurm-1157526.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ +input file: CBD_sf_td_CAMB3LYP_avdz.inp +output file: CBD_sf_td_CAMB3LYP_avdz.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: qchem28874 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem28874 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem28874 +workdir0: /mnt/beegfs/tmpdir/qchem28874 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem28874/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem28874.0 -- /mnt/beegfs/tmpdir/qchem28874.-1 +rm -rf /mnt/beegfs/tmpdir/qchem28874 diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.inp b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.inp new file mode 100644 index 0000000..f5bcc8b --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.log b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.log new file mode 100644 index 0000000..1201cb8 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.log @@ -0,0 +1,622 @@ + +Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avqz.inp +qchem CBD_sf_td_CAMB3LYP_avqz.inp_29023.0 /mnt/beegfs/tmpdir/qchem29023/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avqz.inp_29023.0 /mnt/beegfs/tmpdir/qchem29023/ + 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 Mon Mar 22 07:10:05 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem29023// + 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-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 9128 shell pairs + There are 126416 function pairs ( 204748 Cartesian) + Smallest overlap matrix eigenvalue = 5.72E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 3.302E-10 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -155.6639632444 6.67e-03 + 2 -154.5951699146 5.81e-04 + 3 -154.6100321275 4.90e-04 + 4 -154.6400912949 3.69e-05 + 5 -154.6402875096 6.77e-06 + 6 -154.6402951817 1.75e-06 + 7 -154.6402963243 4.34e-07 + 8 -154.6402964007 4.99e-08 + 9 -154.6402964020 5.39e-09 + 10 -154.6402964022 8.25e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 908.64s wall 909.00s + = 2.005787038 + SCF energy in the final basis set = -154.6402964022 + Total energy in the final basis set = -154.6402964022 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.002627 0.000446 + 2 0 10 0.000578 0.000086 + 3 0 10 0.000141 0.000026 + 4 4 6 0.000038 0.000008 + 5 5 5 0.000011 0.000002 + 6 6 4 0.000008 0.000001 + 7 10 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.9004 + Total energy for state 1: -154.60720887 au + : 0.0228 + S( 1) --> S( 1) amplitude = -0.6963 alpha + S( 2) --> S( 2) amplitude = 0.6963 alpha + + Excited state 2: excitation energy (eV) = 0.9107 + Total energy for state 2: -154.60682781 au + : 2.0083 + S( 1) --> S( 1) amplitude = 0.6990 alpha + S( 2) --> S( 2) amplitude = 0.6990 alpha + + Excited state 3: excitation energy (eV) = 1.4808 + Total energy for state 3: -154.58587707 au + : 0.0132 + S( 1) --> S( 2) amplitude = 0.7011 alpha + S( 2) --> S( 1) amplitude = 0.7011 alpha + + Excited state 4: excitation energy (eV) = 1.5642 + Total energy for state 4: -154.58281464 au + : 0.0116 + S( 1) --> S( 2) amplitude = -0.7014 alpha + S( 2) --> S( 1) amplitude = 0.7014 alpha + + Excited state 5: excitation energy (eV) = 4.6384 + Total energy for state 5: -154.46983845 au + : 1.0085 + S( 2) --> V( 1) amplitude = 0.9470 alpha + S( 2) --> V( 12) amplitude = 0.2776 alpha + + Excited state 6: excitation energy (eV) = 4.6384 + Total energy for state 6: -154.46983845 au + : 1.0085 + S( 1) --> V( 1) amplitude = 0.9470 alpha + S( 1) --> V( 12) amplitude = 0.2776 alpha + + Excited state 7: excitation energy (eV) = 4.9860 + Total energy for state 7: -154.45706373 au + : 1.0115 + S( 1) --> V( 2) amplitude = -0.6442 alpha + S( 1) --> V( 8) amplitude = 0.2599 alpha + S( 2) --> V( 3) amplitude = 0.6442 alpha + S( 2) --> V( 9) amplitude = -0.2599 alpha + + Excited state 8: excitation energy (eV) = 5.0392 + Total energy for state 8: -154.45510985 au + : 1.0083 + S( 1) --> V( 2) amplitude = 0.6503 alpha + S( 1) --> V( 8) amplitude = -0.2459 alpha + S( 2) --> V( 3) amplitude = 0.6503 alpha + S( 2) --> V( 9) amplitude = -0.2459 alpha + + Excited state 9: excitation energy (eV) = 5.1051 + Total energy for state 9: -154.45268629 au + : 1.0079 + S( 1) --> V( 3) amplitude = 0.6486 alpha + S( 1) --> V( 9) amplitude = -0.2606 alpha + S( 2) --> V( 2) amplitude = -0.6486 alpha + S( 2) --> V( 8) amplitude = 0.2606 alpha + + Excited state 10: excitation energy (eV) = 5.1553 + Total energy for state 10: -154.45084085 au + : 1.0061 + S( 1) --> V( 3) amplitude = 0.6549 alpha + S( 1) --> V( 9) amplitude = -0.2466 alpha + S( 2) --> V( 2) amplitude = 0.6549 alpha + S( 2) --> V( 8) amplitude = -0.2466 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 9747.30s + System time 0.00s + Wall time 9756.55s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.265 -10.265 -10.265 -10.264 -0.974 -0.731 -0.731 -0.598 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.593 -0.469 -0.467 -0.432 -0.432 -0.246 -0.246 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.012 0.021 0.021 0.036 0.056 0.068 0.075 0.075 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 A1g + 0.078 0.078 0.079 0.079 0.094 0.096 0.102 0.102 + 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu + 0.118 0.132 0.173 0.173 0.177 0.184 0.184 0.195 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u + 0.204 0.205 0.230 0.234 0.235 0.235 0.237 0.237 + 3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg + 0.242 0.273 0.273 0.276 0.283 0.286 0.303 0.319 + 6 B1g 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 4 A2u 10 Eu + 0.319 0.325 0.339 0.339 0.343 0.365 0.365 0.369 + 10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 4 B2u + 0.371 0.382 0.382 0.385 0.387 0.387 0.402 0.430 + 7 B1g 5 Eg 5 Eg 1 A1u 13 Eu 13 Eu 3 A2g 5 A2u + 0.435 0.449 0.449 0.460 0.461 0.468 0.489 0.507 + 8 B1g 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g 5 B2g 15 Eu + 0.507 0.521 0.533 0.533 0.584 0.587 0.588 0.600 + 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu + 0.600 0.610 0.610 0.612 0.627 0.636 0.671 0.678 + 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu + 0.678 0.687 0.687 0.706 0.719 0.732 0.739 0.739 + 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu + 0.748 0.776 0.776 0.781 0.783 0.784 0.794 0.820 + 15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u + 0.851 0.851 0.873 0.873 0.900 0.906 0.906 0.910 + 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu 21 Eu 10 Eg + 0.910 0.928 0.951 0.963 0.971 0.992 0.992 1.036 + 10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g + 1.042 1.045 1.055 1.059 1.075 1.075 1.083 1.083 + 7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu + 1.089 1.089 1.142 1.148 1.165 1.170 1.171 1.190 + 24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 15 B1g 8 B2u 10 A2u + 1.202 1.202 1.224 1.224 1.260 1.261 1.281 1.297 + 25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg + 1.297 1.302 1.349 1.385 1.385 1.419 1.419 1.432 + 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg + 1.432 1.481 1.508 1.513 1.536 1.538 1.538 1.555 + 14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g + 1.566 1.611 1.611 1.617 1.644 1.685 1.707 1.718 + 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u + 1.728 1.731 1.731 1.732 1.733 1.733 1.779 1.779 + 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu 15 Eg 15 Eg + 1.792 1.810 1.911 1.911 1.914 1.914 1.927 1.936 + 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg + 1.936 1.964 1.965 1.971 1.974 1.980 1.980 1.995 + 17 Eg 12 B2g 11 B2u 6 B1u 13 A2u 33 Eu 33 Eu 20 B1g + 1.996 2.013 2.015 2.017 2.040 2.070 2.090 2.095 + 24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u 13 B2g 18 Eg + 2.095 2.137 2.144 2.144 2.161 2.174 2.174 2.199 + 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 34 Eu 35 Eu + 2.199 2.219 2.255 2.255 2.255 2.285 2.290 2.290 + 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g 20 Eg 20 Eg + 2.298 2.308 2.308 2.316 2.316 2.317 2.337 2.386 + 26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u 13 B2u 38 Eu + 2.386 2.420 2.420 2.424 2.473 2.485 2.493 2.504 + 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu + 2.504 2.533 2.568 2.568 2.607 2.614 2.625 2.625 + 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg + 2.637 2.646 2.688 2.688 2.690 2.709 2.726 2.732 + 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g + 2.740 2.774 2.910 2.911 2.915 2.924 2.946 2.946 + 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu + 2.959 2.959 2.964 3.023 3.034 3.082 3.082 3.100 + 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g + 3.135 3.135 3.302 3.302 3.303 3.318 3.318 3.323 + 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g + 3.388 3.430 3.454 3.454 3.484 3.498 3.498 3.551 + 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu + 3.551 3.583 3.583 3.621 3.621 3.630 3.726 3.740 + 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u + 3.760 3.760 3.785 3.802 3.843 3.843 3.852 3.852 + 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu + 3.858 3.908 3.964 4.051 4.059 4.059 4.108 4.108 + 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg + 4.123 4.173 4.177 4.212 4.212 4.260 4.312 4.314 + 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u + 4.409 4.409 4.436 4.454 4.463 4.510 4.510 4.642 + 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu + 4.642 4.662 4.798 4.831 4.831 4.844 4.993 5.012 + 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g + 5.128 5.128 5.229 5.320 5.383 5.394 5.482 5.490 + 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g + 5.605 5.630 5.655 5.782 5.782 5.801 5.801 5.837 + 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg + 5.837 5.889 5.936 6.028 6.034 6.055 6.087 6.087 + 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 33 Eg 33 Eg + 6.092 6.092 6.105 6.168 6.168 6.181 6.203 6.203 + 57 Eu 57 Eu 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg + 6.268 6.270 6.272 6.347 6.347 6.348 6.400 6.419 + 22 B2u 13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g + 6.429 6.434 6.434 6.456 6.456 6.474 6.474 6.554 + 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g + 6.580 6.591 6.617 6.617 6.653 6.717 6.717 6.736 + 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g + 6.763 6.785 6.788 6.788 6.858 6.862 6.862 6.969 + 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u + 6.979 6.989 6.989 7.035 7.080 7.080 7.172 7.201 + 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg + 7.201 7.210 7.210 7.230 7.356 7.356 7.485 7.485 + 39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu + 7.514 7.566 7.577 7.577 7.621 7.625 7.701 7.747 + 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g + 7.804 7.825 7.825 7.936 7.960 7.960 7.975 8.045 + 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg + 8.045 8.062 8.241 8.273 8.311 8.348 8.389 8.389 + 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg + 8.437 8.437 8.494 8.496 8.574 8.599 8.599 8.653 + 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g + 8.654 8.687 8.752 8.752 8.893 8.893 8.962 8.988 + 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g + 9.111 9.134 9.202 9.202 9.218 9.219 9.219 9.231 + 46 A1g 28 B2g 72 Eu 72 Eu 27 A2g 44 Eg 44 Eg 15 A1u + 9.339 9.346 9.346 9.425 9.498 9.498 9.645 9.686 + 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g + 9.812 9.829 9.839 9.858 9.858 9.884 9.895 10.158 + 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu + 10.158 10.300 10.300 10.405 10.405 10.477 10.552 10.705 + 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g + 10.830 10.979 10.979 11.226 11.307 11.443 11.443 12.306 + 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g + 12.406 12.994 12.994 13.870 25.054 25.215 25.243 25.243 + 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.257 -10.257 -10.257 -10.257 -0.951 -0.704 -0.704 -0.590 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.578 -0.456 -0.424 -0.424 -0.383 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.028 -0.028 0.011 0.020 0.020 0.036 0.055 0.066 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.074 0.077 0.077 0.082 0.082 0.094 0.096 0.097 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 1 B2u 4 B1g + 0.101 0.101 0.131 0.167 0.172 0.172 0.180 0.187 + 6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.187 0.196 0.203 0.208 0.229 0.235 0.236 0.236 + 8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu + 0.239 0.244 0.244 0.272 0.272 0.276 0.283 0.303 + 6 B1g 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u + 0.306 0.324 0.325 0.325 0.341 0.343 0.343 0.364 + 4 A2u 10 A1g 10 Eu 10 Eu 4 B2g 11 Eu 11 Eu 12 Eu + 0.364 0.367 0.381 0.381 0.381 0.381 0.389 0.389 + 12 Eu 4 B2u 5 Eg 5 Eg 7 B1g 1 A1u 13 Eu 13 Eu + 0.408 0.436 0.436 0.449 0.449 0.457 0.459 0.469 + 3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g + 0.489 0.508 0.508 0.521 0.542 0.542 0.588 0.601 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u + 0.604 0.604 0.606 0.614 0.614 0.622 0.629 0.639 + 16 Eu 16 Eu 2 B1u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g + 0.672 0.679 0.679 0.689 0.689 0.710 0.723 0.740 + 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u + 0.744 0.744 0.748 0.777 0.777 0.782 0.783 0.789 + 18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 3 B1u 7 B2g 12 B1g + 0.795 0.821 0.852 0.852 0.881 0.881 0.905 0.905 + 6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu + 0.908 0.912 0.912 0.931 0.961 0.962 0.970 0.993 + 8 A2u 10 Eg 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu + 0.993 1.038 1.044 1.048 1.059 1.063 1.086 1.086 + 22 Eu 8 B2g 7 A2g 17 A1g 3 A1u 7 B2u 23 Eu 23 Eu + 1.091 1.091 1.092 1.092 1.150 1.153 1.170 1.170 + 24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g + 1.179 1.203 1.208 1.208 1.229 1.229 1.262 1.268 + 8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g + 1.282 1.306 1.307 1.307 1.352 1.390 1.390 1.421 + 8 A2g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu + 1.421 1.438 1.438 1.490 1.512 1.527 1.539 1.539 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu + 1.546 1.557 1.569 1.613 1.613 1.621 1.643 1.685 + 4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g + 1.716 1.726 1.729 1.732 1.732 1.734 1.742 1.742 + 5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu + 1.782 1.782 1.801 1.817 1.914 1.914 1.921 1.921 + 15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg + 1.929 1.942 1.942 1.968 1.975 1.976 1.981 1.982 + 23 A1g 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 6 B1u 33 Eu + 1.982 1.998 2.005 2.014 2.020 2.023 2.044 2.087 + 33 Eu 20 B1g 24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u + 2.091 2.105 2.105 2.141 2.163 2.163 2.166 2.185 + 13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu + 2.185 2.206 2.206 2.232 2.258 2.258 2.269 2.291 + 34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g + 2.308 2.311 2.311 2.321 2.321 2.321 2.321 2.327 + 26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u + 2.361 2.392 2.392 2.430 2.430 2.431 2.486 2.501 + 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g + 2.511 2.513 2.513 2.542 2.580 2.580 2.619 2.623 + 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u + 2.635 2.635 2.645 2.654 2.697 2.697 2.707 2.720 + 23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u + 2.732 2.742 2.743 2.780 2.914 2.917 2.918 2.929 + 24 B1g 28 A1g 14 A2g 16 B2g 29 A1g 15 A2g 25 B1g 17 B2g + 2.953 2.953 2.965 2.965 2.975 3.028 3.048 3.090 + 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg + 3.090 3.105 3.146 3.146 3.313 3.313 3.321 3.326 + 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu + 3.326 3.332 3.406 3.434 3.460 3.460 3.493 3.518 + 45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg + 3.518 3.564 3.564 3.603 3.603 3.625 3.632 3.642 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.735 3.749 3.764 3.764 3.791 3.805 3.855 3.855 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.859 3.859 3.871 3.935 3.973 4.062 4.076 4.076 + 50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.119 4.119 4.130 4.182 4.199 4.217 4.217 4.274 + 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.325 4.327 4.422 4.422 4.442 4.468 4.473 4.513 + 34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu + 4.513 4.646 4.646 4.664 4.810 4.844 4.844 4.864 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 4.996 5.018 5.136 5.136 5.235 5.325 5.400 5.416 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.495 5.514 5.618 5.647 5.683 5.805 5.805 5.825 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 5.825 5.859 5.859 5.903 5.967 6.048 6.061 6.077 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g + 6.102 6.102 6.122 6.122 6.135 6.184 6.190 6.190 + 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu + 6.232 6.232 6.292 6.292 6.302 6.372 6.373 6.373 + 34 Eg 34 Eg 13 B1u 35 B1g 22 B2u 24 B2g 59 Eu 59 Eu + 6.418 6.435 6.441 6.450 6.450 6.469 6.469 6.488 + 21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.488 6.575 6.584 6.619 6.632 6.632 6.672 6.726 + 36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg + 6.726 6.742 6.769 6.793 6.802 6.802 6.877 6.881 + 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu + 6.881 6.986 7.002 7.011 7.011 7.054 7.099 7.099 + 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.196 7.216 7.229 7.229 7.241 7.259 7.383 7.383 + 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg + 7.492 7.492 7.534 7.583 7.583 7.591 7.636 7.639 + 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g + 7.702 7.753 7.823 7.828 7.828 7.958 7.963 7.963 + 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu + 7.989 8.066 8.066 8.076 8.242 8.277 8.311 8.350 + 15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g + 8.392 8.392 8.440 8.440 8.501 8.501 8.601 8.619 + 42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg + 8.619 8.659 8.665 8.688 8.755 8.755 8.894 8.894 + 43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 8.962 8.989 9.114 9.137 9.205 9.205 9.219 9.219 + 16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 27 A2g 44 Eg + 9.219 9.239 9.343 9.348 9.348 9.438 9.501 9.501 + 44 Eg 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.645 9.689 9.815 9.833 9.850 9.862 9.862 9.883 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g + 9.898 10.159 10.159 10.312 10.312 10.406 10.406 10.480 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.552 10.705 10.830 10.981 10.981 11.240 11.311 11.445 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.445 12.307 12.406 12.994 12.994 13.871 25.065 25.227 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 25.254 25.254 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.576575 0.509812 + 2 C -0.576575 0.509812 + 3 C -0.576575 0.509812 + 4 C -0.576575 0.509812 + 5 H 0.576575 -0.009812 + 6 H 0.576575 -0.009812 + 7 H 0.576575 -0.009812 + 8 H 0.576575 -0.009812 + -------------------------------------------------------- + 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 -21.9406 XY 0.0000 YY -21.9406 + XZ 0.0000 YZ 0.0000 ZZ -27.2331 + 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 -112.1297 XXXY 0.0000 XXYY -46.1906 + XYYY 0.0000 YYYY -112.1297 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9428 XYZZ -0.0000 YYZZ -30.9428 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.7222 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2210:07:572021MonMar2210:07:572021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 10671.62s(wall), 10661.35s(cpu) + Mon Mar 22 10:07:57 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/q_chem new file mode 100644 index 0000000..16ab4cf --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-CAMB3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_CAMB3LYP_avqz.inp CBD_sf_td_CAMB3LYP_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.out b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.out new file mode 100644 index 0000000..6845b55 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ +input file: CBD_sf_td_CAMB3LYP_avqz.inp +output file: CBD_sf_td_CAMB3LYP_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: qchem29023 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem29023 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem29023 +workdir0: /mnt/beegfs/tmpdir/qchem29023 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem29023/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem29023.0 -- /mnt/beegfs/tmpdir/qchem29023.-1 +rm -rf /mnt/beegfs/tmpdir/qchem29023 diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.inp b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.inp new file mode 100644 index 0000000..0e26f13 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.log b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.log new file mode 100644 index 0000000..bc59bb9 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/CBD_sf_td_CAMB3LYP_avtz.log @@ -0,0 +1,508 @@ + +Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avtz.inp +qchem CBD_sf_td_CAMB3LYP_avtz.inp_28875.0 /mnt/beegfs/tmpdir/qchem28875/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avtz.inp_28875.0 /mnt/beegfs/tmpdir/qchem28875/ + 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 Mon Mar 22 07:10:04 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem28875// + 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-CAMB3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = CAMB3LYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -155.6585886427 1.21e-02 + 2 -154.5848329502 1.05e-03 + 3 -154.5996751952 8.86e-04 + 4 -154.6295632467 6.35e-05 + 5 -154.6297479885 1.16e-05 + 6 -154.6297552578 3.11e-06 + 7 -154.6297563352 7.37e-07 + 8 -154.6297564203 7.98e-08 + 9 -154.6297564312 8.73e-09 + 10 -154.6297564420 8.76e-09 + 11 -154.6297564219 2.41e-09 + 12 -154.6297564151 1.28e-09 + 13 -154.6297564278 1.60e-09 + 14 -154.6297564165 2.44e-09 + 15 -154.6297564249 5.78e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 129.29s wall 130.00s + = 2.005752598 + SCF energy in the final basis set = -154.6297564249 + Total energy in the final basis set = -154.6297564249 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.003600 0.000605 + 2 0 10 0.000758 0.000110 + 3 0 10 0.000187 0.000034 + 4 4 6 0.000051 0.000012 + 5 5 5 0.000016 0.000003 + 6 6 4 0.000010 0.000002 + 7 10 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.8986 + Total energy for state 1: -154.59673447 au + : 0.0227 + S( 1) --> S( 1) amplitude = -0.6967 alpha + S( 2) --> S( 2) amplitude = 0.6967 alpha + + Excited state 2: excitation energy (eV) = 0.9089 + Total energy for state 2: -154.59635612 au + : 2.0082 + S( 1) --> S( 1) amplitude = 0.6993 alpha + S( 2) --> S( 2) amplitude = 0.6993 alpha + + Excited state 3: excitation energy (eV) = 1.4787 + Total energy for state 3: -154.57541388 au + : 0.0132 + S( 1) --> S( 2) amplitude = 0.7015 alpha + S( 2) --> S( 1) amplitude = 0.7015 alpha + + Excited state 4: excitation energy (eV) = 1.5621 + Total energy for state 4: -154.57235200 au + : 0.0116 + S( 1) --> S( 2) amplitude = -0.7018 alpha + S( 2) --> S( 1) amplitude = 0.7018 alpha + + Excited state 5: excitation energy (eV) = 4.6410 + Total energy for state 5: -154.45920372 au + : 1.0085 + S( 2) --> V( 1) amplitude = 0.9587 alpha + S( 2) --> V( 14) amplitude = -0.2572 alpha + + Excited state 6: excitation energy (eV) = 4.6410 + Total energy for state 6: -154.45920372 au + : 1.0085 + S( 1) --> V( 1) amplitude = 0.9587 alpha + S( 1) --> V( 14) amplitude = -0.2572 alpha + + Excited state 7: excitation energy (eV) = 4.9903 + Total energy for state 7: -154.44636808 au + : 1.0116 + S( 1) --> V( 2) amplitude = 0.6576 alpha + S( 1) --> V( 8) amplitude = 0.2261 alpha + S( 2) --> V( 3) amplitude = 0.6576 alpha + S( 2) --> V( 9) amplitude = 0.2261 alpha + + Excited state 8: excitation energy (eV) = 5.0441 + Total energy for state 8: -154.44439059 au + : 1.0083 + S( 1) --> V( 2) amplitude = 0.6629 alpha + S( 1) --> V( 8) amplitude = 0.2110 alpha + S( 2) --> V( 3) amplitude = -0.6629 alpha + S( 2) --> V( 9) amplitude = -0.2110 alpha + + Excited state 9: excitation energy (eV) = 5.1122 + Total energy for state 9: -154.44188469 au + : 1.0078 + S( 1) --> V( 3) amplitude = 0.6603 alpha + S( 1) --> V( 9) amplitude = 0.2333 alpha + S( 2) --> V( 2) amplitude = 0.6603 alpha + S( 2) --> V( 8) amplitude = 0.2333 alpha + + Excited state 10: excitation energy (eV) = 5.1632 + Total energy for state 10: -154.44001321 au + : 1.0061 + S( 1) --> V( 3) amplitude = -0.6658 alpha + S( 1) --> V( 9) amplitude = -0.2182 alpha + S( 2) --> V( 2) amplitude = 0.6658 alpha + S( 2) --> V( 8) amplitude = 0.2182 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 665.03s + System time 0.00s + Wall time 668.31s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.268 -10.267 -10.267 -10.267 -0.974 -0.731 -0.731 -0.598 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.593 -0.469 -0.467 -0.432 -0.432 -0.246 -0.246 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.014 0.023 0.023 0.039 0.067 0.076 0.079 0.086 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g + 0.088 0.088 0.095 0.095 0.106 0.110 0.118 0.118 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.136 0.152 0.187 0.187 0.204 0.209 0.209 0.231 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.235 0.252 0.272 0.278 0.278 0.289 0.289 0.289 + 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g + 0.291 0.308 0.341 0.344 0.344 0.346 0.366 0.366 + 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu + 0.386 0.404 0.404 0.424 0.425 0.425 0.430 0.439 + 10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g + 0.447 0.452 0.460 0.460 0.482 0.507 0.519 0.523 + 3 A2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg + 0.523 0.546 0.596 0.609 0.609 0.616 0.657 0.664 + 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu + 0.664 0.668 0.680 0.680 0.711 0.757 0.770 0.770 + 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu + 0.791 0.794 0.819 0.841 0.846 0.846 0.848 0.859 + 2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu + 0.859 0.893 0.903 0.925 0.932 0.932 0.959 0.959 + 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 0.969 1.010 1.010 1.017 1.029 1.044 1.047 1.083 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g + 1.086 1.086 1.095 1.115 1.115 1.149 1.154 1.154 + 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg + 1.183 1.183 1.229 1.229 1.266 1.291 1.319 1.319 + 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu + 1.322 1.325 1.397 1.397 1.410 1.420 1.442 1.458 + 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.458 1.530 1.569 1.576 1.576 1.586 1.647 1.664 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.664 1.693 1.710 1.710 1.721 1.730 1.801 1.820 + 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg + 1.820 1.824 1.824 1.841 1.911 1.911 1.911 1.943 + 13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g + 1.948 2.018 2.052 2.052 2.096 2.096 2.184 2.220 + 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u + 2.226 2.231 2.231 2.402 2.428 2.472 2.509 2.661 + 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu + 2.661 2.721 2.725 2.868 2.868 2.883 2.894 2.957 + 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g + 2.975 2.982 2.993 3.028 3.028 3.112 3.138 3.138 + 11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.232 3.232 3.270 3.290 3.305 3.318 3.318 3.320 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g + 3.349 3.363 3.363 3.471 3.508 3.508 3.547 3.547 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu + 3.547 3.587 3.651 3.670 3.674 3.674 3.675 3.675 + 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu 19 Eg 19 Eg + 3.705 3.752 3.752 3.785 3.841 3.848 3.916 3.923 + 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg + 3.923 3.968 3.968 4.044 4.044 4.064 4.095 4.097 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u + 4.210 4.294 4.294 4.309 4.309 4.364 4.381 4.388 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.492 4.492 4.528 4.589 4.715 4.715 4.733 4.792 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g + 4.805 4.808 4.862 4.880 4.880 5.083 5.087 5.204 + 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g + 5.250 5.250 5.366 5.366 5.496 5.584 5.621 5.621 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.688 5.925 5.976 5.976 6.153 6.588 6.588 6.825 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.338 14.229 15.012 16.413 16.413 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.260 -10.260 -10.260 -10.259 -0.951 -0.705 -0.705 -0.590 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.578 -0.456 -0.424 -0.424 -0.383 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.028 -0.028 0.013 0.023 0.023 0.038 0.066 0.078 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.085 0.088 0.088 0.099 0.099 0.107 0.107 0.110 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g + 0.117 0.117 0.151 0.181 0.186 0.186 0.206 0.215 + 6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.215 0.235 0.237 0.251 0.271 0.280 0.280 0.291 + 8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g + 0.293 0.293 0.299 0.310 0.342 0.348 0.348 0.361 + 3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u + 0.373 0.373 0.385 0.406 0.406 0.429 0.429 0.435 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g + 0.439 0.439 0.452 0.453 0.461 0.461 0.492 0.504 + 4 A2u 4 B2g 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.522 0.530 0.530 0.546 0.594 0.609 0.609 0.616 + 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g + 0.658 0.666 0.666 0.670 0.690 0.690 0.716 0.770 + 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u + 0.772 0.772 0.803 0.815 0.832 0.843 0.850 0.850 + 16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg + 0.853 0.860 0.860 0.896 0.910 0.935 0.941 0.941 + 13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg + 0.967 0.967 0.974 1.016 1.016 1.019 1.032 1.049 + 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g + 1.052 1.083 1.088 1.088 1.099 1.130 1.130 1.155 + 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g + 1.161 1.161 1.183 1.183 1.231 1.240 1.270 1.292 + 10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g + 1.323 1.323 1.329 1.335 1.402 1.402 1.415 1.427 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.451 1.481 1.481 1.532 1.582 1.585 1.585 1.595 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.663 1.674 1.674 1.696 1.722 1.722 1.740 1.740 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u + 1.813 1.827 1.827 1.837 1.837 1.852 1.917 1.923 + 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu + 1.923 1.951 1.955 2.026 2.064 2.064 2.100 2.100 + 27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu + 2.199 2.226 2.239 2.239 2.246 2.424 2.437 2.474 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g + 2.536 2.674 2.674 2.728 2.733 2.901 2.901 2.904 + 11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u + 2.909 2.973 2.998 3.008 3.016 3.034 3.034 3.125 + 22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g + 3.154 3.154 3.253 3.253 3.277 3.293 3.327 3.332 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u + 3.338 3.338 3.368 3.385 3.385 3.482 3.526 3.526 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.559 3.560 3.560 3.610 3.676 3.682 3.691 3.691 + 24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu + 3.697 3.697 3.715 3.763 3.763 3.792 3.852 3.855 + 19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g + 3.941 3.948 3.948 3.971 3.971 4.049 4.049 4.075 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.119 4.123 4.228 4.297 4.297 4.323 4.323 4.372 + 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.391 4.410 4.510 4.510 4.537 4.593 4.720 4.720 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.735 4.796 4.808 4.822 4.880 4.880 4.884 5.091 + 15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g + 5.097 5.202 5.264 5.264 5.372 5.372 5.498 5.589 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.624 5.624 5.691 5.943 5.982 5.982 6.156 6.592 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.592 6.829 7.342 14.239 15.024 16.423 16.423 + 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.467759 0.527750 + 2 C -0.467759 0.527750 + 3 C -0.467759 0.527750 + 4 C -0.467759 0.527750 + 5 H 0.467759 -0.027750 + 6 H 0.467759 -0.027750 + 7 H 0.467759 -0.027750 + 8 H 0.467759 -0.027750 + -------------------------------------------------------- + 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 -21.9425 XY -0.0000 YY -21.9425 + XZ 0.0000 YZ -0.0000 ZZ -27.2717 + 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 -112.1669 XXXY -0.0000 XXYY -46.1920 + XYYY -0.0000 YYYY -112.1669 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -31.0118 XYZZ -0.0000 YYZZ -31.0118 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.8600 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2207:23:242021MonMar2207:23:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 799.18s(wall), 795.21s(cpu) + Mon Mar 22 07:23:24 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/q_chem new file mode 100644 index 0000000..1512254 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-CAMB3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_CAMB3LYP_avtz.inp CBD_sf_td_CAMB3LYP_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/slurm-1157527.out b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/slurm-1157527.out new file mode 100644 index 0000000..8934f5e --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ/slurm-1157527.out @@ -0,0 +1,49 @@ +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/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVTZ +input file: CBD_sf_td_CAMB3LYP_avtz.inp +output file: CBD_sf_td_CAMB3LYP_avtz.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: qchem28875 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem28875 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem28875 +workdir0: /mnt/beegfs/tmpdir/qchem28875 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem28875/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem28875.0 -- /mnt/beegfs/tmpdir/qchem28875.-1 +rm -rf /mnt/beegfs/tmpdir/qchem28875