From 0a4512c20c4afdb02cc1029efdd7eb4bf16e1985 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Thu, 15 Apr 2021 09:12:36 +0200 Subject: [PATCH] outputs D4h SF-TDDFT --- D4h/spin-flip/EOM-SF-CCSD/q_chem | 2 +- .../6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.inp | 31 + .../6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.log | 407 +++++++++++ D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/q_chem | 7 + .../M06-2X/6-31+G_d/slurm-1160555.out | 49 ++ .../M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.inp | 30 + .../M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.log | 433 ++++++++++++ D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/q_chem | 7 + .../SF-TDDFT/M06-2X/AVDZ/slurm-1160556.out | 49 ++ .../M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.inp | 30 + .../M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.log | 625 +++++++++++++++++ D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/q_chem | 7 + .../SF-TDDFT/M06-2X/AVQZ/slurm-1160558.out | 49 ++ .../M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.inp | 30 + .../M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.log | 514 ++++++++++++++ D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/q_chem | 7 + .../SF-TDDFT/M06-2X/AVTZ/slurm-1160557.out | 49 ++ .../PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.inp | 31 + .../PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.log | 402 +++++++++++ D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/q_chem | 7 + .../SF-TDDFT/PBE0/6-31+G_d/slurm-1160545.out | 49 ++ .../PBE0/AVDZ/CBD_sf_td_PBE0_avdz.inp | 30 + .../PBE0/AVDZ/CBD_sf_td_PBE0_avdz.log | 420 ++++++++++++ D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/q_chem | 7 + .../SF-TDDFT/PBE0/AVDZ/slurm-1160546.out | 49 ++ .../PBE0/AVQZ/CBD_sf_td_PBE0_avqz.inp | 30 + .../PBE0/AVQZ/CBD_sf_td_PBE0_avqz.log | 610 +++++++++++++++++ D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/q_chem | 7 + .../SF-TDDFT/PBE0/AVQZ/slurm-1160548.out | 49 ++ .../PBE0/AVTZ/CBD_sf_td_PBE0_avtz.inp | 30 + .../PBE0/AVTZ/CBD_sf_td_PBE0_avtz.log | 509 ++++++++++++++ D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/q_chem | 7 + .../SF-TDDFT/PBE0/AVTZ/slurm-1160547.out | 49 ++ D4h/spin-flip/SF-TDDFT/functional.sh | 8 +- .../6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.inp | 31 + .../6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.log | 409 +++++++++++ .../SF-TDDFT/wB97X-V/6-31+G_d/q_chem | 7 + .../wB97X-V/6-31+G_d/slurm-1160559.out | 49 ++ .../wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.inp | 30 + .../wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.log | 448 ++++++++++++ D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/q_chem | 7 + .../SF-TDDFT/wB97X-V/AVDZ/slurm-1160560.out | 49 ++ .../wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.inp | 30 + .../wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.log | 641 ++++++++++++++++++ D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/q_chem | 7 + .../SF-TDDFT/wB97X-V/AVQZ/slurm-1160562.out | 49 ++ .../wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.inp | 30 + .../wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.log | 537 +++++++++++++++ D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem | 7 + .../SF-TDDFT/wB97X-V/AVTZ/slurm-1160561.out | 49 ++ 50 files changed, 6995 insertions(+), 5 deletions(-) create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.inp create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.log create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/slurm-1160555.out create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.log create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/slurm-1160556.out create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.log create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/slurm-1160558.out create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.log create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/slurm-1160557.out create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.inp create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.log create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/slurm-1160545.out create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.log create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/slurm-1160546.out create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.log create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/slurm-1160548.out create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.log create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/slurm-1160547.out create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.inp create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.log create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/slurm-1160559.out create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.log create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/slurm-1160560.out create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.log create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/slurm-1160562.out create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.inp create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.log create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem create mode 100644 D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/slurm-1160561.out diff --git a/D4h/spin-flip/EOM-SF-CCSD/q_chem b/D4h/spin-flip/EOM-SF-CCSD/q_chem index 03da239..164e87c 100755 --- a/D4h/spin-flip/EOM-SF-CCSD/q_chem +++ b/D4h/spin-flip/EOM-SF-CCSD/q_chem @@ -7,6 +7,6 @@ #g09 cbutadiene_opt.com -qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp AVTZ/CBD_eom_sf_ccsd_avtz.log +qchem AVQZ/CBD_eom_sf_ccsd_avqz.inp AVQZ/CBD_eom_sf_ccsd_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.inp new file mode 100644 index 0000000..84c6f69 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-M06-2X +$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 +$rem +JOBTYPE = sp +METHOD = M06-2X +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.log new file mode 100644 index 0000000..f266015 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.log @@ -0,0 +1,407 @@ + +Running Job 1 of 1 CBD_sf_td_M06-2X_6_31G_d.inp +qchem CBD_sf_td_M06-2X_6_31G_d.inp_36437.0 /mnt/beegfs/tmpdir/qchem36437/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_6_31G_d.inp_36437.0 /mnt/beegfs/tmpdir/qchem36437/ + 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 Wed Apr 14 12:42:02 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36437// + 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-M06-2X +$end + +$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 = M06-2X +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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.7221697530 4.06e-02 + 2 -154.5590117167 2.69e-03 + 3 -154.5724655382 2.09e-03 + 4 -154.5876833822 1.98e-04 + 5 -154.5878690705 3.13e-05 + 6 -154.5878753380 9.61e-06 + 7 -154.5878762020 1.67e-06 + 8 -154.5878762284 1.53e-07 + 9 -154.5878762289 1.56e-08 + 10 -154.5878762288 1.47e-09 + 11 -154.5878762289 1.36e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 30.07s wall 30.00s + = 2.004235490 + SCF energy in the final basis set = -154.5878762289 + Total energy in the final basis set = -154.5878762289 + + 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 0.009642 0.002051 + 2 0 10 0.001895 0.000241 + 3 0 10 0.000462 0.000114 + 4 2 8 0.000155 0.000045 + 5 4 6 0.000088 0.000021 + 6 4 6 0.000028 0.000007 + 7 8 2 0.000008 0.000002 + 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) = -0.5533 + Total energy for state 1: -154.60820972 au + : 0.0463 + S( 1) --> S( 1) amplitude = 0.6829 alpha + S( 2) --> S( 2) amplitude = -0.6829 alpha + + Excited state 2: excitation energy (eV) = -0.4518 + Total energy for state 2: -154.60447801 au + : 2.0114 + S( 1) --> S( 1) amplitude = 0.6905 alpha + S( 2) --> S( 2) amplitude = 0.6905 alpha + + Excited state 3: excitation energy (eV) = 0.9228 + Total energy for state 3: -154.55396472 au + : 0.0112 + S( 1) --> S( 2) amplitude = 0.6994 alpha + S( 2) --> S( 1) amplitude = 0.6994 alpha + + Excited state 4: excitation energy (eV) = 1.0867 + Total energy for state 4: -154.54794107 au + : 0.0108 + S( 1) --> S( 2) amplitude = -0.7000 alpha + S( 2) --> S( 1) amplitude = 0.7000 alpha + + Excited state 5: excitation energy (eV) = 4.5352 + Total energy for state 5: -154.42120904 au + : 1.0090 + S( 2) --> V( 1) amplitude = 0.9604 alpha + S( 2) --> V( 7) amplitude = 0.2199 alpha + + Excited state 6: excitation energy (eV) = 4.5352 + Total energy for state 6: -154.42120904 au + : 1.0090 + S( 1) --> V( 1) amplitude = 0.9604 alpha + S( 1) --> V( 7) amplitude = 0.2199 alpha + + Excited state 7: excitation energy (eV) = 4.7176 + Total energy for state 7: -154.41450694 au + : 1.0121 + S( 1) --> V( 2) amplitude = 0.6927 alpha + S( 2) --> V( 3) amplitude = 0.6927 alpha + + Excited state 8: excitation energy (eV) = 4.7856 + Total energy for state 8: -154.41200768 au + : 1.0085 + S( 1) --> V( 2) amplitude = 0.6941 alpha + S( 2) --> V( 3) amplitude = -0.6941 alpha + + Excited state 9: excitation energy (eV) = 4.8978 + Total energy for state 9: -154.40788549 au + : 1.0069 + S( 1) --> V( 3) amplitude = 0.6912 alpha + S( 2) --> V( 2) amplitude = 0.6912 alpha + + Excited state 10: excitation energy (eV) = 4.9593 + Total energy for state 10: -154.40562565 au + : 1.0056 + S( 1) --> V( 3) amplitude = -0.6920 alpha + S( 2) --> V( 2) amplitude = 0.6920 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 2.87s + System time 0.00s + Wall time 4.32s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.565 -10.564 -10.564 -10.564 -0.998 -0.740 -0.740 -0.605 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.598 -0.468 -0.460 -0.430 -0.430 -0.230 -0.230 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.036 0.036 0.040 0.054 0.081 0.092 0.093 0.115 + 4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 B2g 2 A2u 5 A1g + 0.118 0.118 0.127 0.127 0.168 0.178 0.202 0.202 + 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 2 B2u 6 Eu 6 Eu + 0.234 0.240 0.262 0.262 0.308 0.336 0.336 0.371 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.630 0.647 0.719 0.719 0.735 0.735 0.756 0.756 + 3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu + 0.786 0.857 0.877 0.942 0.942 0.957 1.052 1.074 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.074 1.250 1.272 1.272 1.329 1.352 1.559 1.559 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.653 1.666 1.886 2.005 2.008 2.008 2.189 2.189 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.315 2.426 2.431 2.431 2.656 2.656 2.676 2.916 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 3.055 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.562 -10.561 -10.561 -10.561 -0.974 -0.715 -0.715 -0.590 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.584 -0.448 -0.418 -0.418 -0.378 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.040 -0.040 0.031 0.036 0.036 0.060 0.061 0.080 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.092 0.108 0.113 0.113 0.117 0.117 0.172 0.172 + 5 A1g 1 B2u 2 Eg 2 Eg 5 Eu 5 Eu 6 Eu 6 Eu + 0.173 0.217 0.218 0.247 0.277 0.277 0.301 0.348 + 1 A2g 4 B1g 2 B2u 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.348 0.391 0.637 0.666 0.725 0.755 0.768 0.768 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.770 0.770 0.814 0.872 0.892 0.959 0.959 0.975 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.072 1.090 1.090 1.267 1.290 1.290 1.375 1.404 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.607 1.607 1.688 1.693 1.912 2.041 2.042 2.042 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu + 2.232 2.232 2.357 2.472 2.481 2.481 2.703 2.703 + 5 Eg 5 Eg 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu + 2.713 2.985 3.096 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.217594 0.527479 + 2 C -0.217594 0.527479 + 3 C -0.217594 0.527479 + 4 C -0.217594 0.527479 + 5 H 0.217594 -0.027479 + 6 H 0.217594 -0.027479 + 7 H 0.217594 -0.027479 + 8 H 0.217594 -0.027479 + -------------------------------------------------------- + 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 -21.8031 XY 0.0000 YY -21.8031 + XZ 0.0000 YZ 0.0000 ZZ -27.5992 + 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 -111.1421 XXXY 0.0000 XXYY -45.9907 + XYYY -0.0000 YYYY -111.1421 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.4689 XYZZ 0.0000 YYZZ -31.4689 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.8270 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1412:42:382021WedApr1412:42:382021\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: 35.18s(wall), 33.26s(cpu) + Wed Apr 14 12:42:38 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/q_chem new file mode 100644 index 0000000..2495f9f --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-M06-2X +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_M06-2X_6_31G_d.inp CBD_sf_td_M06-2X_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/slurm-1160555.out b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/slurm-1160555.out new file mode 100644 index 0000000..18d50b5 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/slurm-1160555.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/M06-2X/6-31+G_d +input file: CBD_sf_td_M06-2X_6_31G_d.inp +output file: CBD_sf_td_M06-2X_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: qchem36437 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem36437 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem36437 +workdir0: /mnt/beegfs/tmpdir/qchem36437 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36437/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem36437.0 -- /mnt/beegfs/tmpdir/qchem36437.-1 +rm -rf /mnt/beegfs/tmpdir/qchem36437 diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.inp b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.inp new file mode 100644 index 0000000..1abd531 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-M06-2X +$end + +$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 = M06-2X +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/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.log b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.log new file mode 100644 index 0000000..0b15856 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.log @@ -0,0 +1,433 @@ + +Running Job 1 of 1 CBD_sf_td_M06-2X_avdz.inp +qchem CBD_sf_td_M06-2X_avdz.inp_36341.0 /mnt/beegfs/tmpdir/qchem36341/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avdz.inp_36341.0 /mnt/beegfs/tmpdir/qchem36341/ + 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 Wed Apr 14 12:42:02 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36341// + 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-M06-2X +$end + +$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 = M06-2X +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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.7708405664 2.63e-02 + 2 -154.5684650856 2.04e-03 + 3 -154.5826845799 1.71e-03 + 4 -154.6086420277 1.30e-04 + 5 -154.6088490311 2.08e-05 + 6 -154.6088558124 6.44e-06 + 7 -154.6088568125 1.15e-06 + 8 -154.6088568474 9.83e-08 + 9 -154.6088568490 1.24e-08 + 10 -154.6088568477 1.25e-09 + 11 -154.6088568441 4.82e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 58.93s wall 59.00s + = 2.004682629 + SCF energy in the final basis set = -154.6088568441 + Total energy in the final basis set = -154.6088568441 + + 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 0.007113 0.001546 + 2 0 10 0.001292 0.000175 + 3 0 10 0.000323 0.000058 + 4 2 8 0.000086 0.000026 + 5 4 6 0.000039 0.000010 + 6 5 5 0.000015 0.000005 + 7 9 1 0.000006 0.000002 + 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) = -0.5380 + Total energy for state 1: -154.62862731 au + : 0.0466 + S( 1) --> S( 1) amplitude = 0.6839 alpha + S( 2) --> S( 2) amplitude = -0.6839 alpha + + Excited state 2: excitation energy (eV) = -0.4519 + Total energy for state 2: -154.62546209 au + : 2.0127 + S( 1) --> S( 1) amplitude = 0.6914 alpha + S( 2) --> S( 2) amplitude = 0.6914 alpha + + Excited state 3: excitation energy (eV) = 0.8811 + Total energy for state 3: -154.57647739 au + : 0.0137 + S( 1) --> S( 2) amplitude = 0.6992 alpha + S( 2) --> S( 1) amplitude = 0.6992 alpha + + Excited state 4: excitation energy (eV) = 1.0732 + Total energy for state 4: -154.56941623 au + : 0.0106 + S( 1) --> S( 2) amplitude = -0.7002 alpha + S( 2) --> S( 1) amplitude = 0.7002 alpha + + Excited state 5: excitation energy (eV) = 4.1675 + Total energy for state 5: -154.45570517 au + : 1.0079 + S( 2) --> V( 1) amplitude = 0.9611 alpha + S( 2) --> V( 7) amplitude = 0.1669 alpha + S( 2) --> V( 14) amplitude = 0.1849 alpha + + Excited state 6: excitation energy (eV) = 4.1675 + Total energy for state 6: -154.45570517 au + : 1.0079 + S( 1) --> V( 1) amplitude = 0.9611 alpha + S( 1) --> V( 7) amplitude = 0.1669 alpha + S( 1) --> V( 14) amplitude = 0.1849 alpha + + Excited state 7: excitation energy (eV) = 4.5761 + Total energy for state 7: -154.44069001 au + : 1.0115 + S( 1) --> V( 2) amplitude = -0.6723 alpha + S( 1) --> V( 8) amplitude = -0.1643 alpha + S( 2) --> V( 3) amplitude = 0.6723 alpha + S( 2) --> V( 9) amplitude = -0.1643 alpha + + Excited state 8: excitation energy (eV) = 4.6379 + Total energy for state 8: -154.43841553 au + : 1.0082 + S( 1) --> V( 2) amplitude = 0.6764 alpha + S( 2) --> V( 3) amplitude = 0.6764 alpha + + Excited state 9: excitation energy (eV) = 4.7421 + Total energy for state 9: -154.43458801 au + : 1.0068 + S( 1) --> V( 3) amplitude = 0.6739 alpha + S( 1) --> V( 9) amplitude = -0.1875 alpha + S( 2) --> V( 2) amplitude = -0.6739 alpha + S( 2) --> V( 8) amplitude = -0.1875 alpha + + Excited state 10: excitation energy (eV) = 4.7967 + Total energy for state 10: -154.43258140 au + : 1.0057 + S( 1) --> V( 3) amplitude = 0.6773 alpha + S( 1) --> V( 9) amplitude = -0.1702 alpha + S( 2) --> V( 2) amplitude = 0.6773 alpha + S( 2) --> V( 8) amplitude = 0.1702 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 17.48s + System time 0.00s + Wall time 18.60s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.568 -10.568 -10.568 -10.567 -0.997 -0.739 -0.739 -0.603 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.596 -0.468 -0.461 -0.427 -0.427 -0.231 -0.231 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.001 0.010 0.010 0.029 0.074 0.076 0.076 0.087 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 A1g + 0.087 0.087 0.103 0.103 0.117 0.121 0.121 0.133 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.146 0.147 0.211 0.211 0.225 0.235 0.235 0.275 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.301 0.312 0.327 0.329 0.329 0.339 0.375 0.383 + 6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 8 A1g 1 B1u + 0.384 0.384 0.438 0.440 0.451 0.451 0.496 0.496 + 3 Eg 3 Eg 9 A1g 3 B2u 10 Eu 10 Eu 11 Eu 11 Eu + 0.511 0.519 0.519 0.526 0.541 0.560 0.560 0.589 + 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u + 0.618 0.623 0.647 0.647 0.658 0.737 0.737 0.747 + 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g + 0.751 0.760 0.873 0.873 0.878 0.892 0.892 0.904 + 1 A1u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g + 0.954 0.954 1.024 1.118 1.154 1.174 1.215 1.238 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.278 1.314 1.314 1.369 1.427 1.427 1.436 1.502 + 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g + 1.515 1.533 1.533 1.542 1.631 1.631 1.648 1.648 + 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.712 1.794 1.818 1.818 1.910 1.960 2.002 2.033 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.033 2.042 2.064 2.064 2.110 2.355 2.429 2.442 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.442 2.461 2.540 2.540 2.712 3.156 3.343 3.343 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.098 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.566 -10.565 -10.565 -10.565 -0.974 -0.714 -0.714 -0.589 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.582 -0.447 -0.416 -0.416 -0.381 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.042 -0.042 0.006 0.019 0.019 0.039 0.053 0.071 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.077 0.090 0.090 0.101 0.101 0.102 0.119 0.125 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 4 B1g 6 A1g + 0.125 0.125 0.156 0.179 0.179 0.195 0.232 0.247 + 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu + 0.247 0.260 0.291 0.304 0.338 0.338 0.338 0.342 + 8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g + 0.375 0.375 0.375 0.380 0.436 0.443 0.465 0.465 + 8 A1g 3 Eg 3 Eg 1 B1u 9 A1g 3 B2u 10 Eu 10 Eu + 0.489 0.489 0.510 0.510 0.527 0.531 0.553 0.553 + 11 Eu 11 Eu 4 Eg 4 Eg 3 A2g 10 A1g 12 Eu 12 Eu + 0.557 0.579 0.615 0.622 0.648 0.648 0.690 0.711 + 7 B1g 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.725 0.726 0.726 0.754 0.879 0.879 0.884 0.899 + 9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg + 0.899 0.918 0.945 0.945 1.022 1.108 1.142 1.177 + 6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.206 1.257 1.289 1.310 1.310 1.389 1.429 1.429 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu + 1.451 1.509 1.522 1.527 1.539 1.539 1.653 1.653 + 6 B2g 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu + 1.667 1.667 1.717 1.807 1.830 1.830 1.915 1.999 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.022 2.051 2.051 2.060 2.083 2.083 2.126 2.370 + 2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.450 2.463 2.463 2.477 2.564 2.564 2.737 3.175 + 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.357 3.357 4.097 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.401401 0.521653 + 2 C 0.401401 0.521653 + 3 C 0.401401 0.521653 + 4 C 0.401401 0.521653 + 5 H -0.401401 -0.021653 + 6 H -0.401401 -0.021653 + 7 H -0.401401 -0.021653 + 8 H -0.401401 -0.021653 + -------------------------------------------------------- + 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 -21.8181 XY -0.0000 YY -21.8181 + XZ -0.0000 YZ -0.0000 ZZ -27.4098 + 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 -109.8493 XXXY -0.0000 XXYY -46.6522 + XYYY -0.0000 YYYY -109.8493 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.8684 XYZZ -0.0000 YYZZ -30.8684 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.3865 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:43:202021WedApr1412:43:202021\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: 78.21s(wall), 76.59s(cpu) + Wed Apr 14 12:43:20 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/q_chem new file mode 100644 index 0000000..f34dd08 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-M06-2X +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_M06-2X_avdz.inp CBD_sf_td_M06-2X_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/slurm-1160556.out b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/slurm-1160556.out new file mode 100644 index 0000000..689e115 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/slurm-1160556.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/M06-2X/AVDZ +input file: CBD_sf_td_M06-2X_avdz.inp +output file: CBD_sf_td_M06-2X_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: qchem36341 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem36341 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem36341 +workdir0: /mnt/beegfs/tmpdir/qchem36341 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36341/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem36341.0 -- /mnt/beegfs/tmpdir/qchem36341.-1 +rm -rf /mnt/beegfs/tmpdir/qchem36341 diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.inp b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.inp new file mode 100644 index 0000000..a5b1075 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-M06-2X +$end + +$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 = M06-2X +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/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.log b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.log new file mode 100644 index 0000000..e5ae8f9 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.log @@ -0,0 +1,625 @@ + +Running Job 1 of 1 CBD_sf_td_M06-2X_avqz.inp +qchem CBD_sf_td_M06-2X_avqz.inp_36835.0 /mnt/beegfs/tmpdir/qchem36835/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avqz.inp_36835.0 /mnt/beegfs/tmpdir/qchem36835/ + 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 Wed Apr 14 12:43:44 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36835// + 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-M06-2X +$end + +$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 = M06-2X +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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.7802037015 6.79e-03 + 2 -154.6076541970 6.09e-04 + 3 -154.6232825393 4.88e-04 + 4 -154.6528136628 5.34e-05 + 5 -154.6531990877 7.91e-06 + 6 -154.6532107402 2.38e-06 + 7 -154.6532120609 5.59e-07 + 8 -154.6532121522 1.00e-07 + 9 -154.6532121562 8.68e-09 + 10 -154.6532121552 1.29e-09 + 11 -154.6532121540 1.70e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1166.15s wall 1167.00s + = 2.005217366 + SCF energy in the final basis set = -154.6532121540 + Total energy in the final basis set = -154.6532121540 + + 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 0.003485 0.000763 + 2 0 10 0.000657 0.000087 + 3 0 10 0.000169 0.000029 + 4 2 8 0.000047 0.000012 + 5 6 4 0.000021 0.000007 + 6 6 4 0.000010 0.000003 + 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) = -0.4847 + Total energy for state 1: -154.67102565 au + : 0.0474 + S( 1) --> S( 1) amplitude = 0.6841 alpha + S( 2) --> S( 2) amplitude = -0.6841 alpha + + Excited state 2: excitation energy (eV) = -0.4055 + Total energy for state 2: -154.66811438 au + : 2.0137 + S( 1) --> S( 1) amplitude = 0.6916 alpha + S( 2) --> S( 2) amplitude = 0.6916 alpha + + Excited state 3: excitation energy (eV) = 0.9231 + Total energy for state 3: -154.61928991 au + : 0.0152 + S( 1) --> S( 2) amplitude = 0.6992 alpha + S( 2) --> S( 1) amplitude = 0.6992 alpha + + Excited state 4: excitation energy (eV) = 1.1221 + Total energy for state 4: -154.61197632 au + : 0.0119 + S( 1) --> S( 2) amplitude = -0.7003 alpha + S( 2) --> S( 1) amplitude = 0.7003 alpha + + Excited state 5: excitation energy (eV) = 4.2251 + Total energy for state 5: -154.49794254 au + : 1.0085 + S( 2) --> V( 1) amplitude = 0.9439 alpha + S( 2) --> V( 7) amplitude = -0.2138 alpha + S( 2) --> V( 12) amplitude = 0.2092 alpha + + Excited state 6: excitation energy (eV) = 4.2251 + Total energy for state 6: -154.49794254 au + : 1.0085 + S( 1) --> V( 1) amplitude = 0.9439 alpha + S( 1) --> V( 7) amplitude = -0.2138 alpha + S( 1) --> V( 12) amplitude = 0.2092 alpha + + Excited state 7: excitation energy (eV) = 4.6073 + Total energy for state 7: -154.48389792 au + : 1.0119 + S( 1) --> V( 2) amplitude = -0.6536 alpha + S( 1) --> V( 8) amplitude = 0.2289 alpha + S( 2) --> V( 3) amplitude = 0.6536 alpha + S( 2) --> V( 9) amplitude = 0.2289 alpha + + Excited state 8: excitation energy (eV) = 4.6676 + Total energy for state 8: -154.48167987 au + : 1.0088 + S( 1) --> V( 2) amplitude = 0.6587 alpha + S( 1) --> V( 8) amplitude = -0.2143 alpha + S( 2) --> V( 3) amplitude = 0.6587 alpha + S( 2) --> V( 9) amplitude = 0.2143 alpha + + Excited state 9: excitation energy (eV) = 4.7681 + Total energy for state 9: -154.47798685 au + : 1.0074 + S( 1) --> V( 3) amplitude = 0.6578 alpha + S( 1) --> V( 9) amplitude = 0.2334 alpha + S( 2) --> V( 2) amplitude = -0.6578 alpha + S( 2) --> V( 8) amplitude = 0.2334 alpha + + Excited state 10: excitation energy (eV) = 4.8214 + Total energy for state 10: -154.47603007 au + : 1.0062 + S( 1) --> V( 3) amplitude = 0.6622 alpha + S( 1) --> V( 9) amplitude = 0.2188 alpha + S( 2) --> V( 2) amplitude = 0.6622 alpha + S( 2) --> V( 8) amplitude = -0.2188 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 5118.68s + System time 0.00s + Wall time 5124.29s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.559 -10.558 -10.558 -10.558 -0.997 -0.740 -0.740 -0.604 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.597 -0.469 -0.463 -0.429 -0.429 -0.233 -0.233 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.003 0.006 0.006 0.024 0.042 0.047 0.057 0.057 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 A1g 2 Eg + 0.057 0.066 0.067 0.067 0.085 0.085 0.088 0.089 + 2 Eg 1 B2u 5 Eu 5 Eu 6 Eu 6 Eu 4 B1g 6 A1g + 0.101 0.113 0.160 0.160 0.164 0.170 0.170 0.183 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u + 0.191 0.194 0.206 0.216 0.223 0.223 0.230 0.230 + 3 B2g 5 B1g 8 A1g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg + 0.238 0.254 0.254 0.260 0.263 0.276 0.294 0.294 + 1 B1u 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 10 Eu 10 Eu + 0.294 0.302 0.309 0.309 0.317 0.338 0.338 0.339 + 4 A2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 4 B2u + 0.352 0.355 0.367 0.367 0.368 0.368 0.378 0.400 + 7 B1g 1 A1u 13 Eu 13 Eu 5 Eg 5 Eg 3 A2g 5 A2u + 0.415 0.417 0.421 0.421 0.427 0.452 0.456 0.481 + 4 A2g 8 B1g 14 Eu 14 Eu 9 B1g 11 A1g 5 B2g 15 Eu + 0.481 0.508 0.508 0.509 0.563 0.565 0.567 0.582 + 15 Eu 6 Eg 6 Eg 12 A1g 6 A2u 2 B1u 5 B2u 16 Eu + 0.582 0.590 0.592 0.592 0.601 0.619 0.650 0.658 + 16 Eu 10 B1g 7 Eg 7 Eg 13 A1g 5 A2g 14 A1g 17 Eu + 0.658 0.672 0.672 0.685 0.703 0.713 0.713 0.713 + 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 7 A2u + 0.727 0.755 0.759 0.759 0.762 0.774 0.780 0.804 + 15 A1g 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 2 A1u + 0.831 0.831 0.850 0.850 0.884 0.884 0.888 0.898 + 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 8 A2u 10 Eg + 0.898 0.906 0.933 0.942 0.966 0.971 0.971 1.007 + 10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 7 A2g + 1.015 1.022 1.036 1.045 1.051 1.051 1.057 1.057 + 17 A1g 8 B2g 7 B2u 3 A1u 23 Eu 23 Eu 24 Eu 24 Eu + 1.073 1.073 1.109 1.119 1.132 1.134 1.165 1.179 + 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g 8 B2u 10 A2u + 1.179 1.179 1.209 1.209 1.225 1.236 1.258 1.280 + 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 16 B1g + 1.292 1.292 1.351 1.358 1.358 1.395 1.395 1.395 + 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 14 Eg 14 Eg 27 Eu + 1.395 1.460 1.485 1.488 1.512 1.512 1.522 1.528 + 27 Eu 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu 4 A1u 20 A1g + 1.544 1.573 1.573 1.586 1.613 1.652 1.681 1.683 + 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u + 1.690 1.697 1.697 1.698 1.711 1.711 1.759 1.759 + 10 A2g 30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 15 Eg 15 Eg + 1.759 1.768 1.874 1.874 1.878 1.878 1.892 1.908 + 22 A1g 11 B2g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg + 1.908 1.922 1.928 1.928 1.931 1.931 1.938 1.954 + 17 Eg 12 B2g 6 B1u 11 B2u 33 Eu 33 Eu 13 A2u 24 A1g + 1.963 1.977 1.979 1.999 2.006 2.026 2.039 2.063 + 20 B1g 5 A1u 25 A1g 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg + 2.063 2.108 2.108 2.114 2.118 2.128 2.128 2.161 + 18 Eg 19 Eg 19 Eg 14 B2g 12 B2u 34 Eu 34 Eu 35 Eu + 2.161 2.179 2.216 2.226 2.226 2.239 2.240 2.240 + 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 26 A1g 20 Eg 20 Eg + 2.248 2.260 2.260 2.277 2.277 2.283 2.285 2.332 + 22 B1g 21 Eg 21 Eg 37 Eu 37 Eu 13 B2u 16 A2u 38 Eu + 2.332 2.369 2.369 2.377 2.444 2.444 2.449 2.461 + 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu + 2.461 2.468 2.529 2.529 2.548 2.549 2.583 2.584 + 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 15 B2g 23 Eg + 2.584 2.600 2.631 2.636 2.636 2.648 2.668 2.683 + 23 Eg 15 B2u 7 A1u 41 Eu 41 Eu 17 A2u 28 A1g 14 A2g + 2.691 2.729 2.841 2.850 2.860 2.861 2.886 2.886 + 24 B1g 16 B2g 25 B1g 17 B2g 15 A2g 29 A1g 42 Eu 42 Eu + 2.904 2.907 2.907 2.932 2.967 3.005 3.005 3.031 + 16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g + 3.050 3.050 3.215 3.221 3.221 3.230 3.230 3.238 + 44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 45 Eu 45 Eu 31 A1g + 3.303 3.360 3.370 3.370 3.385 3.413 3.413 3.468 + 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu + 3.468 3.492 3.492 3.524 3.543 3.549 3.627 3.646 + 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u + 3.655 3.655 3.694 3.710 3.744 3.744 3.751 3.763 + 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 29 B1g 50 Eu + 3.763 3.808 3.871 3.947 3.947 3.964 4.004 4.004 + 50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g 29 Eg 29 Eg + 4.027 4.060 4.082 4.101 4.101 4.151 4.192 4.201 + 33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u + 4.309 4.309 4.328 4.333 4.337 4.401 4.401 4.550 + 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu 52 Eu 53 Eu + 4.550 4.554 4.682 4.698 4.698 4.713 4.866 4.891 + 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g + 4.988 4.988 5.089 5.189 5.206 5.211 5.298 5.300 + 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 37 A1g 21 A2u + 5.408 5.437 5.458 5.595 5.595 5.606 5.606 5.639 + 21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg 31 Eg 32 Eg + 5.639 5.678 5.767 5.851 5.880 5.913 5.913 5.914 + 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 21 B2u + 5.936 5.945 5.945 5.970 5.971 5.971 6.044 6.044 + 24 A2u 33 Eg 33 Eg 23 B2g 58 Eu 58 Eu 34 Eg 34 Eg + 6.078 6.081 6.150 6.150 6.180 6.195 6.208 6.222 + 13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g 22 B2u + 6.226 6.248 6.248 6.261 6.261 6.273 6.273 6.350 + 25 A2u 35 Eg 35 Eg 36 Eg 36 Eg 60 Eu 60 Eu 23 B2u + 6.361 6.396 6.416 6.416 6.477 6.485 6.485 6.532 + 36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g + 6.555 6.555 6.557 6.580 6.639 6.685 6.685 6.743 + 62 Eu 62 Eu 25 B2g 41 A1g 12 A1u 63 Eu 63 Eu 26 A2u + 6.771 6.771 6.773 6.814 6.840 6.840 6.972 6.972 + 38 Eg 38 Eg 23 A2g 37 B1g 64 Eu 64 Eu 39 Eg 39 Eg + 6.974 6.999 7.008 7.024 7.137 7.137 7.239 7.239 + 38 B1g 27 A2u 24 B2u 42 A1g 40 Eg 40 Eg 65 Eu 65 Eu + 7.270 7.300 7.350 7.350 7.375 7.460 7.504 7.516 + 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2u 26 B2g + 7.529 7.604 7.604 7.682 7.706 7.746 7.746 7.766 + 43 A1g 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 41 Eg + 7.766 7.804 7.975 7.995 8.048 8.100 8.106 8.106 + 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg + 8.182 8.182 8.210 8.231 8.300 8.312 8.312 8.381 + 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 26 A2g + 8.387 8.430 8.480 8.480 8.596 8.596 8.655 8.704 + 42 B1g 45 A1g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g + 8.808 8.888 8.901 8.901 8.917 8.932 8.939 8.939 + 46 A1g 28 B2g 44 Eg 44 Eg 15 A1u 27 A2g 72 Eu 72 Eu + 9.000 9.035 9.035 9.092 9.153 9.153 9.323 9.419 + 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g + 9.454 9.473 9.502 9.551 9.565 9.565 9.600 9.829 + 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu 28 A2g 75 Eu + 9.829 9.944 9.944 10.081 10.081 10.179 10.198 10.352 + 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g + 10.462 10.623 10.623 10.830 10.994 11.076 11.076 11.858 + 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g + 11.992 12.577 12.577 13.441 24.974 25.128 25.162 25.162 + 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.556 -10.555 -10.555 -10.555 -0.973 -0.714 -0.714 -0.590 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.583 -0.449 -0.417 -0.417 -0.384 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.043 -0.043 0.003 0.015 0.015 0.033 0.038 0.054 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.057 0.069 0.069 0.078 0.078 0.088 0.090 0.092 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 1 B2u + 0.094 0.094 0.125 0.146 0.146 0.157 0.168 0.176 + 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 3 A2u + 0.178 0.178 0.190 0.192 0.204 0.205 0.219 0.221 + 8 Eu 8 Eu 1 B1u 3 B2g 8 A1g 5 B1g 6 B1g 3 Eg + 0.221 0.230 0.230 0.239 0.239 0.261 0.268 0.281 + 3 Eg 9 Eu 9 Eu 4 Eg 4 Eg 2 A2g 9 A1g 4 A2u + 0.284 0.296 0.296 0.302 0.305 0.322 0.322 0.332 + 3 B2u 10 Eu 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu + 0.332 0.334 0.339 0.339 0.347 0.363 0.367 0.367 + 12 Eu 4 B2u 5 Eg 5 Eg 1 A1u 7 B1g 13 Eu 13 Eu + 0.395 0.399 0.402 0.419 0.419 0.430 0.432 0.433 + 3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 11 A1g 4 A2g 9 B1g + 0.457 0.477 0.477 0.486 0.506 0.506 0.551 0.570 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u + 0.575 0.580 0.580 0.590 0.590 0.596 0.599 0.625 + 5 B2u 7 Eg 7 Eg 16 Eu 16 Eu 13 A1g 10 B1g 5 A2g + 0.636 0.651 0.651 0.651 0.651 0.674 0.676 0.699 + 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 6 B2g 11 B1g 18 Eu + 0.699 0.709 0.715 0.737 0.743 0.743 0.744 0.754 + 18 Eu 7 A2u 15 A1g 3 B1u 19 Eu 19 Eu 6 B2u 7 B2g + 0.759 0.789 0.819 0.819 0.838 0.838 0.855 0.855 + 12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu + 0.856 0.856 0.861 0.888 0.899 0.909 0.942 0.942 + 10 Eg 10 Eg 8 A2u 16 A1g 6 A2g 13 B1g 22 Eu 22 Eu + 0.947 0.975 1.010 1.010 1.010 1.014 1.039 1.039 + 14 B1g 3 A1u 7 B2u 7 A2g 17 A1g 8 B2g 11 Eg 11 Eg + 1.039 1.039 1.051 1.051 1.091 1.106 1.110 1.111 + 23 Eu 23 Eu 24 Eu 24 Eu 4 B1u 8 B2u 18 A1g 9 A2u + 1.121 1.143 1.143 1.163 1.163 1.163 1.208 1.210 + 15 B1g 25 Eu 25 Eu 12 Eg 12 Eg 10 A2u 8 A2g 9 B2g + 1.213 1.242 1.242 1.260 1.280 1.339 1.339 1.368 + 19 A1g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu + 1.368 1.379 1.379 1.417 1.456 1.472 1.474 1.474 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 4 A1u 28 Eu 28 Eu + 1.486 1.504 1.510 1.564 1.564 1.588 1.596 1.613 + 11 A2u 10 B2u 20 A1g 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g + 1.662 1.665 1.665 1.674 1.676 1.686 1.695 1.695 + 5 B1u 30 Eu 30 Eu 19 B1g 12 A2u 10 A2g 31 Eu 31 Eu + 1.737 1.737 1.750 1.755 1.857 1.857 1.877 1.877 + 15 Eg 15 Eg 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu + 1.888 1.891 1.891 1.914 1.923 1.923 1.925 1.927 + 23 A1g 17 Eg 17 Eg 6 B1u 11 B2u 13 A2u 20 B1g 12 B2g + 1.931 1.931 1.933 1.948 1.960 1.969 2.001 2.020 + 33 Eu 33 Eu 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u + 2.033 2.037 2.037 2.067 2.103 2.103 2.104 2.104 + 13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 34 Eu 34 Eu + 2.112 2.150 2.150 2.183 2.184 2.184 2.215 2.221 + 14 B2g 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 26 A1g + 2.232 2.244 2.244 2.253 2.253 2.258 2.258 2.264 + 22 B1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u + 2.295 2.332 2.332 2.335 2.335 2.358 2.413 2.437 + 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 23 B1g + 2.444 2.455 2.455 2.460 2.493 2.493 2.532 2.546 + 27 A1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g + 2.551 2.551 2.569 2.572 2.588 2.630 2.635 2.635 + 23 Eg 23 Eg 15 B2g 15 B2u 7 A1u 24 B1g 41 Eu 41 Eu + 2.645 2.669 2.680 2.689 2.839 2.843 2.857 2.857 + 17 A2u 28 A1g 14 A2g 16 B2g 25 B1g 15 A2g 29 A1g 42 Eu + 2.857 2.862 2.875 2.887 2.887 2.924 2.966 3.000 + 42 Eu 17 B2g 16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg + 3.000 3.015 3.053 3.053 3.222 3.222 3.225 3.234 + 24 Eg 26 B1g 44 Eu 44 Eu 45 Eu 45 Eu 9 B1u 25 Eg + 3.234 3.246 3.292 3.365 3.369 3.391 3.391 3.425 + 25 Eg 31 A1g 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg + 3.425 3.476 3.476 3.504 3.504 3.520 3.533 3.544 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.629 3.652 3.663 3.663 3.707 3.714 3.735 3.735 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.741 3.780 3.780 3.847 3.875 3.950 3.950 3.962 + 29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g + 3.992 3.992 4.053 4.084 4.089 4.121 4.121 4.154 + 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.191 4.221 4.323 4.323 4.329 4.353 4.385 4.412 + 10 A1u 34 A1g 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu + 4.412 4.572 4.572 4.573 4.688 4.741 4.741 4.758 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 4.861 4.905 5.007 5.007 5.108 5.207 5.269 5.283 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.356 5.378 5.461 5.493 5.550 5.674 5.674 5.677 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg + 5.677 5.715 5.715 5.771 5.851 5.920 5.961 5.973 + 31 Eg 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu + 5.973 5.994 5.994 6.003 6.004 6.019 6.034 6.034 + 57 Eu 33 Eg 33 Eg 24 A2u 21 B2u 23 B2g 58 Eu 58 Eu + 6.125 6.125 6.157 6.176 6.230 6.239 6.244 6.244 + 34 Eg 34 Eg 35 B1g 13 B1u 21 A2g 24 B2g 59 Eu 59 Eu + 6.253 6.258 6.269 6.285 6.285 6.330 6.330 6.345 + 22 B2u 25 A2u 39 A1g 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.345 6.358 6.464 6.464 6.464 6.500 6.523 6.523 + 36 Eg 23 B2u 61 Eu 61 Eu 36 B1g 14 B1u 37 Eg 37 Eg + 6.553 6.567 6.589 6.614 6.614 6.627 6.706 6.768 + 40 A1g 22 A2g 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu + 6.768 6.811 6.853 6.853 6.856 6.892 6.927 6.927 + 63 Eu 26 A2u 38 Eg 38 Eg 23 A2g 37 B1g 64 Eu 64 Eu + 7.053 7.081 7.081 7.087 7.093 7.117 7.242 7.242 + 38 B1g 39 Eg 39 Eg 24 B2u 42 A1g 27 A2u 40 Eg 40 Eg + 7.316 7.316 7.345 7.405 7.416 7.416 7.495 7.505 + 65 Eu 65 Eu 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g + 7.534 7.570 7.623 7.647 7.647 7.771 7.771 7.772 + 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 68 Eu 68 Eu 14 A1u + 7.777 7.867 7.870 7.870 7.997 8.015 8.064 8.116 + 15 B1u 40 B1g 41 Eg 41 Eg 27 B2g 28 A2u 44 A1g 25 A2g + 8.122 8.122 8.229 8.229 8.229 8.316 8.418 8.418 + 42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 43 Eg 43 Eg + 8.433 8.438 8.458 8.482 8.513 8.513 8.619 8.619 + 26 A2g 28 B2u 42 B1g 45 A1g 70 Eu 70 Eu 71 Eu 71 Eu + 8.669 8.714 8.846 8.918 8.918 8.924 8.944 8.952 + 16 B1u 43 B1g 46 A1g 44 Eg 44 Eg 28 B2g 27 A2g 15 A1u + 8.972 8.972 9.075 9.075 9.075 9.189 9.218 9.218 + 72 Eu 72 Eu 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.364 9.465 9.514 9.552 9.592 9.603 9.640 9.640 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu + 9.693 9.880 9.880 10.051 10.051 10.121 10.121 10.219 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.232 10.379 10.508 10.670 10.670 10.965 11.065 11.126 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.126 11.925 12.117 12.700 12.700 13.545 25.011 25.161 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 25.194 25.194 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -1.099329 0.175223 + 2 C -1.099329 0.175223 + 3 C -1.099329 0.175223 + 4 C -1.099329 0.175223 + 5 H 1.099329 0.324777 + 6 H 1.099329 0.324777 + 7 H 1.099329 0.324777 + 8 H 1.099329 0.324777 + -------------------------------------------------------- + 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 -21.8474 XY 0.0000 YY -21.8474 + XZ -0.0000 YZ -0.0000 ZZ -27.3069 + 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 -110.4946 XXXY 0.0000 XXYY -46.0069 + XYYY 0.0000 YYYY -110.4946 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -30.7464 XYZZ -0.0000 YYZZ -30.7464 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4295 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1414:28:412021WedApr1414:28:412021\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: 6297.58s(wall), 6290.56s(cpu) + Wed Apr 14 14:28:41 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/q_chem new file mode 100644 index 0000000..9352043 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-M06-2X +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_M06-2X_avqz.inp CBD_sf_td_M06-2X_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/slurm-1160558.out b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/slurm-1160558.out new file mode 100644 index 0000000..e5bd9cd --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/slurm-1160558.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/M06-2X/AVQZ +input file: CBD_sf_td_M06-2X_avqz.inp +output file: CBD_sf_td_M06-2X_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: qchem36835 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem36835 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem36835 +workdir0: /mnt/beegfs/tmpdir/qchem36835 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36835/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem36835.0 -- /mnt/beegfs/tmpdir/qchem36835.-1 +rm -rf /mnt/beegfs/tmpdir/qchem36835 diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.inp b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.inp new file mode 100644 index 0000000..17412fb --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-M06-2X +$end + +$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 = M06-2X +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/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.log b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.log new file mode 100644 index 0000000..c5b4d03 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.log @@ -0,0 +1,514 @@ + +Running Job 1 of 1 CBD_sf_td_M06-2X_avtz.inp +qchem CBD_sf_td_M06-2X_avtz.inp_36637.0 /mnt/beegfs/tmpdir/qchem36637/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avtz.inp_36637.0 /mnt/beegfs/tmpdir/qchem36637/ + 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 Wed Apr 14 12:42:41 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36637// + 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-M06-2X +$end + +$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 = M06-2X +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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.7763098118 1.23e-02 + 2 -154.5988823775 1.07e-03 + 3 -154.6140525542 8.88e-04 + 4 -154.6440584641 7.95e-05 + 5 -154.6443546413 1.30e-05 + 6 -154.6443645461 3.68e-06 + 7 -154.6443657450 7.70e-07 + 8 -154.6443658364 8.47e-08 + 9 -154.6443658093 9.92e-09 + 10 -154.6443657728 2.30e-09 + 11 -154.6443657875 1.73e-09 + 12 -154.6443658022 2.25e-09 + 13 -154.6443657885 2.22e-09 + 14 -154.6443658183 3.77e-09 + 15 -154.6443658217 2.57e-09 + 16 -154.6443658338 3.39e-09 + 17 -154.6443658003 6.24e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 323.53s wall 325.00s + = 2.005238610 + SCF energy in the final basis set = -154.6443658003 + Total energy in the final basis set = -154.6443658003 + + 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 0.004768 0.001036 + 2 0 10 0.000876 0.000118 + 3 0 10 0.000224 0.000039 + 4 2 8 0.000062 0.000016 + 5 5 5 0.000029 0.000008 + 6 6 4 0.000012 0.000004 + 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) = -0.4602 + Total energy for state 1: -154.66127918 au + : 0.0471 + S( 1) --> S( 1) amplitude = 0.6838 alpha + S( 2) --> S( 2) amplitude = 0.6838 alpha + + Excited state 2: excitation energy (eV) = -0.3821 + Total energy for state 2: -154.65840904 au + : 2.0140 + S( 1) --> S( 1) amplitude = -0.6912 alpha + S( 2) --> S( 2) amplitude = 0.6912 alpha + + Excited state 3: excitation energy (eV) = 0.9433 + Total energy for state 3: -154.60970126 au + : 0.0153 + S( 1) --> S( 2) amplitude = 0.6990 alpha + S( 2) --> S( 1) amplitude = -0.6990 alpha + + Excited state 4: excitation energy (eV) = 1.1421 + Total energy for state 4: -154.60239261 au + : 0.0120 + S( 1) --> S( 2) amplitude = 0.7001 alpha + S( 2) --> S( 1) amplitude = 0.7001 alpha + + Excited state 5: excitation energy (eV) = 4.2083 + Total energy for state 5: -154.48971526 au + : 1.0085 + S( 1) --> V( 1) amplitude = 0.1559 alpha + S( 2) --> V( 1) amplitude = 0.9394 alpha + S( 2) --> V( 7) amplitude = -0.1843 alpha + S( 2) --> V( 14) amplitude = 0.2022 alpha + + Excited state 6: excitation energy (eV) = 4.2083 + Total energy for state 6: -154.48971526 au + : 1.0085 + S( 1) --> V( 1) amplitude = 0.9394 alpha + S( 1) --> V( 7) amplitude = -0.1843 alpha + S( 1) --> V( 14) amplitude = 0.2022 alpha + S( 2) --> V( 1) amplitude = -0.1559 alpha + + Excited state 7: excitation energy (eV) = 4.6102 + Total energy for state 7: -154.47494483 au + : 1.0120 + S( 1) --> V( 2) amplitude = 0.6640 alpha + S( 1) --> V( 8) amplitude = 0.1961 alpha + S( 2) --> V( 3) amplitude = 0.6640 alpha + S( 2) --> V( 9) amplitude = -0.1961 alpha + + Excited state 8: excitation energy (eV) = 4.6713 + Total energy for state 8: -154.47269818 au + : 1.0088 + S( 1) --> V( 2) amplitude = 0.6684 alpha + S( 1) --> V( 8) amplitude = 0.1800 alpha + S( 2) --> V( 3) amplitude = -0.6684 alpha + S( 2) --> V( 9) amplitude = 0.1800 alpha + + Excited state 9: excitation energy (eV) = 4.7726 + Total energy for state 9: -154.46897571 au + : 1.0074 + S( 1) --> V( 3) amplitude = 0.6669 alpha + S( 1) --> V( 9) amplitude = -0.2090 alpha + S( 2) --> V( 2) amplitude = 0.6669 alpha + S( 2) --> V( 8) amplitude = 0.2090 alpha + + Excited state 10: excitation energy (eV) = 4.8265 + Total energy for state 10: -154.46699498 au + : 1.0063 + S( 1) --> V( 3) amplitude = -0.6707 alpha + S( 1) --> V( 9) amplitude = 0.1932 alpha + S( 2) --> V( 2) amplitude = 0.6707 alpha + S( 2) --> V( 8) amplitude = 0.1932 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 343.31s + System time 0.00s + Wall time 345.90s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.560 -10.559 -10.559 -10.558 -0.998 -0.740 -0.740 -0.604 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.597 -0.469 -0.464 -0.428 -0.428 -0.233 -0.233 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.002 0.008 0.008 0.025 0.058 0.059 0.069 0.070 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 A1g 1 B2u + 0.075 0.075 0.075 0.075 0.097 0.100 0.100 0.106 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.115 0.128 0.175 0.175 0.185 0.197 0.197 0.220 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.226 0.240 0.252 0.265 0.265 0.268 0.278 0.278 + 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g 3 Eg 3 Eg + 0.294 0.295 0.318 0.340 0.340 0.342 0.344 0.344 + 2 A2g 1 B1u 9 A1g 10 Eu 10 Eu 3 B2u 4 Eg 4 Eg + 0.365 0.378 0.378 0.401 0.401 0.401 0.411 0.420 + 10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 B2g 4 A2u + 0.421 0.437 0.437 0.442 0.454 0.503 0.507 0.511 + 3 A2g 13 Eu 13 Eu 4 B2u 5 A2u 8 B1g 1 A1u 5 Eg + 0.511 0.516 0.574 0.592 0.592 0.597 0.624 0.653 + 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g + 0.657 0.657 0.667 0.667 0.704 0.738 0.742 0.742 + 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu + 0.782 0.787 0.805 0.813 0.834 0.836 0.836 0.838 + 2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 17 Eu 17 Eu 7 Eg + 0.838 0.869 0.879 0.900 0.918 0.918 0.952 0.952 + 7 Eg 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 0.956 0.991 0.991 0.996 1.023 1.025 1.032 1.056 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g + 1.067 1.067 1.069 1.099 1.099 1.135 1.140 1.140 + 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg + 1.161 1.161 1.200 1.212 1.244 1.270 1.295 1.295 + 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu + 1.301 1.307 1.373 1.373 1.379 1.405 1.414 1.435 + 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.435 1.508 1.538 1.546 1.546 1.552 1.622 1.631 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.631 1.660 1.677 1.677 1.695 1.699 1.766 1.786 + 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg + 1.786 1.790 1.790 1.803 1.870 1.873 1.873 1.906 + 13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g + 1.924 1.983 2.017 2.017 2.052 2.052 2.143 2.177 + 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u + 2.181 2.186 2.186 2.351 2.386 2.435 2.480 2.602 + 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu + 2.602 2.662 2.663 2.812 2.820 2.831 2.831 2.900 + 30 Eu 21 A1g 20 B1g 12 A2u 22 A1g 15 Eg 15 Eg 5 B1u + 2.907 2.910 2.936 2.966 2.966 3.051 3.080 3.080 + 13 A2u 11 B2g 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.142 3.142 3.175 3.209 3.239 3.245 3.262 3.271 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 6 B1u 17 Eg + 3.271 3.285 3.285 3.412 3.424 3.424 3.466 3.466 + 17 Eg 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu + 3.474 3.515 3.583 3.587 3.587 3.600 3.602 3.613 + 24 A1g 22 B1g 25 A1g 19 Eg 19 Eg 5 A1u 12 B2u 35 Eu + 3.613 3.663 3.663 3.685 3.763 3.801 3.808 3.808 + 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 20 Eg 20 Eg + 3.852 3.881 3.881 3.933 3.933 3.943 3.976 4.005 + 12 A2g 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u + 4.103 4.183 4.183 4.206 4.206 4.236 4.270 4.299 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.355 4.355 4.400 4.467 4.583 4.583 4.593 4.654 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g + 4.662 4.689 4.704 4.736 4.736 4.947 4.975 5.063 + 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g + 5.109 5.109 5.235 5.235 5.369 5.445 5.475 5.475 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.499 5.771 5.798 5.798 5.972 6.399 6.399 6.624 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.160 14.201 15.000 16.394 16.394 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.557 -10.556 -10.556 -10.555 -0.974 -0.715 -0.715 -0.590 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.583 -0.449 -0.417 -0.417 -0.384 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.042 -0.042 0.004 0.016 0.016 0.035 0.042 0.060 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.064 0.078 0.078 0.087 0.087 0.097 0.099 0.101 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 4 B1g 6 A1g + 0.107 0.107 0.141 0.154 0.154 0.173 0.192 0.205 + 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu + 0.205 0.213 0.226 0.243 0.244 0.253 0.260 0.270 + 8 Eu 3 A2u 5 B1g 3 B2g 6 B1g 1 B1u 8 A1g 3 Eg + 0.270 0.274 0.274 0.299 0.303 0.303 0.320 0.340 + 3 Eg 9 Eu 9 Eu 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u + 0.347 0.347 0.362 0.383 0.383 0.394 0.394 0.396 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2u + 0.401 0.404 0.412 0.425 0.425 0.436 0.452 0.452 + 4 B2g 4 A2u 7 B1g 13 Eu 13 Eu 3 A2g 1 A1u 5 A2u + 0.478 0.482 0.482 0.512 0.549 0.577 0.580 0.580 + 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 11 A1g 14 Eu 14 Eu + 0.610 0.621 0.630 0.630 0.638 0.638 0.685 0.732 + 5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u + 0.742 0.742 0.769 0.774 0.812 0.812 0.818 0.818 + 16 Eu 16 Eu 6 A2u 2 B1u 7 Eg 7 Eg 17 Eu 17 Eu + 0.819 0.820 0.825 0.862 0.874 0.893 0.893 0.908 + 11 B1g 5 A2g 13 A1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u + 0.922 0.922 0.927 0.977 0.977 0.992 1.000 1.005 + 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u + 1.012 1.047 1.058 1.059 1.059 1.103 1.103 1.119 + 15 A1g 13 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 10 Eg + 1.119 1.137 1.138 1.138 1.188 1.189 1.237 1.242 + 10 Eg 14 B1g 21 Eu 21 Eu 8 A2u 6 A2g 15 B1g 16 A1g + 1.285 1.285 1.298 1.299 1.372 1.372 1.375 1.378 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.415 1.437 1.437 1.487 1.527 1.541 1.541 1.549 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.596 1.622 1.622 1.658 1.658 1.661 1.675 1.702 + 8 B2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 8 A2g 10 A2u + 1.766 1.786 1.786 1.794 1.799 1.799 1.860 1.860 + 16 B1g 13 Eg 13 Eg 17 B1g 26 Eu 26 Eu 27 Eu 27 Eu + 1.873 1.875 1.916 1.994 1.994 1.996 2.055 2.055 + 9 B2u 19 A1g 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu + 2.142 2.167 2.176 2.193 2.193 2.380 2.385 2.393 + 10 B2u 4 A1u 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g + 2.504 2.627 2.627 2.666 2.668 2.839 2.863 2.866 + 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 22 A1g 12 A2u 15 Eg + 2.866 2.911 2.946 2.974 2.974 2.975 2.980 3.059 + 15 Eg 11 B2g 13 A2u 31 Eu 31 Eu 11 B2u 5 B1u 12 B2g + 3.097 3.097 3.193 3.193 3.198 3.238 3.246 3.286 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 21 B1g 13 B2g 6 B1u + 3.290 3.314 3.314 3.325 3.325 3.443 3.443 3.444 + 14 A2u 17 Eg 17 Eg 33 Eu 33 Eu 18 Eg 18 Eg 11 A2g + 3.470 3.470 3.485 3.551 3.580 3.607 3.609 3.609 + 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 5 A1u 19 Eg 19 Eg + 3.625 3.636 3.636 3.685 3.685 3.709 3.770 3.820 + 12 B2u 35 Eu 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g + 3.859 3.859 3.866 3.906 3.906 3.939 3.939 3.965 + 20 Eg 20 Eg 12 A2g 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.035 4.043 4.123 4.202 4.202 4.228 4.228 4.259 + 6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.333 4.334 4.405 4.405 4.423 4.473 4.592 4.592 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.602 4.662 4.685 4.733 4.747 4.747 4.761 5.001 + 15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g + 5.006 5.063 5.161 5.161 5.278 5.278 5.402 5.505 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.507 5.507 5.549 5.836 5.858 5.858 6.030 6.443 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.443 6.681 7.193 14.205 15.014 16.403 16.403 + 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 -0.534120 0.469130 + 2 C -0.534120 0.469130 + 3 C -0.534120 0.469130 + 4 C -0.534120 0.469130 + 5 H 0.534120 0.030870 + 6 H 0.534120 0.030870 + 7 H 0.534120 0.030870 + 8 H 0.534120 0.030870 + -------------------------------------------------------- + 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 -21.8073 XY 0.0000 YY -21.8073 + XZ 0.0000 YZ 0.0000 ZZ -27.3874 + 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 -110.1663 XXXY 0.0000 XXYY -45.9155 + XYYY 0.0000 YYYY -110.1663 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.8191 XYZZ 0.0000 YYZZ -30.8191 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.8736 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:53:532021WedApr1412:53:532021\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: 672.23s(wall), 667.88s(cpu) + Wed Apr 14 12:53:53 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/q_chem new file mode 100644 index 0000000..6dd3311 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-M06-2X +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_M06-2X_avtz.inp CBD_sf_td_M06-2X_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/slurm-1160557.out b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/slurm-1160557.out new file mode 100644 index 0000000..9688a03 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/slurm-1160557.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/M06-2X/AVTZ +input file: CBD_sf_td_M06-2X_avtz.inp +output file: CBD_sf_td_M06-2X_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: qchem36637 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem36637 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem36637 +workdir0: /mnt/beegfs/tmpdir/qchem36637 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36637/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem36637.0 -- /mnt/beegfs/tmpdir/qchem36637.-1 +rm -rf /mnt/beegfs/tmpdir/qchem36637 diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.inp new file mode 100644 index 0000000..ab20f16 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-PBE0 +$end + +$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 = PBE0 +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/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.log new file mode 100644 index 0000000..494fe15 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.log @@ -0,0 +1,402 @@ + +Running Job 1 of 1 CBD_sf_td_PBE0_6_31G_d.inp +qchem CBD_sf_td_PBE0_6_31G_d.inp_35330.0 /mnt/beegfs/tmpdir/qchem35330/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_6_31G_d.inp_35330.0 /mnt/beegfs/tmpdir/qchem35330/ + 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 Wed Apr 14 12:03:24 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem35330// + 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-PBE0 +$end + +$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 = PBE0 +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: 0.2500 Hartree-Fock + 0.7500 PBE + Correlation: 1.0000 PBE + 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 -155.3698864975 3.99e-02 + 2 -154.4418457186 3.35e-03 + 3 -154.4410185410 3.49e-03 + 4 -154.4847735497 1.65e-04 + 5 -154.4848702000 3.85e-05 + 6 -154.4848774234 8.04e-06 + 7 -154.4848780538 9.52e-07 + 8 -154.4848780624 1.06e-07 + 9 -154.4848780624 9.14e-09 + 10 -154.4848780626 1.28e-09 + 11 -154.4848780624 2.00e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.80s wall 5.00s + = 2.005075494 + SCF energy in the final basis set = -154.4848780624 + Total energy in the final basis set = -154.4848780624 + + 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 0.004634 0.000958 + 2 0 10 0.000454 0.000061 + 3 2 8 0.000079 0.000022 + 4 5 5 0.000017 0.000005 + 5 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) = 1.0887 + Total energy for state 1: -154.44487013 au + : 2.0078 + S( 1) --> S( 1) amplitude = 0.7044 alpha + S( 2) --> S( 2) amplitude = 0.7044 alpha + + Excited state 2: excitation energy (eV) = 1.1004 + Total energy for state 2: -154.44443911 au + : 0.0166 + S( 1) --> S( 1) amplitude = 0.7027 alpha + S( 2) --> S( 2) amplitude = -0.7027 alpha + + Excited state 3: excitation energy (eV) = 1.7184 + Total energy for state 3: -154.42172633 au + : 0.0105 + S( 1) --> S( 2) amplitude = 0.7061 alpha + S( 2) --> S( 1) amplitude = 0.7061 alpha + + Excited state 4: excitation energy (eV) = 1.7895 + Total energy for state 4: -154.41911555 au + : 0.0104 + S( 1) --> S( 2) amplitude = -0.7061 alpha + S( 2) --> S( 1) amplitude = 0.7061 alpha + + Excited state 5: excitation energy (eV) = 5.1808 + Total energy for state 5: -154.29448883 au + : 1.0062 + S( 2) --> V( 1) amplitude = 0.9933 alpha + + Excited state 6: excitation energy (eV) = 5.1808 + Total energy for state 6: -154.29448883 au + : 1.0062 + S( 1) --> V( 1) amplitude = 0.9933 alpha + + Excited state 7: excitation energy (eV) = 5.3046 + Total energy for state 7: -154.28993623 au + : 1.0070 + S( 1) --> V( 2) amplitude = 0.7040 alpha + S( 2) --> V( 3) amplitude = 0.7040 alpha + + Excited state 8: excitation energy (eV) = 5.3276 + Total energy for state 8: -154.28909169 au + : 1.0061 + S( 1) --> V( 2) amplitude = 0.7043 alpha + S( 2) --> V( 3) amplitude = -0.7043 alpha + + Excited state 9: excitation energy (eV) = 5.3942 + Total energy for state 9: -154.28664656 au + : 1.0055 + S( 1) --> V( 3) amplitude = 0.7038 alpha + S( 2) --> V( 2) amplitude = 0.7038 alpha + + Excited state 10: excitation energy (eV) = 5.4156 + Total energy for state 10: -154.28585915 au + : 1.0052 + S( 1) --> V( 3) amplitude = -0.7041 alpha + S( 2) --> V( 2) amplitude = 0.7041 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 1.89s + System time 0.00s + Wall time 2.45s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.252 -10.252 -10.252 -10.252 -0.921 -0.675 -0.675 -0.543 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.540 -0.414 -0.413 -0.379 -0.379 -0.199 -0.199 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.028 0.033 0.033 0.045 0.056 0.066 0.084 0.088 + 4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 2 B2g 5 A1g + 0.105 0.105 0.116 0.116 0.160 0.177 0.183 0.183 + 2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu + 0.214 0.218 0.229 0.229 0.276 0.311 0.311 0.340 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.606 0.607 0.690 0.697 0.706 0.706 0.728 0.728 + 6 B1g 3 B2g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu + 0.755 0.823 0.852 0.908 0.908 0.925 1.027 1.053 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.053 1.228 1.246 1.246 1.288 1.312 1.517 1.517 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.619 1.654 1.861 1.975 1.983 1.983 2.170 2.170 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.299 2.408 2.421 2.421 2.658 2.658 2.675 2.941 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 3.060 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.245 -10.244 -10.244 -10.244 -0.896 -0.648 -0.648 -0.534 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.524 -0.401 -0.371 -0.371 -0.332 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.063 -0.063 0.034 0.038 0.038 0.061 0.081 0.089 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.101 0.104 0.121 0.121 0.125 0.125 0.181 0.194 + 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu + 0.194 0.199 0.223 0.223 0.250 0.250 0.294 0.316 + 6 Eu 2 B2u 6 A1g 4 B1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.316 0.351 0.615 0.633 0.704 0.731 0.739 0.739 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.750 0.750 0.798 0.839 0.858 0.918 0.918 0.933 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.036 1.071 1.071 1.239 1.261 1.261 1.326 1.356 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.558 1.558 1.625 1.680 1.867 2.012 2.012 2.026 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.211 2.211 2.344 2.433 2.433 2.448 2.680 2.680 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 2.718 2.948 3.068 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.216436 0.532517 + 2 C -0.216436 0.532517 + 3 C -0.216436 0.532517 + 4 C -0.216436 0.532517 + 5 H 0.216436 -0.032517 + 6 H 0.216436 -0.032517 + 7 H 0.216436 -0.032517 + 8 H 0.216436 -0.032517 + -------------------------------------------------------- + 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 -21.6440 XY 0.0000 YY -21.6440 + XZ 0.0000 YZ 0.0000 ZZ -27.4004 + 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 -110.2810 XXXY 0.0000 XXYY -45.7508 + XYYY 0.0000 YYYY -110.2810 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.1520 XYZZ 0.0000 YYZZ -31.1520 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.9813 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1412:03:322021WedApr1412:03:322021\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: 8.07s(wall), 5.82s(cpu) + Wed Apr 14 12:03:32 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/q_chem new file mode 100644 index 0000000..faee5ab --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-PBE0 +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_PBE0_6_31G_d.inp CBD_sf_td_PBE0_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/slurm-1160545.out b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/slurm-1160545.out new file mode 100644 index 0000000..50847ba --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/slurm-1160545.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/PBE0/6-31+G_d +input file: CBD_sf_td_PBE0_6_31G_d.inp +output file: CBD_sf_td_PBE0_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: qchem35330 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem35330 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem35330 +workdir0: /mnt/beegfs/tmpdir/qchem35330 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35330/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem35330.0 -- /mnt/beegfs/tmpdir/qchem35330.-1 +rm -rf /mnt/beegfs/tmpdir/qchem35330 diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.inp b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.inp new file mode 100644 index 0000000..f10f5cd --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-PBE0 +$end + +$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 = PBE0 +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/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.log b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.log new file mode 100644 index 0000000..0783b6c --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.log @@ -0,0 +1,420 @@ + +Running Job 1 of 1 CBD_sf_td_PBE0_avdz.inp +qchem CBD_sf_td_PBE0_avdz.inp_35555.0 /mnt/beegfs/tmpdir/qchem35555/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avdz.inp_35555.0 /mnt/beegfs/tmpdir/qchem35555/ + 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 Wed Apr 14 12:03:26 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem35555// + 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-PBE0 +$end + +$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 = PBE0 +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: 0.2500 Hartree-Fock + 0.7500 PBE + Correlation: 1.0000 PBE + 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 -155.3900926505 2.58e-02 + 2 -154.4389088038 2.51e-03 + 3 -154.4295850031 2.76e-03 + 4 -154.4995240917 1.19e-04 + 5 -154.4996528832 2.73e-05 + 6 -154.4996618501 5.56e-06 + 7 -154.4996626158 1.00e-06 + 8 -154.4996626363 1.23e-07 + 9 -154.4996626378 1.32e-08 + 10 -154.4996626413 1.53e-09 + 11 -154.4996626426 1.89e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 9.49s wall 9.00s + = 2.005420328 + SCF energy in the final basis set = -154.4996626426 + Total energy in the final basis set = -154.4996626426 + + 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 0.003360 0.000723 + 2 0 10 0.000304 0.000039 + 3 2 8 0.000046 0.000009 + 4 6 4 0.000009 0.000003 + 5 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) = 1.0695 + Total energy for state 1: -154.46035913 au + : 2.0084 + S( 1) --> S( 1) amplitude = 0.7045 alpha + S( 2) --> S( 2) amplitude = 0.7045 alpha + + Excited state 2: excitation energy (eV) = 1.0858 + Total energy for state 2: -154.45975842 au + : 0.0169 + S( 1) --> S( 1) amplitude = 0.7028 alpha + S( 2) --> S( 2) amplitude = -0.7028 alpha + + Excited state 3: excitation energy (eV) = 1.6878 + Total energy for state 3: -154.43763592 au + : 0.0113 + S( 1) --> S( 2) amplitude = 0.7060 alpha + S( 2) --> S( 1) amplitude = 0.7060 alpha + + Excited state 4: excitation energy (eV) = 1.7657 + Total energy for state 4: -154.43477462 au + : 0.0106 + S( 1) --> S( 2) amplitude = -0.7062 alpha + S( 2) --> S( 1) amplitude = 0.7062 alpha + + Excited state 5: excitation energy (eV) = 4.7333 + Total energy for state 5: -154.32571635 au + : 1.0061 + S( 1) --> V( 1) amplitude = 0.9932 alpha + + Excited state 6: excitation energy (eV) = 4.7333 + Total energy for state 6: -154.32571635 au + : 1.0061 + S( 2) --> V( 1) amplitude = 0.9932 alpha + + Excited state 7: excitation energy (eV) = 5.0524 + Total energy for state 7: -154.31399128 au + : 1.0068 + S( 1) --> V( 2) amplitude = -0.6982 alpha + S( 2) --> V( 3) amplitude = 0.6982 alpha + + Excited state 8: excitation energy (eV) = 5.0706 + Total energy for state 8: -154.31332041 au + : 1.0062 + S( 1) --> V( 2) amplitude = 0.6990 alpha + S( 2) --> V( 3) amplitude = 0.6990 alpha + + Excited state 9: excitation energy (eV) = 5.1235 + Total energy for state 9: -154.31137671 au + : 1.0057 + S( 1) --> V( 3) amplitude = 0.6994 alpha + S( 2) --> V( 2) amplitude = -0.6994 alpha + + Excited state 10: excitation energy (eV) = 5.1402 + Total energy for state 10: -154.31076251 au + : 1.0055 + S( 1) --> V( 3) amplitude = 0.7001 alpha + S( 2) --> V( 2) amplitude = 0.7001 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 11.22s + System time 0.00s + Wall time 11.65s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.255 -10.254 -10.254 -10.254 -0.921 -0.675 -0.675 -0.541 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.538 -0.415 -0.414 -0.378 -0.378 -0.201 -0.201 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.004 0.016 0.016 0.037 0.042 0.058 0.075 0.076 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g + 0.090 0.090 0.095 0.095 0.112 0.122 0.122 0.122 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.144 0.163 0.195 0.195 0.209 0.214 0.214 0.260 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.285 0.285 0.300 0.313 0.313 0.326 0.355 0.358 + 6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 1 B1u 8 A1g + 0.358 0.358 0.414 0.432 0.432 0.432 0.483 0.483 + 3 Eg 3 Eg 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu + 0.494 0.494 0.494 0.508 0.514 0.539 0.539 0.562 + 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u + 0.613 0.615 0.629 0.629 0.630 0.709 0.709 0.719 + 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u + 0.726 0.738 0.856 0.856 0.861 0.861 0.869 0.874 + 9 B1g 4 B2u 14 Eu 14 Eu 6 Eg 6 Eg 10 B1g 4 A2g + 0.929 0.929 0.991 1.100 1.137 1.150 1.188 1.199 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.247 1.299 1.299 1.339 1.398 1.406 1.406 1.486 + 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g + 1.499 1.499 1.508 1.526 1.611 1.611 1.615 1.615 + 7 Eg 7 Eg 12 B1g 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.676 1.770 1.794 1.794 1.886 1.948 1.977 2.015 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.015 2.031 2.049 2.049 2.095 2.344 2.422 2.444 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.444 2.460 2.547 2.547 2.725 3.174 3.352 3.352 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.118 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.247 -10.246 -10.246 -10.246 -0.897 -0.647 -0.647 -0.533 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.522 -0.402 -0.370 -0.370 -0.335 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.066 -0.066 0.010 0.021 0.021 0.041 0.071 0.081 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.084 0.094 0.094 0.099 0.113 0.113 0.116 0.126 + 5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu + 0.126 0.128 0.166 0.177 0.207 0.207 0.214 0.228 + 6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.228 0.271 0.295 0.297 0.307 0.318 0.318 0.329 + 8 Eu 5 B1g 3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g + 0.368 0.368 0.372 0.381 0.431 0.440 0.442 0.442 + 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu + 0.492 0.492 0.498 0.511 0.516 0.516 0.537 0.553 + 11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu + 0.553 0.577 0.616 0.623 0.634 0.634 0.666 0.731 + 12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 1 A1u + 0.732 0.732 0.735 0.763 0.861 0.861 0.878 0.887 + 5 Eg 5 Eg 9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g + 0.893 0.893 0.937 0.937 1.002 1.107 1.142 1.168 + 6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.218 1.233 1.267 1.306 1.306 1.351 1.400 1.425 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.425 1.509 1.512 1.525 1.525 1.541 1.639 1.639 + 17 Eu 14 A1g 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu + 1.643 1.643 1.695 1.781 1.799 1.799 1.888 1.981 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.018 2.022 2.022 2.052 2.069 2.069 2.099 2.347 + 2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.449 2.450 2.450 2.463 2.561 2.561 2.731 3.190 + 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.369 3.369 4.135 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.337148 0.565078 + 2 C 0.337148 0.565078 + 3 C 0.337148 0.565078 + 4 C 0.337148 0.565078 + 5 H -0.337148 -0.065078 + 6 H -0.337148 -0.065078 + 7 H -0.337148 -0.065078 + 8 H -0.337148 -0.065078 + -------------------------------------------------------- + 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 -21.7271 XY 0.0000 YY -21.7271 + XZ -0.0000 YZ -0.0000 ZZ -27.1495 + 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 -109.9889 XXXY 0.0000 XXYY -46.1539 + XYYY 0.0000 YYYY -109.9889 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.4613 XYZZ 0.0000 YYZZ -30.4613 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.3413 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:03:482021WedApr1412:03:482021\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: 22.17s(wall), 20.90s(cpu) + Wed Apr 14 12:03:48 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/q_chem new file mode 100644 index 0000000..ef3a157 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-PBE0 +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_PBE0_avdz.inp CBD_sf_td_PBE0_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/slurm-1160546.out b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/slurm-1160546.out new file mode 100644 index 0000000..6460be4 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/slurm-1160546.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/PBE0/AVDZ +input file: CBD_sf_td_PBE0_avdz.inp +output file: CBD_sf_td_PBE0_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: qchem35555 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem35555 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem35555 +workdir0: /mnt/beegfs/tmpdir/qchem35555 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35555/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem35555.0 -- /mnt/beegfs/tmpdir/qchem35555.-1 +rm -rf /mnt/beegfs/tmpdir/qchem35555 diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.inp b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.inp new file mode 100644 index 0000000..bd1e482 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-PBE0 +$end + +$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 = PBE0 +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/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.log b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.log new file mode 100644 index 0000000..6a859b2 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.log @@ -0,0 +1,610 @@ + +Running Job 1 of 1 CBD_sf_td_PBE0_avqz.inp +qchem CBD_sf_td_PBE0_avqz.inp_35835.0 /mnt/beegfs/tmpdir/qchem35835/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avqz.inp_35835.0 /mnt/beegfs/tmpdir/qchem35835/ + 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 Wed Apr 14 12:03:40 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem35835// + 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-PBE0 +$end + +$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 = PBE0 +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: 0.2500 Hartree-Fock + 0.7500 PBE + Correlation: 1.0000 PBE + 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 -155.4082560171 6.64e-03 + 2 -154.4798569460 6.93e-04 + 3 -154.4683392672 7.57e-04 + 4 -154.5442713214 4.35e-05 + 5 -154.5444943078 9.69e-06 + 6 -154.5445070924 1.65e-06 + 7 -154.5445079302 3.99e-07 + 8 -154.5445079909 6.70e-08 + 9 -154.5445079940 6.69e-09 + 10 -154.5445079905 7.27e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 803.18s wall 808.00s + = 2.006127663 + SCF energy in the final basis set = -154.5445079905 + Total energy in the final basis set = -154.5445079905 + + 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 0.001633 0.000358 + 2 0 10 0.000152 0.000020 + 3 3 7 0.000022 0.000004 + 4 9 1 0.000005 0.000001 + 5 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) = 1.0985 + Total energy for state 1: -154.50413811 au + : 2.0094 + S( 1) --> S( 1) amplitude = -0.7044 alpha + S( 2) --> S( 2) amplitude = 0.7044 alpha + + Excited state 2: excitation energy (eV) = 1.1170 + Total energy for state 2: -154.50345761 au + : 0.0178 + S( 1) --> S( 1) amplitude = 0.7027 alpha + S( 2) --> S( 2) amplitude = 0.7027 alpha + + Excited state 3: excitation energy (eV) = 1.7140 + Total energy for state 3: -154.48151972 au + : 0.0122 + S( 1) --> S( 2) amplitude = 0.7059 alpha + S( 2) --> S( 1) amplitude = -0.7059 alpha + + Excited state 4: excitation energy (eV) = 1.7940 + Total energy for state 4: -154.47857906 au + : 0.0116 + S( 1) --> S( 2) amplitude = 0.7061 alpha + S( 2) --> S( 1) amplitude = 0.7061 alpha + + Excited state 5: excitation energy (eV) = 4.7115 + Total energy for state 5: -154.37136221 au + : 1.0067 + S( 1) --> V( 1) amplitude = 0.9888 alpha + + Excited state 6: excitation energy (eV) = 4.7115 + Total energy for state 6: -154.37136221 au + : 1.0067 + S( 2) --> V( 1) amplitude = 0.9888 alpha + + Excited state 7: excitation energy (eV) = 5.0239 + Total energy for state 7: -154.35988295 au + : 1.0074 + S( 1) --> V( 2) amplitude = -0.6915 alpha + S( 2) --> V( 3) amplitude = 0.6915 alpha + + Excited state 8: excitation energy (eV) = 5.0408 + Total energy for state 8: -154.35926333 au + : 1.0068 + S( 1) --> V( 2) amplitude = 0.6927 alpha + S( 2) --> V( 3) amplitude = 0.6927 alpha + + Excited state 9: excitation energy (eV) = 5.0876 + Total energy for state 9: -154.35754341 au + : 1.0064 + S( 1) --> V( 3) amplitude = 0.6943 alpha + S( 2) --> V( 2) amplitude = -0.6943 alpha + + Excited state 10: excitation energy (eV) = 5.1029 + Total energy for state 10: -154.35697900 au + : 1.0062 + S( 1) --> V( 3) amplitude = 0.6953 alpha + S( 2) --> V( 2) amplitude = 0.6953 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 3598.72s + System time 0.00s + Wall time 3602.94s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.245 -10.245 -10.245 -10.244 -0.918 -0.673 -0.673 -0.541 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.538 -0.415 -0.414 -0.378 -0.378 -0.202 -0.202 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.001 0.013 0.013 0.032 0.038 0.040 0.057 0.058 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g + 0.067 0.067 0.067 0.067 0.082 0.085 0.093 0.093 + 2 Eg 2 Eg 5 Eu 5 Eu 6 A1g 4 B1g 6 Eu 6 Eu + 0.104 0.128 0.152 0.157 0.157 0.160 0.160 0.176 + 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u + 0.186 0.187 0.208 0.212 0.215 0.215 0.217 0.217 + 3 B2g 5 B1g 1 B1u 8 A1g 9 Eu 9 Eu 3 Eg 3 Eg + 0.227 0.251 0.255 0.255 0.264 0.264 0.276 0.291 + 6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu + 0.291 0.299 0.320 0.320 0.328 0.342 0.346 0.346 + 10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g 12 Eu 12 Eu + 0.352 0.360 0.360 0.366 0.367 0.368 0.368 0.400 + 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu 13 Eu 5 A2u + 0.415 0.425 0.425 0.438 0.446 0.446 0.464 0.482 + 8 B1g 14 Eu 14 Eu 11 A1g 4 A2g 9 B1g 5 B2g 15 Eu + 0.482 0.491 0.505 0.505 0.544 0.550 0.558 0.571 + 15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu + 0.571 0.575 0.575 0.582 0.600 0.610 0.642 0.650 + 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu + 0.650 0.657 0.657 0.681 0.684 0.695 0.710 0.710 + 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu + 0.722 0.748 0.748 0.752 0.753 0.758 0.767 0.791 + 15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u + 0.820 0.820 0.837 0.837 0.861 0.877 0.877 0.881 + 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu + 0.881 0.888 0.914 0.939 0.945 0.962 0.962 1.000 + 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g + 1.013 1.014 1.019 1.031 1.036 1.036 1.051 1.051 + 7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu + 1.055 1.055 1.101 1.106 1.123 1.136 1.139 1.150 + 24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 15 B1g 10 A2u + 1.164 1.164 1.185 1.185 1.222 1.224 1.250 1.255 + 25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg + 1.255 1.270 1.316 1.347 1.347 1.381 1.381 1.391 + 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg + 1.391 1.440 1.466 1.472 1.489 1.502 1.502 1.520 + 14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g + 1.528 1.571 1.572 1.572 1.609 1.652 1.663 1.668 + 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u + 1.688 1.688 1.691 1.693 1.693 1.697 1.740 1.740 + 30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg + 1.742 1.760 1.863 1.863 1.879 1.879 1.891 1.900 + 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg + 1.900 1.918 1.919 1.925 1.934 1.939 1.939 1.947 + 17 Eg 11 B2u 6 B1u 12 B2g 13 A2u 33 Eu 33 Eu 24 A1g + 1.953 1.968 1.976 1.978 2.001 2.013 2.046 2.051 + 20 B1g 25 A1g 5 A1u 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg + 2.051 2.099 2.099 2.102 2.117 2.124 2.124 2.154 + 18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu + 2.154 2.168 2.200 2.216 2.216 2.240 2.240 2.246 + 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g + 2.247 2.254 2.254 2.276 2.277 2.277 2.290 2.337 + 26 A1g 21 Eg 21 Eg 16 A2u 37 Eu 37 Eu 13 B2u 38 Eu + 2.337 2.370 2.370 2.382 2.426 2.435 2.447 2.458 + 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu + 2.458 2.478 2.522 2.522 2.555 2.572 2.572 2.573 + 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 23 Eg 23 Eg 13 A2g + 2.585 2.598 2.637 2.638 2.638 2.656 2.679 2.682 + 15 B2g 15 B2u 7 A1u 41 Eu 41 Eu 17 A2u 28 A1g 24 B1g + 2.696 2.731 2.858 2.867 2.872 2.876 2.897 2.897 + 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu + 2.912 2.915 2.915 2.975 2.981 3.029 3.029 3.057 + 16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g + 3.082 3.082 3.245 3.246 3.246 3.264 3.264 3.269 + 44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 45 Eu 45 Eu 31 A1g + 3.333 3.378 3.405 3.405 3.431 3.441 3.441 3.496 + 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu + 3.496 3.525 3.525 3.567 3.571 3.576 3.671 3.682 + 47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u + 3.712 3.712 3.733 3.753 3.790 3.790 3.806 3.806 + 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu + 3.808 3.852 3.913 3.995 4.004 4.004 4.055 4.055 + 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg + 4.080 4.121 4.125 4.163 4.163 4.205 4.262 4.264 + 33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g + 4.353 4.353 4.383 4.397 4.414 4.459 4.459 4.592 + 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu + 4.592 4.608 4.742 4.781 4.781 4.792 4.944 4.963 + 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g + 5.074 5.074 5.177 5.266 5.323 5.332 5.422 5.429 + 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g + 5.548 5.572 5.598 5.722 5.722 5.743 5.743 5.781 + 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg + 5.781 5.835 5.884 5.969 5.992 6.001 6.037 6.037 + 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 57 Eu 57 Eu + 6.038 6.038 6.049 6.107 6.107 6.129 6.148 6.148 + 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg + 6.212 6.215 6.231 6.295 6.295 6.297 6.340 6.366 + 35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g + 6.372 6.381 6.381 6.407 6.407 6.417 6.417 6.504 + 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g + 6.521 6.545 6.565 6.565 6.607 6.658 6.658 6.685 + 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g + 6.716 6.728 6.730 6.730 6.797 6.813 6.813 6.911 + 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u + 6.926 6.933 6.933 6.979 7.024 7.024 7.120 7.156 + 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg + 7.156 7.166 7.166 7.177 7.309 7.309 7.436 7.436 + 39 Eg 27 A2u 42 A1g 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu + 7.457 7.516 7.530 7.530 7.576 7.580 7.651 7.694 + 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g + 7.749 7.777 7.777 7.883 7.913 7.913 7.917 7.989 + 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg + 7.989 8.007 8.194 8.218 8.258 8.295 8.335 8.335 + 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg + 8.391 8.391 8.442 8.449 8.526 8.546 8.546 8.601 + 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 42 B1g + 8.610 8.637 8.701 8.701 8.839 8.839 8.904 8.936 + 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g + 9.060 9.089 9.158 9.158 9.161 9.161 9.167 9.178 + 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u + 9.287 9.294 9.294 9.368 9.446 9.446 9.609 9.643 + 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g + 9.760 9.779 9.783 9.815 9.815 9.835 9.855 10.110 + 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu + 10.110 10.244 10.244 10.375 10.375 10.431 10.503 10.651 + 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g + 10.801 10.928 10.928 11.171 11.269 11.394 11.394 12.252 + 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g + 12.378 12.966 12.966 13.841 25.083 25.245 25.272 25.272 + 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.237 -10.237 -10.237 -10.236 -0.894 -0.646 -0.646 -0.533 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.521 -0.403 -0.370 -0.370 -0.335 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.066 -0.066 0.006 0.016 0.016 0.034 0.049 0.061 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.065 0.070 0.070 0.078 0.078 0.086 0.088 0.088 + 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 1 B2u + 0.096 0.096 0.130 0.136 0.160 0.166 0.166 0.168 + 6 Eu 6 Eu 1 A2g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu + 0.168 0.184 0.189 0.194 0.217 0.219 0.219 0.221 + 8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 9 Eu 9 Eu 1 B1u + 0.231 0.231 0.235 0.254 0.263 0.263 0.270 0.285 + 3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u + 0.288 0.302 0.303 0.303 0.324 0.324 0.333 0.354 + 4 A2u 10 A1g 10 Eu 10 Eu 11 Eu 11 Eu 4 B2g 12 Eu + 0.354 0.356 0.362 0.371 0.371 0.374 0.374 0.377 + 12 Eu 7 B1g 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu + 0.377 0.413 0.425 0.432 0.432 0.445 0.453 0.453 + 13 Eu 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g + 0.469 0.490 0.490 0.499 0.526 0.526 0.562 0.571 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u + 0.578 0.578 0.579 0.587 0.587 0.596 0.607 0.614 + 16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g + 0.648 0.655 0.655 0.668 0.668 0.689 0.698 0.707 + 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u + 0.724 0.724 0.726 0.754 0.754 0.759 0.760 0.764 + 18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 7 B2g 3 B1u 12 B1g + 0.778 0.798 0.826 0.826 0.852 0.852 0.876 0.886 + 6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu + 0.886 0.888 0.888 0.898 0.928 0.945 0.952 0.968 + 21 Eu 10 Eg 10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu + 0.968 1.005 1.017 1.021 1.033 1.041 1.058 1.058 + 22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 23 Eu 23 Eu + 1.061 1.061 1.064 1.064 1.109 1.119 1.133 1.142 + 24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g + 1.157 1.171 1.178 1.178 1.198 1.198 1.228 1.237 + 8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g + 1.259 1.273 1.273 1.279 1.327 1.356 1.356 1.389 + 8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu + 1.389 1.402 1.402 1.460 1.475 1.492 1.508 1.508 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu + 1.509 1.525 1.539 1.577 1.579 1.579 1.612 1.656 + 4 A1u 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g + 1.677 1.680 1.698 1.698 1.699 1.701 1.704 1.704 + 5 B1u 12 A2u 30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu + 1.747 1.747 1.756 1.769 1.880 1.880 1.880 1.880 + 15 Eg 15 Eg 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu + 1.896 1.910 1.910 1.931 1.935 1.936 1.938 1.943 + 23 A1g 17 Eg 17 Eg 12 B2g 6 B1u 11 B2u 13 A2u 33 Eu + 1.943 1.960 1.963 1.981 1.983 1.985 2.007 2.037 + 33 Eu 24 A1g 20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u + 2.048 2.066 2.066 2.113 2.123 2.125 2.125 2.144 + 13 B2g 18 Eg 18 Eg 12 B2u 14 B2g 19 Eg 19 Eg 34 Eu + 2.144 2.166 2.166 2.185 2.216 2.224 2.224 2.256 + 34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g + 2.265 2.269 2.269 2.273 2.273 2.286 2.286 2.293 + 26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u + 2.325 2.345 2.345 2.387 2.387 2.395 2.445 2.454 + 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g + 2.471 2.471 2.471 2.493 2.541 2.541 2.578 2.582 + 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g + 2.588 2.588 2.597 2.612 2.650 2.650 2.662 2.670 + 23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u + 2.691 2.694 2.699 2.743 2.870 2.872 2.877 2.882 + 28 A1g 24 B1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g + 2.909 2.909 2.925 2.925 2.930 2.983 2.999 3.041 + 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg + 3.041 3.066 3.098 3.098 3.261 3.261 3.268 3.276 + 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu + 3.276 3.281 3.360 3.383 3.412 3.412 3.447 3.467 + 45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg + 3.467 3.512 3.512 3.552 3.552 3.578 3.584 3.594 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.684 3.694 3.717 3.717 3.742 3.757 3.806 3.806 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.815 3.815 3.828 3.884 3.924 4.010 4.027 4.027 + 50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.070 4.070 4.089 4.138 4.147 4.168 4.168 4.222 + 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.279 4.280 4.369 4.369 4.389 4.419 4.422 4.463 + 34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu + 4.463 4.597 4.597 4.611 4.758 4.795 4.795 4.817 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 4.949 4.972 5.083 5.083 5.185 5.271 5.342 5.357 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.436 5.457 5.563 5.591 5.629 5.749 5.749 5.771 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 5.771 5.806 5.806 5.851 5.918 5.994 6.022 6.026 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g + 6.048 6.048 6.075 6.075 6.082 6.132 6.133 6.133 + 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu + 6.183 6.183 6.235 6.240 6.269 6.322 6.324 6.324 + 34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 24 B2g 59 Eu 59 Eu + 6.361 6.382 6.386 6.398 6.398 6.422 6.422 6.435 + 21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.435 6.526 6.527 6.574 6.580 6.580 6.628 6.668 + 36 Eg 23 B2u 36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg + 6.668 6.691 6.722 6.737 6.746 6.746 6.819 6.835 + 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu + 6.835 6.929 6.952 6.957 6.957 7.001 7.045 7.045 + 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.148 7.173 7.185 7.185 7.198 7.211 7.338 7.338 + 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg + 7.443 7.443 7.480 7.536 7.536 7.540 7.591 7.595 + 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g + 7.651 7.701 7.768 7.779 7.779 7.906 7.916 7.916 + 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu + 7.931 8.011 8.011 8.023 8.195 8.223 8.258 8.298 + 15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g + 8.339 8.339 8.393 8.393 8.449 8.456 8.555 8.568 + 42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg + 8.568 8.614 8.617 8.636 8.705 8.705 8.840 8.840 + 43 Eg 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 8.904 8.937 9.063 9.092 9.160 9.160 9.162 9.162 + 16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg + 9.168 9.187 9.292 9.296 9.296 9.382 9.450 9.450 + 27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.609 9.645 9.764 9.784 9.794 9.819 9.819 9.834 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g + 9.858 10.110 10.110 10.256 10.256 10.376 10.376 10.434 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.502 10.650 10.802 10.931 10.931 11.185 11.272 11.395 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.395 12.252 12.378 12.967 12.967 13.842 25.093 25.256 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 25.283 25.283 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.727278 0.490975 + 2 C -0.727278 0.490975 + 3 C -0.727278 0.490975 + 4 C -0.727278 0.490975 + 5 H 0.727278 0.009025 + 6 H 0.727278 0.009025 + 7 H 0.727278 0.009025 + 8 H 0.727278 0.009025 + -------------------------------------------------------- + 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 -21.6805 XY 0.0000 YY -21.6805 + XZ -0.0000 YZ 0.0000 ZZ -27.0485 + 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 -109.5937 XXXY 0.0000 XXYY -45.6477 + XYYY 0.0000 YYYY -109.5937 XXXZ 0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -30.4506 XYZZ -0.0000 YYZZ -30.4506 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.7378 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:17:172021WedApr1413:17:172021\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: 4417.72s(wall), 4407.62s(cpu) + Wed Apr 14 13:17:17 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/q_chem new file mode 100644 index 0000000..529918c --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-PBE0 +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_PBE0_avqz.inp CBD_sf_td_PBE0_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/slurm-1160548.out b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/slurm-1160548.out new file mode 100644 index 0000000..68e46c4 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/slurm-1160548.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/PBE0/AVQZ +input file: CBD_sf_td_PBE0_avqz.inp +output file: CBD_sf_td_PBE0_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: qchem35835 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem35835 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem35835 +workdir0: /mnt/beegfs/tmpdir/qchem35835 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35835/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem35835.0 -- /mnt/beegfs/tmpdir/qchem35835.-1 +rm -rf /mnt/beegfs/tmpdir/qchem35835 diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.inp b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.inp new file mode 100644 index 0000000..e15044b --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-PBE0 +$end + +$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 = PBE0 +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/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.log b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.log new file mode 100644 index 0000000..90a4177 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.log @@ -0,0 +1,509 @@ + +Running Job 1 of 1 CBD_sf_td_PBE0_avtz.inp +qchem CBD_sf_td_PBE0_avtz.inp_35638.0 /mnt/beegfs/tmpdir/qchem35638/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avtz.inp_35638.0 /mnt/beegfs/tmpdir/qchem35638/ + 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 Wed Apr 14 12:03:26 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem35638// + 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-PBE0 +$end + +$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 = PBE0 +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: 0.2500 Hartree-Fock + 0.7500 PBE + Correlation: 1.0000 PBE + 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 -155.4018021767 1.20e-02 + 2 -154.4699586464 1.25e-03 + 3 -154.4585830542 1.37e-03 + 4 -154.5341713969 7.30e-05 + 5 -154.5343701625 1.66e-05 + 6 -154.5343821080 2.87e-06 + 7 -154.5343829068 6.96e-07 + 8 -154.5343828848 1.15e-07 + 9 -154.5343829553 1.20e-08 + 10 -154.5343829593 1.78e-09 + 11 -154.5343829193 3.44e-09 + 12 -154.5343829203 4.35e-09 + 13 -154.5343829590 2.40e-09 + 14 -154.5343829424 3.96e-09 + 15 -154.5343829348 6.03e-09 + 16 -154.5343829647 7.43e-09 + 17 -154.5343829082 1.32e-08 + 18 -154.5343829534 9.79e-09 + 19 -154.5343829224 1.44e-08 + 20 -154.5343829312 2.19e-08 + 21 -154.5343829889 2.74e-08 + 22 -154.5343829361 2.93e-08 + 23 -154.5343829180 2.45e-08 + 24 -154.5343829179 2.00e-08 + 25 -154.5343829579 5.92e-09 + 26 -154.5343829535 2.35e-09 + 27 -154.5343829338 2.62e-09 + 28 -154.5343829437 5.88e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 175.61s wall 176.00s + = 2.006079100 + SCF energy in the final basis set = -154.5343829437 + Total energy in the final basis set = -154.5343829437 + + 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 0.002240 0.000486 + 2 0 10 0.000206 0.000026 + 3 2 8 0.000031 0.000006 + 4 9 1 0.000006 0.000002 + 5 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) = 1.0960 + Total energy for state 1: -154.49410608 au + : 2.0093 + S( 1) --> S( 1) amplitude = -0.7045 alpha + S( 2) --> S( 2) amplitude = 0.7045 alpha + + Excited state 2: excitation energy (eV) = 1.1146 + Total energy for state 2: -154.49342299 au + : 0.0177 + S( 1) --> S( 1) amplitude = 0.7028 alpha + S( 2) --> S( 2) amplitude = 0.7028 alpha + + Excited state 3: excitation energy (eV) = 1.7112 + Total energy for state 3: -154.47149782 au + : 0.0121 + S( 1) --> S( 2) amplitude = 0.7059 alpha + S( 2) --> S( 1) amplitude = -0.7059 alpha + + Excited state 4: excitation energy (eV) = 1.7912 + Total energy for state 4: -154.46855747 au + : 0.0115 + S( 1) --> S( 2) amplitude = 0.7061 alpha + S( 2) --> S( 1) amplitude = 0.7061 alpha + + Excited state 5: excitation energy (eV) = 4.7242 + Total energy for state 5: -154.36077328 au + : 1.0067 + S( 1) --> V( 1) amplitude = 0.9909 alpha + + Excited state 6: excitation energy (eV) = 4.7242 + Total energy for state 6: -154.36077328 au + : 1.0067 + S( 2) --> V( 1) amplitude = 0.9909 alpha + + Excited state 7: excitation energy (eV) = 5.0416 + Total energy for state 7: -154.34910933 au + : 1.0074 + S( 1) --> V( 2) amplitude = -0.6950 alpha + S( 2) --> V( 3) amplitude = 0.6950 alpha + + Excited state 8: excitation energy (eV) = 5.0590 + Total energy for state 8: -154.34846985 au + : 1.0068 + S( 1) --> V( 2) amplitude = 0.6960 alpha + S( 2) --> V( 3) amplitude = 0.6960 alpha + + Excited state 9: excitation energy (eV) = 5.1084 + Total energy for state 9: -154.34665448 au + : 1.0064 + S( 1) --> V( 3) amplitude = 0.6969 alpha + S( 2) --> V( 2) amplitude = -0.6969 alpha + + Excited state 10: excitation energy (eV) = 5.1242 + Total energy for state 10: -154.34607089 au + : 1.0062 + S( 1) --> V( 3) amplitude = 0.6978 alpha + S( 2) --> V( 2) amplitude = 0.6978 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 218.09s + System time 0.00s + Wall time 219.30s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.248 -10.247 -10.247 -10.247 -0.919 -0.674 -0.674 -0.541 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.538 -0.415 -0.414 -0.378 -0.378 -0.201 -0.201 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.002 0.014 0.014 0.034 0.040 0.047 0.065 0.065 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g + 0.076 0.076 0.079 0.079 0.093 0.096 0.105 0.105 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.120 0.145 0.169 0.169 0.176 0.180 0.180 0.211 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.212 0.231 0.251 0.254 0.254 0.261 0.264 0.267 + 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 1 B1u 8 A1g 3 Eg + 0.267 0.275 0.319 0.319 0.319 0.321 0.337 0.337 + 3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu + 0.357 0.381 0.381 0.395 0.396 0.399 0.399 0.416 + 10 A1g 11 Eu 11 Eu 7 B1g 4 A2u 12 Eu 12 Eu 3 A2g + 0.419 0.430 0.437 0.437 0.449 0.482 0.493 0.493 + 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg + 0.493 0.525 0.573 0.578 0.578 0.580 0.628 0.636 + 8 B1g 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu + 0.636 0.642 0.644 0.644 0.675 0.722 0.737 0.739 + 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 2 B1u 16 Eu + 0.739 0.751 0.781 0.808 0.808 0.809 0.809 0.823 + 16 Eu 6 A2u 11 B1g 7 Eg 7 Eg 5 A2g 13 A1g 17 Eu + 0.823 0.852 0.857 0.880 0.890 0.890 0.921 0.921 + 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 0.937 0.970 0.970 0.979 0.993 1.006 1.010 1.047 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g + 1.054 1.054 1.054 1.069 1.069 1.112 1.112 1.114 + 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 10 Eg 10 Eg 14 B1g + 1.149 1.149 1.180 1.200 1.219 1.257 1.274 1.274 + 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu + 1.279 1.282 1.355 1.355 1.364 1.379 1.392 1.412 + 7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.412 1.487 1.519 1.531 1.531 1.537 1.603 1.617 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.617 1.647 1.660 1.660 1.674 1.688 1.754 1.767 + 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg + 1.767 1.777 1.777 1.798 1.864 1.866 1.866 1.899 + 13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g + 1.903 1.964 2.002 2.002 2.051 2.051 2.130 2.163 + 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u + 2.180 2.180 2.180 2.357 2.383 2.431 2.464 2.613 + 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu + 2.613 2.675 2.677 2.820 2.820 2.827 2.842 2.907 + 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g + 2.921 2.923 2.936 2.978 2.978 3.061 3.087 3.087 + 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.174 3.174 3.215 3.235 3.245 3.264 3.264 3.272 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g + 3.288 3.308 3.308 3.413 3.448 3.448 3.497 3.497 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu + 3.501 3.539 3.601 3.615 3.616 3.616 3.625 3.625 + 24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu + 3.644 3.702 3.702 3.730 3.789 3.797 3.863 3.865 + 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg + 3.865 3.916 3.916 3.991 3.991 4.003 4.038 4.042 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u + 4.154 4.238 4.238 4.258 4.258 4.312 4.322 4.337 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.432 4.432 4.474 4.533 4.658 4.658 4.677 4.739 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g + 4.748 4.749 4.801 4.825 4.825 5.037 5.040 5.150 + 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g + 5.191 5.191 5.319 5.319 5.441 5.537 5.570 5.570 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.643 5.866 5.927 5.927 6.105 6.542 6.542 6.773 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.297 14.229 15.019 16.423 16.423 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.240 -10.239 -10.239 -10.239 -0.894 -0.646 -0.646 -0.533 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.521 -0.402 -0.370 -0.370 -0.335 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.066 -0.066 0.008 0.018 0.018 0.036 0.059 0.070 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.073 0.080 0.080 0.094 0.094 0.094 0.097 0.101 + 5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 A1g + 0.109 0.109 0.148 0.152 0.179 0.179 0.182 0.191 + 6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.191 0.219 0.220 0.235 0.258 0.258 0.262 0.272 + 8 Eu 5 B1g 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 8 A1g + 0.278 0.278 0.278 0.280 0.326 0.332 0.332 0.341 + 1 B1u 3 Eg 3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u + 0.348 0.348 0.360 0.386 0.386 0.409 0.411 0.411 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu + 0.413 0.422 0.423 0.442 0.444 0.444 0.466 0.490 + 4 A2u 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u + 0.507 0.508 0.508 0.529 0.580 0.582 0.582 0.585 + 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g + 0.633 0.642 0.642 0.653 0.666 0.666 0.686 0.743 + 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u + 0.744 0.744 0.765 0.768 0.797 0.813 0.818 0.818 + 16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg + 0.819 0.830 0.830 0.858 0.872 0.892 0.907 0.907 + 13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg + 0.939 0.939 0.949 0.981 0.982 0.982 1.000 1.017 + 18 Eu 18 Eu 12 B1g 7 B2g 19 Eu 19 Eu 3 B1u 15 A1g + 1.024 1.049 1.060 1.060 1.065 1.087 1.087 1.125 + 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g + 1.126 1.126 1.154 1.154 1.200 1.205 1.224 1.265 + 10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g + 1.283 1.283 1.291 1.295 1.363 1.363 1.372 1.393 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.405 1.443 1.443 1.493 1.539 1.545 1.545 1.552 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.630 1.634 1.634 1.651 1.679 1.679 1.701 1.705 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g + 1.771 1.782 1.782 1.789 1.789 1.816 1.871 1.884 + 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu + 1.884 1.911 1.919 1.974 2.022 2.022 2.058 2.058 + 27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu + 2.152 2.182 2.190 2.190 2.197 2.385 2.395 2.437 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g + 2.498 2.629 2.629 2.683 2.690 2.851 2.860 2.861 + 11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 12 A2u 22 A1g 15 Eg + 2.861 2.929 2.941 2.963 2.963 2.986 2.986 3.074 + 15 Eg 11 B2g 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g + 3.107 3.107 3.200 3.200 3.224 3.238 3.276 3.282 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g + 3.287 3.287 3.310 3.333 3.333 3.427 3.470 3.470 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.513 3.513 3.513 3.566 3.630 3.632 3.641 3.641 + 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg + 3.645 3.645 3.657 3.716 3.716 3.737 3.802 3.806 + 35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g + 3.892 3.893 3.893 3.919 3.919 3.996 3.996 4.015 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.063 4.075 4.174 4.241 4.241 4.274 4.274 4.322 + 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.338 4.356 4.453 4.453 4.482 4.540 4.665 4.665 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.680 4.743 4.753 4.763 4.825 4.826 4.826 5.044 + 15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g + 5.052 5.148 5.206 5.206 5.325 5.325 5.442 5.542 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.573 5.573 5.646 5.885 5.933 5.933 6.108 6.545 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.545 6.777 7.302 14.241 15.031 16.433 16.433 + 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 -0.502281 0.515836 + 2 C -0.502281 0.515836 + 3 C -0.502281 0.515836 + 4 C -0.502281 0.515836 + 5 H 0.502281 -0.015836 + 6 H 0.502281 -0.015836 + 7 H 0.502281 -0.015836 + 8 H 0.502281 -0.015836 + -------------------------------------------------------- + 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 -21.6822 XY -0.0000 YY -21.6822 + XZ -0.0000 YZ -0.0000 ZZ -27.0833 + 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 -109.6074 XXXY -0.0000 XXYY -45.6513 + XYYY -0.0000 YYYY -109.6074 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.5054 XYZZ 0.0000 YYZZ -30.5054 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.8602 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:10:032021WedApr1412:10:032021\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: 396.73s(wall), 394.82s(cpu) + Wed Apr 14 12:10:03 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/q_chem new file mode 100644 index 0000000..0dde910 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-PBE0 +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_PBE0_avtz.inp CBD_sf_td_PBE0_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/slurm-1160547.out b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/slurm-1160547.out new file mode 100644 index 0000000..1440ebe --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/slurm-1160547.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/PBE0/AVTZ +input file: CBD_sf_td_PBE0_avtz.inp +output file: CBD_sf_td_PBE0_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: qchem35638 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem35638 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem35638 +workdir0: /mnt/beegfs/tmpdir/qchem35638 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35638/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem35638.0 -- /mnt/beegfs/tmpdir/qchem35638.-1 +rm -rf /mnt/beegfs/tmpdir/qchem35638 diff --git a/D4h/spin-flip/SF-TDDFT/functional.sh b/D4h/spin-flip/SF-TDDFT/functional.sh index 879541c..57c0821 100755 --- a/D4h/spin-flip/SF-TDDFT/functional.sh +++ b/D4h/spin-flip/SF-TDDFT/functional.sh @@ -42,7 +42,7 @@ echo '$end' >> CBD_sf_td_$1_6_31G_d.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 8' >> q_chem +echo -e '#SBATCH -n 4' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem @@ -88,7 +88,7 @@ echo '$end' >> CBD_sf_td_$1_avdz.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 8' >> q_chem +echo -e '#SBATCH -n 4' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem @@ -134,7 +134,7 @@ echo '$end' >> CBD_sf_td_$1_avtz.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 8' >> q_chem +echo -e '#SBATCH -n 4' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem @@ -180,7 +180,7 @@ echo '$end' >> CBD_sf_td_$1_avqz.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 8' >> q_chem +echo -e '#SBATCH -n 4' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.inp new file mode 100644 index 0000000..15e3aaa --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-wB97X-V +$end + +$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 = wB97X-V +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/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.log new file mode 100644 index 0000000..4554185 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.log @@ -0,0 +1,409 @@ + +Running Job 1 of 1 CBD_sf_td_wB97X-V_6_31G_d.inp +qchem CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/ + 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 Wed Apr 14 13:24:40 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem37469// + 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-wB97X-V +$end + +$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 = wB97X-V +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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.7796264651 3.96e-02 + 2 -154.6016194808 2.08e-03 + 3 -154.6163418964 1.05e-03 + 4 -154.6199866295 2.28e-04 + 5 -154.6202178243 2.51e-05 + 6 -154.6202237592 7.67e-06 + 7 -154.6202243644 1.82e-06 + 8 -154.6202243989 3.13e-07 + 9 -154.6202244005 4.30e-08 + 10 -154.6202243998 5.46e-09 + 11 -154.6202244009 7.62e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 48.93s wall 49.00s + = 2.004124046 + SCF energy in the final basis set = -154.6202244009 + Total energy in the final basis set = -154.6202244009 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.007746 0.001402 + 2 0 8 0.001787 0.000308 + 3 0 8 0.000416 0.000118 + 4 1 7 0.000114 0.000030 + 5 4 4 0.000038 0.000015 + 6 5 3 0.000039 0.000024 + 7 5 3 0.000020 0.000009 + 8 6 2 0.000007 0.000002 + 9 8 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) = 0.7309 + Total energy for state 1: -154.59336359 au + : 0.0234 + S( 1) --> S( 1) amplitude = 0.6933 alpha + S( 2) --> S( 2) amplitude = 0.6933 alpha + + Excited state 2: excitation energy (eV) = 0.7713 + Total energy for state 2: -154.59188083 au + : 2.0054 + S( 1) --> S( 1) amplitude = 0.6966 alpha + S( 2) --> S( 2) amplitude = -0.6966 alpha + + Excited state 3: excitation energy (eV) = 1.3308 + Total energy for state 3: -154.57131873 au + : 0.0090 + S( 1) --> S( 2) amplitude = 0.6989 alpha + S( 2) --> S( 1) amplitude = -0.6989 alpha + + Excited state 4: excitation energy (eV) = 1.4014 + Total energy for state 4: -154.56872308 au + : 0.0085 + S( 1) --> S( 2) amplitude = 0.6989 alpha + S( 2) --> S( 1) amplitude = 0.6989 alpha + + Excited state 5: excitation energy (eV) = 5.5243 + Total energy for state 5: -154.41721129 au + : 1.0173 + S( 1) --> V( 1) amplitude = 0.6857 alpha + S( 2) --> V( 2) amplitude = 0.6857 alpha + + Excited state 6: excitation energy (eV) = 5.6320 + Total energy for state 6: -154.41325096 au + : 1.0097 + S( 1) --> V( 1) amplitude = 0.6893 alpha + S( 2) --> V( 2) amplitude = -0.6893 alpha + + Excited state 7: excitation energy (eV) = 5.6931 + Total energy for state 7: -154.41100709 au + : 1.0102 + S( 1) --> V( 2) amplitude = 0.6795 alpha + S( 2) --> V( 1) amplitude = 0.6795 alpha + + Excited state 8: excitation energy (eV) = 5.8010 + Total energy for state 8: -154.40704273 au + : 1.0050 + S( 1) --> V( 2) amplitude = -0.6840 alpha + S( 2) --> V( 1) amplitude = 0.6840 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 6.29s + System time 0.00s + Wall time 6.79s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.299 -10.299 -10.299 -10.298 -1.028 -0.781 -0.781 -0.642 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.639 -0.510 -0.506 -0.471 -0.471 -0.277 -0.277 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.080 0.080 0.080 0.100 0.119 0.120 0.134 0.154 + 4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g + 0.155 0.155 0.165 0.165 0.218 0.218 0.237 0.237 + 2 Eg 2 Eg 5 Eu 5 Eu 1 A2g 2 B2u 6 Eu 6 Eu + 0.272 0.292 0.315 0.315 0.350 0.392 0.392 0.433 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.697 0.699 0.787 0.787 0.803 0.803 0.822 0.822 + 3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu + 0.854 0.917 0.948 1.000 1.000 1.020 1.118 1.147 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.147 1.324 1.343 1.343 1.390 1.412 1.622 1.622 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.716 1.753 1.961 2.080 2.086 2.086 2.275 2.275 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.405 2.512 2.520 2.520 2.758 2.758 2.776 3.040 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 3.157 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.293 -10.293 -10.293 -10.293 -1.005 -0.754 -0.754 -0.633 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.624 -0.493 -0.462 -0.462 -0.419 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.011 0.011 0.082 0.082 0.083 0.102 0.126 0.135 + 1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g + 0.156 0.160 0.166 0.166 0.172 0.172 0.219 0.240 + 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu + 0.240 0.272 0.276 0.296 0.331 0.331 0.361 0.397 + 6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.397 0.442 0.701 0.721 0.791 0.815 0.832 0.832 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.833 0.833 0.882 0.928 0.953 1.009 1.009 1.028 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.126 1.158 1.158 1.331 1.352 1.352 1.426 1.455 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.658 1.658 1.723 1.765 1.970 2.110 2.110 2.119 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.309 2.309 2.442 2.532 2.532 2.545 2.776 2.776 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 2.807 3.049 3.167 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.213088 0.525450 + 2 C -0.213088 0.525450 + 3 C -0.213088 0.525450 + 4 C -0.213088 0.525450 + 5 H 0.213088 -0.025450 + 6 H 0.213088 -0.025450 + 7 H 0.213088 -0.025450 + 8 H 0.213088 -0.025450 + -------------------------------------------------------- + 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 -21.7973 XY 0.0000 YY -21.7973 + XZ 0.0000 YZ 0.0000 ZZ -27.5023 + 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 -111.3415 XXXY -0.0000 XXYY -45.9094 + XYYY 0.0000 YYYY -111.3415 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.2938 XYZZ -0.0000 YYZZ -31.2938 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.2773 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1413:25:372021WedApr1413:25:372021\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: 57.07s(wall), 55.56s(cpu) + Wed Apr 14 13:25:37 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/q_chem new file mode 100644 index 0000000..7f16ec7 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-wB97X-V +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_wB97X-V_6_31G_d.inp CBD_sf_td_wB97X-V_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/slurm-1160559.out b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/slurm-1160559.out new file mode 100644 index 0000000..13b31f1 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/slurm-1160559.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/wB97X-V/6-31+G_d +input file: CBD_sf_td_wB97X-V_6_31G_d.inp +output file: CBD_sf_td_wB97X-V_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: qchem37469 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem37469 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem37469 +workdir0: /mnt/beegfs/tmpdir/qchem37469 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37469/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem37469.0 -- /mnt/beegfs/tmpdir/qchem37469.-1 +rm -rf /mnt/beegfs/tmpdir/qchem37469 diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.inp b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.inp new file mode 100644 index 0000000..57b8250 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-wB97X-V +$end + +$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 = wB97X-V +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/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.log b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.log new file mode 100644 index 0000000..4e19733 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.log @@ -0,0 +1,448 @@ + +Running Job 1 of 1 CBD_sf_td_wB97X-V_avdz.inp +qchem CBD_sf_td_wB97X-V_avdz.inp_37439.0 /mnt/beegfs/tmpdir/qchem37439/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avdz.inp_37439.0 /mnt/beegfs/tmpdir/qchem37439/ + 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 Wed Apr 14 13:24:40 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem37439// + 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-wB97X-V +$end + +$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 = wB97X-V +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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.8424495644 2.57e-02 + 2 -154.6100120387 1.57e-03 + 3 -154.6276804784 9.19e-04 + 4 -154.6349098049 1.38e-04 + 5 -154.6351422617 1.49e-05 + 6 -154.6351472747 4.91e-06 + 7 -154.6351479147 1.18e-06 + 8 -154.6351479536 1.88e-07 + 9 -154.6351479534 2.88e-08 + 10 -154.6351479541 4.51e-09 + 11 -154.6351479547 6.25e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 61.65s wall 63.00s + = 2.004794342 + SCF energy in the final basis set = -154.6351479547 + Total energy in the final basis set = -154.6351479547 + + 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 0.006908 0.001062 + 2 0 10 0.001993 0.000299 + 3 0 10 0.000613 0.000121 + 4 1 9 0.000231 0.000053 + 5 4 6 0.000060 0.000015 + 6 4 6 0.000038 0.000010 + 7 6 4 0.000022 0.000006 + 8 6 4 0.000010 0.000003 + 9 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) = 0.7244 + Total energy for state 1: -154.60852651 au + : 0.0243 + S( 1) --> S( 1) amplitude = -0.6934 alpha + S( 2) --> S( 2) amplitude = 0.6934 alpha + + Excited state 2: excitation energy (eV) = 0.7530 + Total energy for state 2: -154.60747521 au + : 2.0074 + S( 1) --> S( 1) amplitude = 0.6966 alpha + S( 2) --> S( 2) amplitude = 0.6966 alpha + + Excited state 3: excitation energy (eV) = 1.3007 + Total energy for state 3: -154.58734754 au + : 0.0113 + S( 1) --> S( 2) amplitude = 0.6985 alpha + S( 2) --> S( 1) amplitude = 0.6985 alpha + + Excited state 4: excitation energy (eV) = 1.3888 + Total energy for state 4: -154.58410907 au + : 0.0092 + S( 1) --> S( 2) amplitude = -0.6988 alpha + S( 2) --> S( 1) amplitude = 0.6988 alpha + + Excited state 5: excitation energy (eV) = 4.9448 + Total energy for state 5: -154.45342998 au + : 1.0099 + S( 2) --> V( 1) amplitude = 0.9406 alpha + S( 2) --> V( 16) amplitude = 0.3006 alpha + + Excited state 6: excitation energy (eV) = 4.9448 + Total energy for state 6: -154.45342998 au + : 1.0099 + S( 1) --> V( 1) amplitude = 0.9406 alpha + S( 1) --> V( 16) amplitude = 0.3006 alpha + + Excited state 7: excitation energy (eV) = 5.2904 + Total energy for state 7: -154.44073076 au + : 1.0155 + S( 1) --> V( 2) amplitude = -0.6383 alpha + S( 1) --> V( 7) amplitude = -0.2490 alpha + S( 2) --> V( 3) amplitude = 0.6383 alpha + S( 2) --> V( 8) amplitude = 0.2490 alpha + + Excited state 8: excitation energy (eV) = 5.3791 + Total energy for state 8: -154.43746996 au + : 1.0093 + S( 1) --> V( 2) amplitude = 0.6473 alpha + S( 1) --> V( 7) amplitude = 0.2263 alpha + S( 2) --> V( 3) amplitude = 0.6473 alpha + S( 2) --> V( 8) amplitude = 0.2263 alpha + + Excited state 9: excitation energy (eV) = 5.4457 + Total energy for state 9: -154.43502264 au + : 1.0094 + S( 1) --> V( 3) amplitude = 0.6358 alpha + S( 1) --> V( 8) amplitude = 0.2781 alpha + S( 2) --> V( 2) amplitude = -0.6358 alpha + S( 2) --> V( 7) amplitude = -0.2781 alpha + + Excited state 10: excitation energy (eV) = 5.5325 + Total energy for state 10: -154.43183130 au + : 1.0054 + S( 1) --> V( 3) amplitude = 0.6457 alpha + S( 1) --> V( 8) amplitude = 0.2555 alpha + S( 2) --> V( 2) amplitude = 0.6457 alpha + S( 2) --> V( 7) amplitude = 0.2555 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 46.39s + System time 0.00s + Wall time 47.93s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.301 -10.301 -10.301 -10.300 -1.028 -0.781 -0.781 -0.641 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.637 -0.510 -0.506 -0.469 -0.469 -0.278 -0.278 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.038 0.045 0.045 0.060 0.108 0.115 0.120 0.128 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 Eu + 0.128 0.131 0.140 0.140 0.153 0.163 0.163 0.167 + 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.192 0.194 0.247 0.247 0.277 0.287 0.287 0.317 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.341 0.359 0.380 0.380 0.382 0.393 0.429 0.429 + 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 3 Eg 3 Eg + 0.433 0.438 0.486 0.497 0.507 0.507 0.553 0.553 + 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu + 0.569 0.578 0.578 0.585 0.597 0.616 0.616 0.644 + 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u + 0.682 0.688 0.706 0.706 0.724 0.796 0.796 0.802 + 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g + 0.803 0.823 0.942 0.942 0.954 0.957 0.957 0.967 + 1 A1u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g + 1.016 1.016 1.083 1.190 1.220 1.245 1.285 1.299 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.343 1.387 1.387 1.436 1.496 1.504 1.504 1.581 + 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g + 1.595 1.597 1.597 1.617 1.709 1.709 1.718 1.718 + 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.774 1.871 1.890 1.890 1.983 2.050 2.083 2.113 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.113 2.127 2.152 2.152 2.196 2.444 2.526 2.545 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.545 2.560 2.643 2.643 2.825 3.266 3.446 3.446 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.205 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.295 -10.295 -10.295 -10.295 -1.005 -0.753 -0.753 -0.632 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.623 -0.494 -0.460 -0.460 -0.422 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.009 0.009 0.040 0.047 0.047 0.061 0.114 0.122 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.130 0.130 0.133 0.151 0.154 0.154 0.156 0.165 + 5 Eu 5 Eu 5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu + 0.165 0.168 0.195 0.244 0.250 0.250 0.281 0.298 + 6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.298 0.323 0.348 0.365 0.384 0.384 0.386 0.394 + 8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g + 0.435 0.435 0.438 0.453 0.499 0.500 0.516 0.516 + 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu + 0.556 0.556 0.575 0.587 0.587 0.587 0.612 0.621 + 11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu + 0.621 0.652 0.683 0.689 0.709 0.709 0.751 0.802 + 12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.803 0.806 0.806 0.837 0.945 0.945 0.958 0.975 + 9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg + 0.975 0.981 1.019 1.019 1.090 1.192 1.221 1.253 + 6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.296 1.325 1.358 1.389 1.389 1.443 1.499 1.513 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.513 1.595 1.596 1.614 1.614 1.621 1.727 1.727 + 17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu + 1.738 1.738 1.787 1.881 1.894 1.894 1.983 2.072 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.113 2.116 2.116 2.144 2.168 2.168 2.201 2.448 + 2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.546 2.551 2.551 2.564 2.654 2.654 2.830 3.277 + 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.457 3.457 4.215 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.391175 0.549714 + 2 C 0.391175 0.549714 + 3 C 0.391175 0.549714 + 4 C 0.391175 0.549714 + 5 H -0.391175 -0.049714 + 6 H -0.391175 -0.049714 + 7 H -0.391175 -0.049714 + 8 H -0.391175 -0.049714 + -------------------------------------------------------- + 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 -21.8397 XY -0.0000 YY -21.8397 + XZ -0.0000 YZ -0.0000 ZZ -27.2924 + 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 -110.7746 XXXY 0.0000 XXYY -46.4165 + XYYY 0.0000 YYYY -110.7746 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.6379 XYZZ 0.0000 YYZZ -30.6379 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.8347 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:26:312021WedApr1413:26:312021\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: 110.96s(wall), 108.29s(cpu) + Wed Apr 14 13:26:31 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/q_chem new file mode 100644 index 0000000..eea8925 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-wB97X-V +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_wB97X-V_avdz.inp CBD_sf_td_wB97X-V_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/slurm-1160560.out b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/slurm-1160560.out new file mode 100644 index 0000000..58ac879 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/slurm-1160560.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/wB97X-V/AVDZ +input file: CBD_sf_td_wB97X-V_avdz.inp +output file: CBD_sf_td_wB97X-V_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: qchem37439 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem37439 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem37439 +workdir0: /mnt/beegfs/tmpdir/qchem37439 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37439/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem37439.0 -- /mnt/beegfs/tmpdir/qchem37439.-1 +rm -rf /mnt/beegfs/tmpdir/qchem37439 diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.inp b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.inp new file mode 100644 index 0000000..7627bd5 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-wB97X-V +$end + +$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 = wB97X-V +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/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.log b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.log new file mode 100644 index 0000000..e85f5f6 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.log @@ -0,0 +1,641 @@ + +Running Job 1 of 1 CBD_sf_td_wB97X-V_avqz.inp +qchem CBD_sf_td_wB97X-V_avqz.inp_37865.0 /mnt/beegfs/tmpdir/qchem37865/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avqz.inp_37865.0 /mnt/beegfs/tmpdir/qchem37865/ + 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 Wed Apr 14 13:26:44 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem37865// + 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-wB97X-V +$end + +$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 = wB97X-V +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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.8512543361 6.61e-03 + 2 -154.6527793317 4.38e-04 + 3 -154.6710584397 2.67e-04 + 4 -154.6795329304 4.00e-05 + 5 -154.6797981343 4.53e-06 + 6 -154.6798039407 1.47e-06 + 7 -154.6798047268 4.07e-07 + 8 -154.6798047908 7.34e-08 + 9 -154.6798047951 1.02e-08 + 10 -154.6798047950 1.85e-09 + 11 -154.6798047939 3.35e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1218.03s wall 1232.00s + = 2.005218663 + SCF energy in the final basis set = -154.6798047939 + Total energy in the final basis set = -154.6798047939 + + 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 0.003264 0.000525 + 2 0 10 0.001124 0.000177 + 3 0 10 0.000362 0.000070 + 4 2 8 0.000156 0.000032 + 5 4 6 0.000054 0.000014 + 6 4 6 0.000028 0.000008 + 7 6 4 0.000017 0.000004 + 8 6 4 0.000009 0.000002 + 9 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) = 0.7455 + Total energy for state 1: -154.65240885 au + : 0.0248 + S( 1) --> S( 1) amplitude = 0.6912 alpha + S( 2) --> S( 2) amplitude = 0.6912 alpha + + Excited state 2: excitation energy (eV) = 0.7720 + Total energy for state 2: -154.65143293 au + : 2.0082 + S( 1) --> S( 1) amplitude = 0.6944 alpha + S( 2) --> S( 2) amplitude = -0.6944 alpha + + Excited state 3: excitation energy (eV) = 1.3175 + Total energy for state 3: -154.63138701 au + : 0.0120 + S( 1) --> S( 2) amplitude = 0.6964 alpha + S( 2) --> S( 1) amplitude = -0.6964 alpha + + Excited state 4: excitation energy (eV) = 1.4076 + Total energy for state 4: -154.62807503 au + : 0.0097 + S( 1) --> S( 2) amplitude = 0.6967 alpha + S( 2) --> S( 1) amplitude = 0.6967 alpha + + Excited state 5: excitation energy (eV) = 4.9305 + Total energy for state 5: -154.49861181 au + : 1.0100 + S( 2) --> V( 1) amplitude = 0.8879 alpha + S( 2) --> V( 9) amplitude = -0.1921 alpha + S( 2) --> V( 13) amplitude = -0.3873 alpha + + Excited state 6: excitation energy (eV) = 4.9305 + Total energy for state 6: -154.49861181 au + : 1.0100 + S( 1) --> V( 1) amplitude = 0.8879 alpha + S( 1) --> V( 9) amplitude = -0.1921 alpha + S( 1) --> V( 13) amplitude = -0.3873 alpha + + Excited state 7: excitation energy (eV) = 5.2752 + Total energy for state 7: -154.48594392 au + : 1.0153 + S( 1) --> V( 2) amplitude = -0.5868 alpha + S( 1) --> V( 7) amplitude = 0.3428 alpha + S( 2) --> V( 3) amplitude = 0.5868 alpha + S( 2) --> V( 8) amplitude = 0.3428 alpha + + Excited state 8: excitation energy (eV) = 5.3599 + Total energy for state 8: -154.48283298 au + : 1.0094 + S( 1) --> V( 2) amplitude = 0.5993 alpha + S( 1) --> V( 7) amplitude = -0.3235 alpha + S( 2) --> V( 3) amplitude = 0.5993 alpha + S( 2) --> V( 8) amplitude = 0.3235 alpha + + Excited state 9: excitation energy (eV) = 5.4207 + Total energy for state 9: -154.48059824 au + : 1.0096 + S( 1) --> V( 3) amplitude = 0.5901 alpha + S( 1) --> V( 8) amplitude = 0.3516 alpha + S( 2) --> V( 2) amplitude = -0.5901 alpha + S( 2) --> V( 7) amplitude = 0.3516 alpha + + Excited state 10: excitation energy (eV) = 5.5029 + Total energy for state 10: -154.47757620 au + : 1.0058 + S( 1) --> V( 3) amplitude = 0.6036 alpha + S( 1) --> V( 8) amplitude = 0.3321 alpha + S( 2) --> V( 2) amplitude = 0.6036 alpha + S( 2) --> V( 7) amplitude = -0.3321 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 13092.84s + System time 0.00s + Wall time 13101.44s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.288 -10.288 -10.288 -10.287 -1.025 -0.779 -0.779 -0.641 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.637 -0.511 -0.506 -0.469 -0.469 -0.278 -0.278 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.028 0.033 0.033 0.045 0.076 0.086 0.095 0.095 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 2 Eg 2 Eg + 0.095 0.095 0.096 0.104 0.116 0.116 0.120 0.120 + 5 Eu 5 Eu 5 A1g 1 B2u 6 A1g 4 B1g 6 Eu 6 Eu + 0.143 0.144 0.194 0.194 0.207 0.213 0.213 0.223 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u + 0.231 0.233 0.256 0.262 0.266 0.266 0.266 0.266 + 5 B1g 3 B2g 8 A1g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu + 0.266 0.299 0.299 0.308 0.310 0.317 0.337 0.348 + 1 B1u 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 4 A2u 10 Eu + 0.348 0.354 0.368 0.368 0.368 0.390 0.390 0.391 + 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2u + 0.401 0.410 0.411 0.411 0.415 0.415 0.439 0.463 + 7 B1g 1 A1u 5 Eg 5 Eg 13 Eu 13 Eu 3 A2g 5 A2u + 0.463 0.478 0.478 0.479 0.483 0.503 0.521 0.537 + 8 B1g 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g 5 B2g 15 Eu + 0.537 0.555 0.567 0.567 0.621 0.625 0.627 0.639 + 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu + 0.639 0.649 0.649 0.651 0.661 0.675 0.708 0.718 + 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu + 0.718 0.726 0.726 0.745 0.763 0.771 0.773 0.773 + 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu + 0.786 0.816 0.816 0.822 0.822 0.826 0.833 0.861 + 15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u + 0.890 0.890 0.913 0.913 0.943 0.945 0.945 0.954 + 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu 21 Eu 10 Eg + 0.954 0.967 1.000 1.002 1.010 1.035 1.035 1.076 + 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu 22 Eu 8 B2g + 1.085 1.086 1.096 1.100 1.119 1.119 1.124 1.124 + 7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu + 1.132 1.132 1.184 1.187 1.208 1.213 1.217 1.237 + 24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 15 B1g 8 B2u 10 A2u + 1.245 1.245 1.269 1.269 1.299 1.305 1.326 1.338 + 25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg + 1.338 1.344 1.395 1.426 1.426 1.461 1.461 1.476 + 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg + 1.476 1.527 1.554 1.562 1.577 1.582 1.582 1.600 + 14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g + 1.610 1.656 1.656 1.662 1.685 1.729 1.752 1.760 + 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u + 1.773 1.776 1.776 1.778 1.778 1.780 1.826 1.826 + 19 B1g 30 Eu 30 Eu 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg + 1.837 1.853 1.953 1.953 1.960 1.960 1.972 1.984 + 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg + 1.984 2.007 2.009 2.015 2.018 2.025 2.025 2.036 + 17 Eg 11 B2u 12 B2g 6 B1u 13 A2u 33 Eu 33 Eu 24 A1g + 2.039 2.060 2.061 2.063 2.086 2.111 2.134 2.142 + 20 B1g 5 A1u 11 A2g 25 A1g 21 B1g 14 A2u 13 B2g 18 Eg + 2.142 2.186 2.193 2.193 2.205 2.217 2.217 2.243 + 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 34 Eu 35 Eu + 2.243 2.261 2.296 2.302 2.302 2.331 2.334 2.334 + 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g 20 Eg 20 Eg + 2.343 2.351 2.351 2.362 2.362 2.367 2.387 2.428 + 26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u 13 B2u 38 Eu + 2.428 2.467 2.467 2.469 2.517 2.528 2.541 2.549 + 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu + 2.549 2.578 2.614 2.614 2.653 2.660 2.667 2.667 + 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg + 2.682 2.692 2.733 2.733 2.734 2.752 2.772 2.775 + 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g + 2.785 2.821 2.953 2.957 2.960 2.972 2.990 2.990 + 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu + 3.006 3.006 3.009 3.066 3.077 3.126 3.126 3.146 + 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g + 3.179 3.179 3.343 3.343 3.344 3.362 3.362 3.368 + 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g + 3.433 3.472 3.499 3.499 3.528 3.540 3.540 3.593 + 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu + 3.593 3.624 3.624 3.665 3.665 3.674 3.770 3.781 + 47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u + 3.806 3.806 3.829 3.848 3.888 3.888 3.901 3.901 + 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu + 3.904 3.951 4.008 4.092 4.103 4.103 4.154 4.154 + 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg + 4.173 4.218 4.220 4.257 4.257 4.302 4.360 4.360 + 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u + 4.450 4.450 4.478 4.496 4.507 4.556 4.556 4.687 + 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu + 4.687 4.703 4.840 4.876 4.876 4.890 5.037 5.058 + 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g + 5.170 5.170 5.274 5.362 5.420 5.431 5.519 5.528 + 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g + 5.645 5.669 5.695 5.820 5.820 5.841 5.841 5.878 + 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg + 5.878 5.929 5.983 6.067 6.090 6.097 6.132 6.132 + 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 57 Eu 57 Eu + 6.138 6.138 6.146 6.206 6.206 6.221 6.247 6.247 + 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg + 6.309 6.314 6.329 6.390 6.390 6.392 6.438 6.461 + 35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g + 6.470 6.478 6.478 6.502 6.502 6.514 6.514 6.598 + 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g + 6.620 6.645 6.658 6.658 6.702 6.757 6.757 6.782 + 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g + 6.812 6.827 6.829 6.829 6.895 6.911 6.911 7.010 + 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u + 7.024 7.030 7.030 7.076 7.121 7.121 7.217 7.254 + 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg + 7.254 7.259 7.266 7.277 7.409 7.409 7.529 7.529 + 39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu + 7.555 7.611 7.626 7.626 7.674 7.674 7.744 7.789 + 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g + 7.843 7.870 7.870 7.984 8.008 8.008 8.016 8.088 + 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg + 8.088 8.106 8.292 8.316 8.353 8.392 8.432 8.432 + 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg + 8.484 8.484 8.539 8.542 8.625 8.645 8.645 8.696 + 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 42 B1g + 8.703 8.728 8.797 8.797 8.935 8.935 9.001 9.032 + 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g + 9.152 9.184 9.251 9.251 9.258 9.258 9.261 9.277 + 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u + 9.381 9.389 9.389 9.465 9.540 9.540 9.697 9.735 + 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g + 9.854 9.871 9.877 9.904 9.904 9.926 9.943 10.201 + 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu + 10.201 10.339 10.339 10.460 10.460 10.523 10.593 10.744 + 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g + 10.883 11.019 11.019 11.266 11.359 11.485 11.485 12.344 + 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g + 12.458 13.047 13.047 13.921 25.110 25.271 25.298 25.298 + 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.282 -10.282 -10.282 -10.282 -1.002 -0.752 -0.752 -0.632 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.622 -0.494 -0.460 -0.460 -0.422 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.009 0.009 0.030 0.034 0.034 0.046 0.081 0.088 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.097 0.097 0.099 0.103 0.103 0.117 0.118 0.118 + 5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 1 B2u 6 A1g 4 B1g + 0.121 0.121 0.145 0.197 0.197 0.204 0.210 0.218 + 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu + 0.218 0.227 0.234 0.235 0.257 0.266 0.268 0.268 + 8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 6 B1g 9 Eu 9 Eu + 0.270 0.276 0.276 0.302 0.302 0.309 0.312 0.338 + 1 B1u 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u + 0.342 0.353 0.353 0.356 0.368 0.375 0.375 0.393 + 4 A2u 10 Eu 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu + 0.393 0.396 0.411 0.413 0.414 0.414 0.418 0.418 + 12 Eu 4 B2u 7 B1g 1 A1u 5 Eg 5 Eg 13 Eu 13 Eu + 0.446 0.465 0.470 0.481 0.481 0.482 0.488 0.504 + 3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g + 0.522 0.543 0.543 0.557 0.578 0.578 0.627 0.640 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u + 0.643 0.645 0.645 0.653 0.653 0.660 0.663 0.680 + 2 B1u 16 Eu 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g + 0.710 0.718 0.718 0.728 0.728 0.748 0.761 0.778 + 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu + 0.778 0.780 0.787 0.817 0.817 0.823 0.826 0.828 + 18 Eu 7 A2u 15 A1g 19 Eu 19 Eu 3 B1u 7 B2g 12 B1g + 0.833 0.862 0.891 0.891 0.920 0.920 0.944 0.944 + 6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu + 0.947 0.953 0.953 0.969 1.000 1.009 1.012 1.034 + 8 A2u 10 Eg 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu + 1.034 1.079 1.088 1.089 1.099 1.102 1.127 1.127 + 22 Eu 8 B2g 7 A2g 17 A1g 3 A1u 7 B2u 23 Eu 23 Eu + 1.134 1.134 1.135 1.135 1.190 1.192 1.210 1.213 + 11 Eg 11 Eg 24 Eu 24 Eu 18 A1g 4 B1u 9 A2u 15 B1g + 1.221 1.248 1.248 1.248 1.270 1.270 1.305 1.307 + 8 B2u 25 Eu 25 Eu 10 A2u 12 Eg 12 Eg 9 B2g 19 A1g + 1.323 1.346 1.346 1.347 1.395 1.430 1.430 1.462 + 8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu + 1.462 1.479 1.479 1.533 1.555 1.574 1.582 1.582 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu + 1.587 1.602 1.612 1.657 1.657 1.666 1.685 1.729 + 4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g + 1.758 1.766 1.774 1.776 1.776 1.781 1.785 1.785 + 5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu + 1.828 1.828 1.843 1.860 1.960 1.960 1.962 1.962 + 15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg + 1.975 1.988 1.988 2.013 2.018 2.019 2.021 2.027 + 23 A1g 17 Eg 17 Eg 12 B2g 11 B2u 13 A2u 6 B1u 33 Eu + 2.027 2.042 2.043 2.059 2.065 2.066 2.089 2.125 + 33 Eu 20 B1g 24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u + 2.135 2.147 2.147 2.186 2.209 2.209 2.210 2.226 + 13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu + 2.226 2.250 2.250 2.272 2.302 2.302 2.307 2.335 + 34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g + 2.349 2.351 2.351 2.362 2.362 2.366 2.366 2.374 + 26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u + 2.407 2.433 2.433 2.472 2.472 2.475 2.528 2.543 + 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g + 2.554 2.558 2.558 2.584 2.621 2.621 2.664 2.664 + 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u + 2.675 2.675 2.688 2.697 2.741 2.741 2.744 2.763 + 23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u + 2.774 2.783 2.788 2.823 2.960 2.960 2.962 2.977 + 24 B1g 28 A1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g + 2.995 2.995 3.011 3.011 3.017 3.071 3.090 3.132 + 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg + 3.132 3.151 3.188 3.188 3.354 3.354 3.359 3.368 + 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu + 3.368 3.377 3.447 3.477 3.504 3.504 3.535 3.558 + 45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg + 3.558 3.604 3.604 3.641 3.641 3.669 3.674 3.685 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.778 3.789 3.810 3.810 3.836 3.851 3.896 3.896 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.908 3.908 3.915 3.974 4.016 4.102 4.117 4.117 + 50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.162 4.162 4.181 4.225 4.239 4.262 4.262 4.314 + 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.369 4.373 4.462 4.462 4.484 4.511 4.513 4.559 + 10 A1u 34 A1g 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu + 4.559 4.692 4.692 4.706 4.850 4.889 4.889 4.908 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 5.039 5.064 5.177 5.177 5.281 5.367 5.435 5.450 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.530 5.548 5.657 5.684 5.719 5.841 5.841 5.861 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 5.861 5.897 5.897 5.944 6.008 6.084 6.114 6.118 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g + 6.142 6.142 6.165 6.165 6.171 6.225 6.225 6.227 + 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g + 6.273 6.273 6.327 6.334 6.358 6.413 6.415 6.415 + 34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 24 B2g 59 Eu 59 Eu + 6.454 6.476 6.482 6.492 6.492 6.514 6.514 6.529 + 21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.529 6.617 6.624 6.672 6.672 6.672 6.722 6.765 + 36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg + 6.765 6.789 6.819 6.834 6.841 6.841 6.912 6.929 + 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu + 6.929 7.025 7.043 7.050 7.050 7.093 7.138 7.138 + 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.238 7.267 7.280 7.280 7.295 7.303 7.434 7.434 + 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg + 7.538 7.538 7.573 7.632 7.634 7.634 7.686 7.691 + 65 Eu 65 Eu 25 B2u 13 A1u 66 Eu 66 Eu 39 B1g 24 A2g + 7.747 7.795 7.861 7.873 7.873 8.005 8.013 8.013 + 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu + 8.029 8.107 8.107 8.120 8.294 8.319 8.354 8.395 + 15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g + 8.435 8.435 8.489 8.489 8.544 8.550 8.651 8.664 + 42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg + 8.664 8.708 8.710 8.731 8.801 8.801 8.937 8.937 + 43 Eg 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 9.001 9.033 9.155 9.188 9.255 9.255 9.259 9.259 + 16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg + 9.262 9.285 9.384 9.391 9.391 9.478 9.542 9.542 + 27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.698 9.739 9.857 9.877 9.888 9.910 9.910 9.926 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g + 9.949 10.202 10.202 10.350 10.350 10.461 10.461 10.526 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.594 10.746 10.884 11.022 11.022 11.279 11.363 11.488 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.488 12.347 12.458 13.048 13.048 13.923 25.118 25.281 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 25.307 25.307 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.672405 0.513241 + 2 C -0.672405 0.513241 + 3 C -0.672405 0.513241 + 4 C -0.672405 0.513241 + 5 H 0.672405 -0.013241 + 6 H 0.672405 -0.013241 + 7 H 0.672405 -0.013241 + 8 H 0.672405 -0.013241 + -------------------------------------------------------- + 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 -21.7866 XY 0.0000 YY -21.7866 + XZ -0.0000 YZ -0.0000 ZZ -27.2132 + 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 -110.2845 XXXY 0.0000 XXYY -45.8681 + XYYY 0.0000 YYYY -110.2845 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -30.6223 XYZZ -0.0000 YYZZ -30.6223 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.2609 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1417:25:442021WedApr1417:25:442021\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: 14339.92s(wall), 14316.64s(cpu) + Wed Apr 14 17:25:44 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/q_chem new file mode 100644 index 0000000..c7653a4 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-wB97X-V +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_wB97X-V_avqz.inp CBD_sf_td_wB97X-V_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/slurm-1160562.out b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/slurm-1160562.out new file mode 100644 index 0000000..17bf645 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/slurm-1160562.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/wB97X-V/AVQZ +input file: CBD_sf_td_wB97X-V_avqz.inp +output file: CBD_sf_td_wB97X-V_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: qchem37865 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem37865 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem37865 +workdir0: /mnt/beegfs/tmpdir/qchem37865 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37865/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem37865.0 -- /mnt/beegfs/tmpdir/qchem37865.-1 +rm -rf /mnt/beegfs/tmpdir/qchem37865 diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.inp b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.inp new file mode 100644 index 0000000..7f2f08f --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-wB97X-V +$end + +$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 = wB97X-V +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/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.log b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.log new file mode 100644 index 0000000..9a6371e --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.log @@ -0,0 +1,537 @@ + +Running Job 1 of 1 CBD_sf_td_wB97X-V_avtz.inp +qchem CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/ + 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 Wed Apr 14 13:25:47 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem37667// + 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-wB97X-V +$end + +$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 = wB97X-V +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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.8465020122 1.20e-02 + 2 -154.6427020420 7.86e-04 + 3 -154.6608618621 4.80e-04 + 4 -154.6692404816 6.96e-05 + 5 -154.6694945417 7.81e-06 + 6 -154.6694999750 2.57e-06 + 7 -154.6695007214 6.97e-07 + 8 -154.6695007758 1.24e-07 + 9 -154.6695007753 1.71e-08 + 10 -154.6695007958 3.79e-09 + 11 -154.6695007982 1.24e-09 + 12 -154.6695007847 1.73e-09 + 13 -154.6695007660 6.24e-09 + 14 -154.6695007721 2.41e-09 + 15 -154.6695007839 1.73e-09 + 16 -154.6695007799 1.09e-09 + 17 -154.6695007803 1.67e-09 + 18 -154.6695007794 2.08e-09 + 19 -154.6695007892 1.40e-09 + 20 -154.6695007762 3.38e-09 + 21 -154.6695007927 1.08e-09 + 22 -154.6695007879 2.79e-09 + 23 -154.6695007926 1.23e-09 + 24 -154.6695007942 2.13e-09 + 25 -154.6695007810 1.33e-09 + 26 -154.6695007803 4.28e-09 + 27 -154.6695007806 1.77e-09 + 28 -154.6695007899 8.98e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 396.02s wall 413.00s + = 2.005185329 + SCF energy in the final basis set = -154.6695007899 + Total energy in the final basis set = -154.6695007899 + + 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 0.004505 0.000709 + 2 0 10 0.001457 0.000224 + 3 0 10 0.000466 0.000089 + 4 1 9 0.000209 0.000050 + 5 4 6 0.000067 0.000019 + 6 4 6 0.000036 0.000009 + 7 6 4 0.000019 0.000004 + 8 6 4 0.000009 0.000003 + 9 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) = 0.7431 + Total energy for state 1: -154.64219264 au + : 0.0247 + S( 1) --> S( 1) amplitude = 0.6924 alpha + S( 2) --> S( 2) amplitude = 0.6924 alpha + + Excited state 2: excitation energy (eV) = 0.7696 + Total energy for state 2: -154.64121945 au + : 2.0081 + S( 1) --> S( 1) amplitude = 0.6956 alpha + S( 2) --> S( 2) amplitude = -0.6956 alpha + + Excited state 3: excitation energy (eV) = 1.3148 + Total energy for state 3: -154.62118394 au + : 0.0119 + S( 1) --> S( 2) amplitude = 0.6975 alpha + S( 2) --> S( 1) amplitude = -0.6975 alpha + + Excited state 4: excitation energy (eV) = 1.4049 + Total energy for state 4: -154.61787274 au + : 0.0096 + S( 1) --> S( 2) amplitude = 0.6978 alpha + S( 2) --> S( 1) amplitude = 0.6978 alpha + + Excited state 5: excitation energy (eV) = 4.9348 + Total energy for state 5: -154.48815068 au + : 1.0101 + S( 2) --> V( 1) amplitude = 0.9140 alpha + S( 2) --> V( 14) amplitude = -0.3688 alpha + + Excited state 6: excitation energy (eV) = 4.9348 + Total energy for state 6: -154.48815068 au + : 1.0101 + S( 1) --> V( 1) amplitude = 0.9140 alpha + S( 1) --> V( 14) amplitude = -0.3688 alpha + + Excited state 7: excitation energy (eV) = 5.2822 + Total energy for state 7: -154.47538461 au + : 1.0155 + S( 1) --> V( 2) amplitude = 0.6122 alpha + S( 1) --> V( 7) amplitude = -0.3027 alpha + S( 2) --> V( 3) amplitude = 0.6122 alpha + S( 2) --> V( 8) amplitude = 0.3027 alpha + + Excited state 8: excitation energy (eV) = 5.3683 + Total energy for state 8: -154.47221895 au + : 1.0095 + S( 1) --> V( 2) amplitude = 0.6233 alpha + S( 1) --> V( 7) amplitude = -0.2815 alpha + S( 2) --> V( 3) amplitude = -0.6233 alpha + S( 2) --> V( 8) amplitude = -0.2815 alpha + + Excited state 9: excitation energy (eV) = 5.4313 + Total energy for state 9: -154.46990449 au + : 1.0097 + S( 1) --> V( 3) amplitude = 0.6127 alpha + S( 1) --> V( 8) amplitude = 0.3190 alpha + S( 2) --> V( 2) amplitude = 0.6127 alpha + S( 2) --> V( 7) amplitude = -0.3190 alpha + + Excited state 10: excitation energy (eV) = 5.5152 + Total energy for state 10: -154.46681976 au + : 1.0058 + S( 1) --> V( 3) amplitude = -0.6247 alpha + S( 1) --> V( 8) amplitude = -0.2978 alpha + S( 2) --> V( 2) amplitude = 0.6247 alpha + S( 2) --> V( 7) amplitude = -0.2978 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 888.87s + System time 0.00s + Wall time 893.61s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.291 -10.290 -10.290 -10.290 -1.025 -0.779 -0.779 -0.641 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.637 -0.511 -0.506 -0.469 -0.469 -0.278 -0.278 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.031 0.038 0.038 0.050 0.091 0.101 0.108 0.108 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu + 0.110 0.111 0.115 0.115 0.127 0.134 0.139 0.139 + 1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.161 0.167 0.210 0.210 0.235 0.243 0.243 0.257 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.268 0.285 0.299 0.312 0.312 0.322 0.322 0.323 + 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g + 0.330 0.346 0.372 0.379 0.379 0.382 0.400 0.400 + 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu + 0.419 0.437 0.437 0.457 0.458 0.458 0.470 0.473 + 10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g + 0.482 0.486 0.492 0.492 0.520 0.542 0.552 0.563 + 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg + 0.563 0.579 0.627 0.646 0.646 0.657 0.693 0.701 + 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g + 0.703 0.703 0.721 0.721 0.751 0.800 0.812 0.812 + 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu + 0.828 0.835 0.867 0.885 0.886 0.888 0.888 0.901 + 2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 7 Eg 7 Eg 17 Eu + 0.901 0.933 0.948 0.965 0.974 0.974 0.998 0.998 + 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 1.010 1.055 1.055 1.062 1.076 1.090 1.090 1.127 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 6 B2u 13 B1g + 1.129 1.129 1.139 1.157 1.157 1.198 1.201 1.201 + 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg + 1.227 1.227 1.275 1.276 1.309 1.335 1.364 1.364 + 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu + 1.367 1.370 1.441 1.441 1.452 1.467 1.486 1.506 + 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.506 1.574 1.614 1.623 1.623 1.627 1.695 1.710 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.710 1.738 1.757 1.757 1.771 1.779 1.846 1.863 + 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg + 1.863 1.868 1.868 1.887 1.955 1.955 1.955 1.990 + 13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 18 B1g + 1.997 2.062 2.097 2.097 2.142 2.142 2.228 2.263 + 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u + 2.272 2.275 2.275 2.450 2.474 2.518 2.567 2.708 + 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu + 2.708 2.770 2.771 2.924 2.924 2.926 2.938 3.008 + 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g + 3.020 3.026 3.036 3.072 3.072 3.160 3.186 3.186 + 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.274 3.274 3.311 3.330 3.345 3.363 3.363 3.365 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g + 3.389 3.405 3.405 3.511 3.549 3.549 3.595 3.595 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu + 3.598 3.636 3.702 3.713 3.716 3.716 3.724 3.724 + 24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu + 3.746 3.799 3.799 3.827 3.887 3.894 3.963 3.966 + 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg + 3.966 4.012 4.012 4.088 4.088 4.104 4.137 4.142 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u + 4.255 4.334 4.334 4.356 4.356 4.408 4.423 4.433 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.532 4.532 4.571 4.630 4.755 4.755 4.774 4.835 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g + 4.846 4.849 4.902 4.922 4.922 5.131 5.136 5.246 + 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g + 5.291 5.291 5.414 5.414 5.538 5.633 5.664 5.664 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.734 5.965 6.021 6.021 6.197 6.634 6.634 6.868 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.387 14.285 15.074 16.472 16.472 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.285 -10.285 -10.285 -10.284 -1.003 -0.752 -0.752 -0.632 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.622 -0.494 -0.460 -0.460 -0.422 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.009 0.009 0.034 0.039 0.039 0.051 0.096 0.103 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.110 0.110 0.114 0.126 0.126 0.129 0.133 0.136 + 5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g + 0.141 0.141 0.169 0.213 0.213 0.219 0.239 0.249 + 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu + 0.249 0.262 0.273 0.286 0.304 0.315 0.315 0.325 + 8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g + 0.328 0.328 0.336 0.348 0.374 0.384 0.384 0.399 + 3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u + 0.407 0.407 0.420 0.442 0.442 0.461 0.461 0.467 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g + 0.473 0.480 0.487 0.492 0.495 0.495 0.528 0.543 + 4 B2g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u + 0.555 0.568 0.568 0.582 0.630 0.649 0.649 0.656 + 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g + 0.694 0.706 0.706 0.707 0.729 0.729 0.755 0.813 + 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u + 0.816 0.816 0.844 0.852 0.881 0.889 0.891 0.892 + 16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 13 A1g 7 Eg + 0.892 0.901 0.901 0.936 0.951 0.975 0.982 0.982 + 7 Eg 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg + 1.006 1.006 1.014 1.058 1.058 1.063 1.077 1.093 + 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g + 1.093 1.126 1.131 1.131 1.142 1.170 1.170 1.204 + 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g + 1.204 1.204 1.227 1.227 1.275 1.281 1.314 1.334 + 10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g + 1.366 1.366 1.372 1.377 1.446 1.446 1.456 1.470 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.494 1.526 1.526 1.574 1.624 1.630 1.630 1.635 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.706 1.717 1.717 1.741 1.763 1.763 1.783 1.788 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u + 1.855 1.872 1.872 1.876 1.876 1.894 1.961 1.963 + 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu + 1.963 1.996 1.999 2.070 2.106 2.106 2.147 2.147 + 27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu + 2.241 2.273 2.282 2.282 2.284 2.469 2.481 2.519 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g + 2.591 2.719 2.719 2.778 2.778 2.945 2.951 2.953 + 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg + 2.953 3.022 3.035 3.054 3.056 3.078 3.078 3.171 + 15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g + 3.200 3.200 3.292 3.292 3.318 3.335 3.368 3.370 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g + 3.382 3.382 3.406 3.425 3.425 3.522 3.565 3.565 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.606 3.606 3.609 3.656 3.723 3.723 3.735 3.735 + 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg + 3.740 3.740 3.753 3.810 3.810 3.834 3.899 3.899 + 35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g + 3.984 3.988 3.988 4.016 4.016 4.093 4.093 4.115 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.158 4.166 4.270 4.338 4.338 4.368 4.368 4.415 + 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.436 4.449 4.549 4.549 4.580 4.634 4.760 4.760 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.776 4.840 4.849 4.862 4.921 4.922 4.922 5.141 + 15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g + 5.144 5.245 5.304 5.304 5.420 5.420 5.541 5.639 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.668 5.668 5.738 5.981 6.028 6.028 6.201 6.638 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.638 6.873 7.392 14.294 15.085 16.482 16.482 + 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 -0.549600 0.518765 + 2 C -0.549600 0.518765 + 3 C -0.549600 0.518765 + 4 C -0.549600 0.518765 + 5 H 0.549600 -0.018765 + 6 H 0.549600 -0.018765 + 7 H 0.549600 -0.018765 + 8 H 0.549600 -0.018765 + -------------------------------------------------------- + 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 -21.7897 XY -0.0000 YY -21.7897 + XZ -0.0000 YZ 0.0000 ZZ -27.2455 + 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 -110.3408 XXXY -0.0000 XXYY -45.8687 + XYYY -0.0000 YYYY -110.3408 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.6890 XYZZ 0.0000 YYZZ -30.6890 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4018 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:47:352021WedApr1413:47:352021\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: 1308.00s(wall), 1286.13s(cpu) + Wed Apr 14 13:47:35 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem new file mode 100644 index 0000000..b03190c --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-wB97X-V +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_wB97X-V_avtz.inp CBD_sf_td_wB97X-V_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/slurm-1160561.out b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/slurm-1160561.out new file mode 100644 index 0000000..6f7c774 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/slurm-1160561.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/wB97X-V/AVTZ +input file: CBD_sf_td_wB97X-V_avtz.inp +output file: CBD_sf_td_wB97X-V_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: qchem37667 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem37667 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem37667 +workdir0: /mnt/beegfs/tmpdir/qchem37667 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37667/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem37667.0 -- /mnt/beegfs/tmpdir/qchem37667.-1 +rm -rf /mnt/beegfs/tmpdir/qchem37667