diff --git a/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.log b/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.log new file mode 100644 index 0000000..e0d2d83 --- /dev/null +++ b/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.log @@ -0,0 +1,557 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_cis.inp +qchem cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ + 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 Tue Jan 5 16:08:56 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem3537// + 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-CIS +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ + There are 64 shells and 200 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -37.1114809455 2.35e-02 + 2 -97.8698489975 9.55e-02 + 3 -100.3907586248 9.37e-02 + 4 -100.4400959359 9.37e-02 + 5 -100.3927340204 9.37e-02 + 6 -100.4730917537 9.37e-02 + 7 -100.5980399516 9.36e-02 + 8 -102.1452289669 9.30e-02 + 9 -102.1439632993 9.30e-02 + 10 -101.8449863495 9.31e-02 + 11 -101.8885630655 9.31e-02 + 12 -101.8205917722 9.31e-02 + 13 -100.9973636842 9.33e-02 + 14 -101.8304148024 9.31e-02 + 15 -101.8019778143 9.31e-02 + 16 -101.7940958779 9.31e-02 + 17 -152.7626613591 3.83e-03 + 18 -153.2154709202 1.64e-03 + 19 -153.2849301162 5.67e-04 + 20 -153.3047155703 2.91e-04 + 21 -153.3124238371 9.15e-05 + 22 -153.3139657884 4.92e-05 + 23 -153.3147234605 2.99e-05 + 24 -153.3150675683 1.10e-05 + 25 -153.3151077439 2.94e-06 + 26 -153.3151093774 6.73e-07 + 27 -153.3151094290 1.78e-07 + 28 -153.3151094318 5.68e-08 + 29 -153.3151094320 1.74e-08 + 30 -153.3151094323 4.89e-09 + 31 -153.3151094323 9.92e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 42.55s wall 43.00s + = 2.010537582 + SCF energy in the final basis set = -153.3151094323 + Total energy in the final basis set = -153.3151094323 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.021483 0.001955 + 2 0 20 0.005497 0.001613 + 3 0 20 0.002693 0.001072 + 4 0 20 0.003220 0.002445 + 5 4 16 0.001023 0.000724 + 6 14 6 0.000269 0.000134 + 7 17 3 0.000084 0.000044 + 8 18 2 0.000032 0.000020 + 9 18 2 0.000012 0.000005 + 10 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -9.9412 + Total energy for state 1: -153.68044219 au + : 0.0251 + S( 2) --> S( 1) amplitude = 0.9948 alpha + + Excited state 2: excitation energy (eV) = -4.4011 + Total energy for state 2: -153.47684707 au + : 1.0197 + S( 1) --> S( 1) amplitude = -0.5855 alpha + S( 2) --> S( 2) amplitude = 0.7992 alpha + + Excited state 3: excitation energy (eV) = -3.8203 + Total energy for state 3: -153.45550140 au + : 1.0168 + S( 1) --> S( 1) amplitude = 0.7998 alpha + S( 2) --> S( 2) amplitude = 0.5881 alpha + + Excited state 4: excitation energy (eV) = 0.1073 + Total energy for state 4: -153.31116693 au + : 1.9686 + D( 12) --> S( 1) amplitude = -0.5589 + S( 2) --> V( 3) amplitude = 0.6777 alpha + S( 2) --> V( 6) amplitude = -0.4412 alpha + + Excited state 5: excitation energy (eV) = 0.2273 + Total energy for state 5: -153.30675699 au + : 1.0341 + D( 13) --> S( 1) amplitude = 0.2437 + S( 2) --> V( 5) amplitude = 0.9500 alpha + + Excited state 6: excitation energy (eV) = 0.5920 + Total energy for state 6: -153.29335290 au + : 1.0107 + S( 2) --> V( 1) amplitude = 0.9911 alpha + + Excited state 7: excitation energy (eV) = 0.7026 + Total energy for state 7: -153.28928830 au + : 0.1423 + D( 12) --> S( 1) amplitude = 0.7802 + S( 2) --> V( 3) amplitude = 0.5700 alpha + S( 2) --> V( 6) amplitude = -0.1657 alpha + + Excited state 8: excitation energy (eV) = 0.7588 + Total energy for state 8: -153.28722446 au + : 1.9588 + D( 13) --> V( 5) amplitude = -0.2013 + S( 1) --> S( 2) amplitude = 0.9347 alpha + S( 1) --> V( 15) amplitude = -0.1539 alpha + S( 2) --> V( 2) amplitude = 0.2044 alpha + + Excited state 9: excitation energy (eV) = 1.0167 + Total energy for state 9: -153.27774567 au + : 1.0267 + D( 13) --> S( 1) amplitude = 0.9525 + S( 2) --> V( 5) amplitude = -0.2519 alpha + + Excited state 10: excitation energy (eV) = 1.0890 + Total energy for state 10: -153.27509000 au + : 1.0577 + S( 1) --> S( 2) amplitude = -0.2042 alpha + S( 2) --> V( 2) amplitude = 0.9682 alpha + + Excited state 11: excitation energy (eV) = 1.3326 + Total energy for state 11: -153.26613800 au + : 1.0217 + D( 10) --> S( 1) amplitude = -0.1740 + S( 2) --> V( 4) amplitude = 0.9635 alpha + + Excited state 12: excitation energy (eV) = 2.3080 + Total energy for state 12: -153.23029076 au + : 0.9742 + S( 2) --> V( 3) amplitude = 0.4527 alpha + S( 2) --> V( 6) amplitude = 0.8671 alpha + + Excited state 13: excitation energy (eV) = 2.5170 + Total energy for state 13: -153.22261020 au + : 1.0470 + D( 10) --> S( 1) amplitude = 0.9218 + S( 2) --> V( 4) amplitude = 0.2136 alpha + S( 2) --> V( 11) amplitude = 0.1731 alpha + + Excited state 14: excitation energy (eV) = 3.1125 + Total energy for state 14: -153.20072594 au + : 1.0130 + S( 2) --> V( 7) amplitude = 0.9946 alpha + + Excited state 15: excitation energy (eV) = 3.2634 + Total energy for state 15: -153.19518338 au + : 1.0319 + D( 11) --> S( 1) amplitude = 0.9758 + + Excited state 16: excitation energy (eV) = 3.8387 + Total energy for state 16: -153.17404020 au + : 1.9565 + D( 10) --> S( 1) amplitude = 0.2071 + D( 13) --> S( 2) amplitude = -0.6196 + S( 1) --> V( 5) amplitude = 0.7069 alpha + S( 1) --> V( 19) amplitude = 0.1904 alpha + + Excited state 17: excitation energy (eV) = 4.1529 + Total energy for state 17: -153.16249438 au + : 1.0117 + S( 2) --> V( 8) amplitude = 0.9822 alpha + + Excited state 18: excitation energy (eV) = 5.0065 + Total energy for state 18: -153.13112358 au + : 1.0151 + S( 2) --> V( 9) amplitude = 0.9897 alpha + + Excited state 19: excitation energy (eV) = 5.5590 + Total energy for state 19: -153.11081920 au + : 1.0160 + S( 2) --> V( 10) amplitude = 0.9964 alpha + + Excited state 20: excitation energy (eV) = 6.4399 + Total energy for state 20: -153.07844714 au + : 1.0219 + D( 9) --> S( 1) amplitude = -0.1691 + D( 10) --> S( 1) amplitude = -0.1973 + S( 2) --> V( 11) amplitude = 0.9396 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 104.52s + System time 0.00s + Wall time 111.52s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.299 -11.298 -11.297 -11.297 -1.246 -0.965 -0.915 -0.763 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.760 -0.623 -0.613 -0.545 -0.531 -0.322 -0.044 + 3 Ag 4 Ag 3 B3u 3 B2u 1 B1u 1 B2g 4 B3u + -- Virtual -- + 0.035 0.130 0.153 0.161 0.203 0.205 0.274 0.282 + 1 B3g 5 Ag 3 B1g 4 B2u 5 B3u 1 Au 6 Ag 5 B2u + 0.327 0.352 0.366 0.412 0.436 0.460 0.470 0.475 + 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 8 Ag 2 B3g + 0.481 0.516 0.558 0.561 0.581 0.593 0.594 0.660 + 6 B2u 7 B3u 9 Ag 2 Au 8 B3u 6 B1g 7 B2u 8 B2u + 0.669 0.677 0.777 0.795 0.846 0.858 0.883 0.908 + 7 B1g 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.010 1.024 1.046 1.067 1.092 1.143 1.146 1.155 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 4 B2g 10 B3u + 1.173 1.197 1.237 1.257 1.276 1.318 1.349 1.374 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.425 1.454 1.472 1.485 1.489 1.493 1.497 1.576 + 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u 13 B2u 12 B1g + 1.636 1.717 1.776 1.777 1.831 1.835 1.917 2.018 + 5 Au 13 B1g 14 B3u 15 Ag 14 B1g 6 B1u 14 B2u 6 B2g + 2.044 2.103 2.196 2.324 2.375 2.555 2.559 2.582 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.588 2.648 2.661 2.683 2.727 2.773 2.783 2.822 + 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u + 2.887 2.899 2.958 2.985 2.988 2.990 3.151 3.169 + 7 B3g 7 B2g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag + 3.170 3.199 3.225 3.233 3.240 3.250 3.289 3.337 + 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 9 B2g 20 B3u + 3.348 3.360 3.394 3.415 3.426 3.430 3.441 3.463 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B3g 10 B2g + 3.521 3.559 3.589 3.607 3.649 3.676 3.739 3.740 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 9 Au + 3.746 3.755 3.810 3.836 3.845 3.867 3.877 3.882 + 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.887 3.966 4.028 4.066 4.083 4.093 4.134 4.181 + 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g 14 B1u 25 B3u + 4.197 4.237 4.240 4.251 4.258 4.288 4.295 4.447 + 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.460 4.463 4.575 4.618 4.642 4.713 4.715 4.736 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.857 4.983 4.986 4.990 5.088 5.116 5.138 5.153 + 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u 28 B3u 30 Ag + 5.185 5.210 5.277 5.330 5.360 5.398 5.404 5.494 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.515 5.585 5.984 6.006 6.014 6.047 6.381 6.505 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.623 6.640 7.100 7.282 7.963 8.017 8.100 8.545 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.682 8.750 8.823 9.831 10.017 11.906 15.224 20.243 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.617 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.287 -11.287 -11.285 -11.285 -1.175 -0.937 -0.824 -0.705 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.702 -0.578 -0.514 -0.513 -0.311 + 2 B1g 3 B3u 4 Ag 1 B1u 1 B2g + -- Virtual -- + -0.134 0.054 0.160 0.172 0.172 0.180 0.215 0.265 + 3 B2u 1 B3g 5 Ag 4 B2u 4 B3u 3 B1g 1 Au 5 B3u + 0.285 0.310 0.357 0.373 0.417 0.443 0.447 0.482 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.488 0.491 0.506 0.556 0.571 0.574 0.601 0.602 + 2 B3g 6 B2u 8 Ag 7 B3u 2 Au 9 Ag 8 B3u 6 B1g + 0.614 0.690 0.693 0.714 0.788 0.807 0.863 0.878 + 7 B2u 3 B1u 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g + 0.890 0.930 1.037 1.053 1.058 1.079 1.112 1.154 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.164 1.169 1.180 1.203 1.261 1.273 1.300 1.339 + 4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.368 1.386 1.433 1.476 1.487 1.491 1.505 1.508 + 10 B1g 12 B2u 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u + 1.511 1.593 1.645 1.727 1.790 1.792 1.841 1.846 + 13 B2u 12 B1g 5 Au 13 B1g 14 B3u 15 Ag 6 B1u 14 B1g + 1.938 2.024 2.055 2.108 2.214 2.342 2.384 2.569 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.591 2.595 2.597 2.653 2.667 2.705 2.755 2.782 + 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u + 2.794 2.841 2.902 2.915 2.986 2.998 3.000 3.001 + 17 B3u 17 B2u 7 B2g 7 B3g 18 B2u 16 B1g 20 Ag 18 B3u + 3.164 3.184 3.189 3.221 3.233 3.251 3.255 3.264 + 19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.308 3.342 3.356 3.370 3.414 3.431 3.440 3.450 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.459 3.470 3.533 3.572 3.596 3.619 3.665 3.690 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.748 3.760 3.761 3.775 3.815 3.846 3.857 3.876 + 9 Au 11 B2g 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.885 3.894 3.902 3.976 4.038 4.071 4.101 4.106 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g + 4.142 4.192 4.202 4.248 4.249 4.264 4.267 4.294 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g + 4.302 4.458 4.470 4.473 4.590 4.625 4.652 4.724 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.733 4.745 4.863 4.991 4.992 4.998 5.096 5.127 + 27 B3u 25 B1g 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u + 5.145 5.161 5.201 5.218 5.284 5.341 5.367 5.401 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.413 5.505 5.525 5.597 5.996 6.013 6.027 6.057 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.386 6.515 6.635 6.647 7.108 7.293 7.971 8.026 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.109 8.553 8.687 8.758 8.832 9.840 10.022 11.910 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.230 20.248 30.623 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.137594 0.275226 + 2 C -0.137594 0.275226 + 3 C -0.137594 0.275226 + 4 C -0.137594 0.275226 + 5 H 0.137594 0.224774 + 6 H 0.137594 0.224774 + 7 H 0.137594 0.224774 + 8 H 0.137594 0.224774 + -------------------------------------------------------- + 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 -33.0620 XY 0.0000 YY -21.0267 + XZ -0.0000 YZ 0.0000 ZZ -28.2035 + 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 -245.7846 XXXY 0.0000 XXYY -49.1181 + XYYY 0.0000 YYYY -122.7122 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -44.2362 XYZZ 0.0000 YYZZ -27.8600 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9493 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\44(3)\emonino\TueJan516:11:312021TueJan516:11:312021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.315109\\@ + + Total job time: 155.09s(wall), 147.35s(cpu) + Tue Jan 5 16:11:31 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.log b/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.log new file mode 100644 index 0000000..71a7b0c --- /dev/null +++ b/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.log @@ -0,0 +1,604 @@ + +Running Job 1 of 1 cbutadiene_square_sf_cis.inp +qchem cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Dec 21 08:16:21 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem38378// + 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-CIS +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 -0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ + There are 64 shells and 200 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) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-12 yielded 2054 shell pairs + There are 20304 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + 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 10.376820 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -36.8510743982 3.57e-02 + 2 -22.4446115747 8.94e-02 + 3 -35538.5187241025 3.90e+02 + 4 -35204.7072000789 3.83e+02 + 5 -35129.3249355195 3.81e+02 + 6 -34207.2588958865 3.74e+02 + 7 -34317.3194266542 3.71e+02 + 8 -34090.3077798980 3.71e+02 + 9 -30554.5184474533 3.44e+02 + 10 -30191.4492174965 3.43e+02 + 11 -29419.6705915995 3.34e+02 + 12 -29375.9659002242 3.34e+02 + 13 -29809.6435923873 3.35e+02 + 14 -29644.7067766057 3.36e+02 + 15 -29228.0356055243 3.34e+02 + 16 -29601.0089249670 3.34e+02 + 17 -1016.6164721521 4.63e+00 + 18 60.2155212205 1.20e-01 + 19 -130.6794008718 3.42e-02 + 20 -157.1038930953 3.94e+00 + 21 399684.0629353651 1.55e+03 + 22 7275.9157290089 4.16e+01 + 23 -90.7668795742 6.83e+00 + 24 -140.0624505949 4.52e+00 + 25 -151.3699553440 3.80e+00 + 26 -170.1276092450 2.77e+00 + 27 -163.8831561989 3.06e+00 + 28 -165.5569922787 3.18e+00 + 29 -189.4036677023 1.90e+00 + 30 -191.9720718347 1.45e+00 + 31 -178.5727945070 2.54e+00 + 32 -184.5087270811 1.88e+00 + 33 -182.8476933833 2.07e+00 + 34 -146.9504481720 1.65e-02 + 35 -125.7652599972 3.27e-02 + 36 -152.0913066478 9.31e-03 + 37 -217.7176793833 4.42e-01 + 38 -217.1512625989 4.42e-01 + 39 -187.0836289033 3.43e-01 + 40 -34659.8061288821 2.33e+02 + 41 -221.0886926633 4.73e-01 + 42 -207.3945292505 5.83e-01 + 43 -5966.6611529148 2.53e+01 + 44 -597.2286751384 1.37e+00 + 45 -153.6559843068 1.50e-03 + 46 -153.7036187953 3.02e-04 + 47 -153.7053424320 7.94e-05 + 48 -153.7054684917 2.57e-05 + 49 -153.7054800387 2.87e-06 + 50 -153.7054803831 1.17e-06 + 51 -153.7054804745 4.06e-07 + 52 -153.7054804876 9.29e-08 + 53 -153.7054804879 1.80e-08 + 54 -153.7054804882 2.17e-09 + 55 -153.7054804883 6.22e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 51.40s wall 51.00s + = 2.017409321 + SCF energy in the final basis set = -153.7054804883 + Total energy in the final basis set = -153.7054804883 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.023068 0.002150 + 2 0 20 0.007488 0.001217 + 3 0 20 0.005007 0.000800 + 4 0 20 0.008885 0.001452 + 5 2 18 0.002991 0.000572 + 6 4 16 0.000783 0.000205 + 7 7 13 0.000117 0.000028 + 8 15 5 0.000021 0.000005 + 9 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.1172 + Total energy for state 1: -153.70978576 au + : 0.1128 + D( 10) --> V( 5) amplitude = -0.1690 + S( 1) --> S( 1) amplitude = 0.6752 alpha + S( 2) --> S( 2) amplitude = 0.6752 alpha + + Excited state 2: excitation energy (eV) = 0.1995 + Total energy for state 2: -153.69814745 au + : 2.0491 + S( 1) --> S( 1) amplitude = -0.6917 alpha + S( 2) --> S( 2) amplitude = 0.6917 alpha + + Excited state 3: excitation energy (eV) = 2.5329 + Total energy for state 3: -153.61239818 au + : 0.0388 + S( 1) --> S( 2) amplitude = 0.7002 alpha + S( 2) --> S( 1) amplitude = -0.7002 alpha + + Excited state 4: excitation energy (eV) = 3.0074 + Total energy for state 4: -153.59496210 au + : 0.0282 + S( 1) --> S( 2) amplitude = 0.7026 alpha + S( 2) --> S( 1) amplitude = 0.7026 alpha + + Excited state 5: excitation energy (eV) = 6.0470 + Total energy for state 5: -153.48325664 au + : 1.0247 + D( 10) --> S( 1) amplitude = -0.6394 + S( 1) --> V( 5) amplitude = 0.6930 alpha + S( 1) --> V( 22) amplitude = 0.2394 alpha + + Excited state 6: excitation energy (eV) = 6.0470 + Total energy for state 6: -153.48325664 au + : 1.0247 + D( 10) --> S( 2) amplitude = -0.6394 + S( 2) --> V( 5) amplitude = 0.6930 alpha + S( 2) --> V( 22) amplitude = 0.2394 alpha + + Excited state 7: excitation energy (eV) = 6.7900 + Total energy for state 7: -153.45595117 au + : 1.0416 + S( 2) --> V( 1) amplitude = 0.8710 alpha + S( 2) --> V( 4) amplitude = 0.4029 alpha + + Excited state 8: excitation energy (eV) = 6.7900 + Total energy for state 8: -153.45595117 au + : 1.0416 + S( 1) --> V( 1) amplitude = 0.8710 alpha + S( 1) --> V( 4) amplitude = -0.4029 alpha + + Excited state 9: excitation energy (eV) = 7.0191 + Total energy for state 9: -153.44753243 au + : 1.0473 + D( 12) --> S( 1) amplitude = 0.1517 + D( 13) --> S( 2) amplitude = -0.1517 + S( 1) --> V( 2) amplitude = 0.6581 alpha + S( 2) --> V( 3) amplitude = 0.6581 alpha + + Excited state 10: excitation energy (eV) = 7.0375 + Total energy for state 10: -153.44685840 au + : 1.0448 + D( 12) --> S( 1) amplitude = -0.6667 + D( 13) --> S( 2) amplitude = 0.6667 + + Excited state 11: excitation energy (eV) = 7.0477 + Total energy for state 11: -153.44648100 au + : 1.0448 + D( 12) --> S( 1) amplitude = -0.1953 + D( 13) --> S( 2) amplitude = -0.1953 + S( 1) --> V( 2) amplitude = 0.6393 alpha + S( 2) --> V( 3) amplitude = -0.6393 alpha + + Excited state 12: excitation energy (eV) = 7.2059 + Total energy for state 12: -153.44066703 au + : 1.0583 + D( 9) --> V( 5) amplitude = -0.1567 + D( 12) --> S( 1) amplitude = 0.6511 + D( 13) --> S( 2) amplitude = 0.6511 + S( 1) --> V( 2) amplitude = 0.2056 alpha + S( 2) --> V( 3) amplitude = -0.2056 alpha + + Excited state 13: excitation energy (eV) = 7.4784 + Total energy for state 13: -153.43065464 au + : 1.0486 + D( 12) --> S( 2) amplitude = 0.2675 + D( 13) --> S( 1) amplitude = 0.2675 + S( 1) --> V( 3) amplitude = 0.5468 alpha + S( 1) --> V( 7) amplitude = 0.2951 alpha + S( 2) --> V( 2) amplitude = -0.5468 alpha + S( 2) --> V( 6) amplitude = 0.2951 alpha + + Excited state 14: excitation energy (eV) = 7.5895 + Total energy for state 14: -153.42657053 au + : 1.0251 + S( 1) --> V( 3) amplitude = 0.6160 alpha + S( 1) --> V( 7) amplitude = 0.3268 alpha + S( 2) --> V( 2) amplitude = 0.6160 alpha + S( 2) --> V( 6) amplitude = -0.3268 alpha + + Excited state 15: excitation energy (eV) = 7.9491 + Total energy for state 15: -153.41335791 au + : 1.0694 + D( 11) --> S( 2) amplitude = 0.9081 + D( 11) --> V( 17) amplitude = 0.1691 + D( 12) --> V( 5) amplitude = 0.1730 + S( 1) --> V( 4) amplitude = -0.2421 alpha + + Excited state 16: excitation energy (eV) = 7.9491 + Total energy for state 16: -153.41335791 au + : 1.0694 + D( 11) --> S( 1) amplitude = -0.9081 + D( 11) --> V( 16) amplitude = 0.1691 + D( 13) --> V( 5) amplitude = -0.1730 + S( 2) --> V( 4) amplitude = 0.2421 alpha + + Excited state 17: excitation energy (eV) = 8.1662 + Total energy for state 17: -153.40537653 au + : 1.0285 + D( 12) --> S( 2) amplitude = 0.6818 + D( 13) --> S( 1) amplitude = -0.6818 + + Excited state 18: excitation energy (eV) = 8.2156 + Total energy for state 18: -153.40356107 au + : 1.0728 + D( 11) --> V( 5) amplitude = -0.2033 + D( 12) --> S( 2) amplitude = -0.5979 + D( 13) --> S( 1) amplitude = -0.5979 + S( 1) --> V( 3) amplitude = 0.3048 alpha + S( 2) --> V( 2) amplitude = -0.3048 alpha + + Excited state 19: excitation energy (eV) = 8.2891 + Total energy for state 19: -153.40086108 au + : 1.0253 + D( 11) --> S( 2) amplitude = 0.2372 + S( 1) --> V( 1) amplitude = 0.4333 alpha + S( 1) --> V( 4) amplitude = 0.8273 alpha + S( 1) --> V( 8) amplitude = 0.1795 alpha + + Excited state 20: excitation energy (eV) = 8.2891 + Total energy for state 20: -153.40086108 au + : 1.0253 + D( 11) --> S( 1) amplitude = 0.2372 + S( 2) --> V( 1) amplitude = -0.4333 alpha + S( 2) --> V( 4) amplitude = 0.8273 alpha + S( 2) --> V( 8) amplitude = -0.1795 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 102.45s + System time 0.00s + Wall time 106.33s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 4 A1g 1 B2u 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 Eg 4 A2u 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 3 A2g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu 14 Eu 6 Eg + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 13 A1g 2 B1u + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 Eg 6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 10 Eg 10 Eg + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u 22 Eu 22 Eu + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 9 A2u 8 B2g 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 15 B1g 4 B1u 24 Eu 24 Eu 7 A2g 12 Eg 12 Eg 10 A2u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 8 A2g 19 A1g + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u 29 Eu 29 Eu + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 30.833 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.688 -0.534 -0.505 -0.505 -0.383 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 6 A1g + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 4 B1g 2 Eg 2 Eg 7 A1g 7 Eu 7 Eu 5 B1g 2 B2u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 Eg 9 B1g 4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 Eu 12 A1g 6 Eg 6 Eg 5 B2g 15 Eu 15 Eu 11 B1g + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 5 A2g 19 Eu 19 Eu 14 A1g 15 A1g 8 Eg 8 Eg 8 A2u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 Eu 22 Eu 8 B2g 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 Eg 12 Eg 25 Eu 25 Eu 9 B2g 8 B2u 16 B1g 13 Eg + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 8 A2g 19 A1g 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 Eu 29 Eu 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 17.617 17.617 30.836 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.212715 0.532009 + 2 C -0.212715 0.532009 + 3 C -0.212715 0.532009 + 4 C -0.212715 0.532009 + 5 H 0.212715 -0.032009 + 6 H 0.212715 -0.032009 + 7 H 0.212715 -0.032009 + 8 H 0.212715 -0.032009 + -------------------------------------------------------- + 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 -21.5324 XY 0.0000 YY -21.5324 + XZ -0.0000 YZ -0.0000 ZZ -27.4120 + 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 -106.6415 XXXY 0.0000 XXYY -44.8096 + XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2108:19:002020MonDec2108:19:002020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@ + + Total job time: 158.43s(wall), 154.18s(cpu) + Mon Dec 21 08:19:00 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.log new file mode 100644 index 0000000..92d00dd --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.log @@ -0,0 +1,545 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_b3lyp.inp +qchem cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jan 15 08:40:06 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem46602// + 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-B3LYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ + There are 64 shells and 200 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -40.0361457567 2.24e-02 + 2 -1273.0031001744 1.11e+01 + 3 -1275.4986280676 1.11e+01 + 4 -1275.4965099432 1.11e+01 + 5 -1276.6827951893 1.11e+01 + 6 -1276.6267849534 1.11e+01 + 7 -1274.9892106278 1.11e+01 + 8 -1274.5423309298 1.11e+01 + 9 -1274.6677315466 1.11e+01 + 10 -1274.9512053904 1.11e+01 + 11 -1276.1781435975 1.11e+01 + 12 -1277.4128876601 1.11e+01 + 13 -1278.0145895946 1.11e+01 + 14 -1278.8382028612 1.11e+01 + 15 -1278.5473613853 1.11e+01 + 16 -1276.8475552505 1.11e+01 + 17 223.5400949914 2.80e-01 + 18 -77.8002792493 5.35e-02 + 19 -148.0491612541 1.77e-02 + 20 -154.0083118616 6.00e-03 + 21 -154.1801147269 4.96e-03 + 22 -154.6901441584 4.42e-04 + 23 -154.6945393827 8.91e-05 + 24 -154.6946710257 6.16e-06 + 25 -154.6946715307 1.96e-06 + 26 -154.6946715429 2.79e-07 + 27 -154.6946715207 5.13e-08 + 28 -154.6946715186 6.31e-09 + 29 -154.6946715183 1.33e-09 + 30 -154.6946715185 1.26e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 64.50s wall 65.00s + = 2.005068110 + SCF energy in the final basis set = -154.6946715185 + Total energy in the final basis set = -154.6946715185 + + 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 20 0.005578 0.000381 + 2 0 20 0.000411 0.000077 + 3 6 14 0.000073 0.000023 + 4 16 4 0.000023 0.000010 + 5 19 1 0.000008 0.000002 + 6 20 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.7448 + Total energy for state 1: -154.72204238 au + : 0.0096 + S( 2) --> S( 1) amplitude = 0.9967 alpha + + Excited state 2: excitation energy (eV) = 1.0057 + Total energy for state 2: -154.65771089 au + : 1.9978 + S( 1) --> S( 1) amplitude = 0.6563 alpha + S( 2) --> S( 2) amplitude = 0.7533 alpha + + Excited state 3: excitation energy (eV) = 1.5150 + Total energy for state 3: -154.63899563 au + : 0.0182 + S( 1) --> S( 1) amplitude = 0.7536 alpha + S( 2) --> S( 2) amplitude = -0.6568 alpha + + Excited state 4: excitation energy (eV) = 3.3492 + Total energy for state 4: -154.57159017 au + : 0.0133 + S( 1) --> S( 2) amplitude = 0.9956 alpha + + Excited state 5: excitation energy (eV) = 4.0641 + Total energy for state 5: -154.54531797 au + : 1.0083 + D( 13) --> S( 1) amplitude = 0.9964 + + Excited state 6: excitation energy (eV) = 4.7408 + Total energy for state 6: -154.52045104 au + : 1.0059 + S( 2) --> V( 2) amplitude = 0.9809 alpha + S( 2) --> V( 6) amplitude = -0.1759 alpha + + Excited state 7: excitation energy (eV) = 4.7723 + Total energy for state 7: -154.51929306 au + : 1.0056 + S( 2) --> V( 1) amplitude = 0.9981 alpha + + Excited state 8: excitation energy (eV) = 5.1019 + Total energy for state 8: -154.50717884 au + : 1.0051 + D( 12) --> S( 1) amplitude = -0.5236 + S( 2) --> V( 5) amplitude = 0.8497 alpha + + Excited state 9: excitation energy (eV) = 5.3578 + Total energy for state 9: -154.49777486 au + : 1.0059 + S( 2) --> V( 3) amplitude = 0.9974 alpha + + Excited state 10: excitation energy (eV) = 5.5074 + Total energy for state 10: -154.49227746 au + : 1.0061 + S( 2) --> V( 4) amplitude = 0.9940 alpha + + Excited state 11: excitation energy (eV) = 5.9281 + Total energy for state 11: -154.47681613 au + : 1.0103 + D( 11) --> S( 1) amplitude = 0.9965 + + Excited state 12: excitation energy (eV) = 5.9661 + Total energy for state 12: -154.47542031 au + : 1.0085 + D( 10) --> S( 1) amplitude = -0.3854 + D( 13) --> S( 2) amplitude = 0.9209 + + Excited state 13: excitation energy (eV) = 5.9896 + Total energy for state 13: -154.47455681 au + : 1.0051 + D( 12) --> S( 1) amplitude = 0.8505 + S( 2) --> V( 5) amplitude = 0.5250 alpha + + Excited state 14: excitation energy (eV) = 6.2574 + Total energy for state 14: -154.46471660 au + : 1.0076 + D( 10) --> S( 1) amplitude = 0.9206 + D( 13) --> S( 2) amplitude = 0.3857 + + Excited state 15: excitation energy (eV) = 6.2950 + Total energy for state 15: -154.46333489 au + : 1.0058 + S( 2) --> V( 2) amplitude = 0.1774 alpha + S( 2) --> V( 6) amplitude = 0.9796 alpha + + Excited state 16: excitation energy (eV) = 6.8494 + Total energy for state 16: -154.44296104 au + : 1.0061 + S( 1) --> V( 2) amplitude = 0.9793 alpha + S( 1) --> V( 6) amplitude = -0.1896 alpha + + Excited state 17: excitation energy (eV) = 6.8976 + Total energy for state 17: -154.44118839 au + : 1.0066 + S( 1) --> V( 1) amplitude = 0.9950 alpha + + Excited state 18: excitation energy (eV) = 7.4954 + Total energy for state 18: -154.41922027 au + : 1.0066 + S( 1) --> V( 3) amplitude = 0.9954 alpha + + Excited state 19: excitation energy (eV) = 7.5619 + Total energy for state 19: -154.41677561 au + : 1.0056 + S( 1) --> V( 4) amplitude = 0.1908 alpha + S( 2) --> V( 7) amplitude = 0.9764 alpha + + Excited state 20: excitation energy (eV) = 7.6481 + Total energy for state 20: -154.41360837 au + : 1.0066 + S( 1) --> V( 4) amplitude = 0.9781 alpha + S( 2) --> V( 7) amplitude = -0.1904 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 61.49s + System time 0.00s + Wall time 64.21s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.197 -10.196 -10.196 -10.196 -0.886 -0.692 -0.620 -0.527 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.525 -0.406 -0.401 -0.395 -0.327 -0.230 -0.152 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.040 0.061 0.061 0.081 0.084 0.124 0.170 0.199 + 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.235 0.247 0.251 0.287 0.307 0.333 0.333 0.347 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.355 0.401 0.409 0.439 0.442 0.448 0.474 0.510 + 8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g + 0.520 0.523 0.610 0.661 0.694 0.706 0.712 0.740 + 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g + 0.837 0.873 0.891 0.912 0.933 0.956 0.973 0.988 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 0.994 1.009 1.042 1.081 1.102 1.136 1.156 1.178 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.229 1.266 1.270 1.288 1.294 1.302 1.307 1.392 + 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g + 1.414 1.527 1.541 1.563 1.585 1.629 1.696 1.730 + 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g + 1.806 1.826 1.923 2.093 2.125 2.275 2.315 2.339 + 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.352 2.355 2.356 2.403 2.458 2.499 2.513 2.588 + 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u + 2.594 2.636 2.685 2.692 2.713 2.721 2.865 2.871 + 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u + 2.891 2.897 2.929 2.949 2.950 2.964 2.988 3.033 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.044 3.078 3.108 3.127 3.130 3.137 3.166 3.175 + 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g + 3.252 3.266 3.293 3.322 3.355 3.402 3.439 3.452 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g + 3.468 3.476 3.533 3.541 3.566 3.577 3.578 3.579 + 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 11 B3g 21 B1g 10 Au + 3.594 3.685 3.738 3.794 3.794 3.803 3.853 3.866 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 3.925 3.935 3.939 3.967 3.985 4.017 4.019 4.147 + 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag + 4.149 4.174 4.270 4.322 4.361 4.391 4.393 4.452 + 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g + 4.519 4.656 4.674 4.687 4.764 4.809 4.838 4.845 + 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u + 4.869 4.908 4.999 5.026 5.038 5.097 5.116 5.146 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g + 5.190 5.256 5.652 5.661 5.684 5.699 6.016 6.156 + 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag + 6.286 6.303 6.743 6.942 7.574 7.601 7.732 8.123 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.264 8.319 8.386 9.371 9.522 11.417 14.633 19.482 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 29.559 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.189 -10.189 -10.188 -10.188 -0.863 -0.666 -0.598 -0.519 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.510 -0.399 -0.390 -0.325 -0.319 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.112 -0.041 0.063 0.068 0.084 0.089 0.107 0.130 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u + 0.179 0.202 0.238 0.259 0.266 0.300 0.331 0.348 + 6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g + 0.356 0.362 0.364 0.417 0.432 0.444 0.448 0.456 + 8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u + 0.483 0.517 0.528 0.544 0.639 0.665 0.711 0.711 + 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u + 0.728 0.761 0.843 0.877 0.900 0.921 0.940 0.981 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g + 0.983 0.993 1.005 1.033 1.047 1.086 1.118 1.139 + 3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.159 1.194 1.254 1.272 1.278 1.298 1.308 1.309 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g + 1.325 1.407 1.441 1.534 1.546 1.593 1.594 1.635 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g + 1.711 1.763 1.835 1.840 1.939 2.098 2.135 2.288 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.339 2.352 2.369 2.379 2.394 2.420 2.472 2.520 + 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u + 2.530 2.594 2.622 2.661 2.697 2.707 2.728 2.732 + 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u + 2.882 2.900 2.901 2.917 2.952 2.968 2.968 2.978 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.017 3.062 3.073 3.098 3.115 3.152 3.156 3.161 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.187 3.195 3.257 3.297 3.309 3.337 3.362 3.409 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.444 3.474 3.476 3.484 3.547 3.568 3.581 3.597 + 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au + 3.598 3.600 3.602 3.688 3.752 3.797 3.804 3.822 + 11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g + 3.858 3.871 3.942 3.954 3.958 3.966 3.989 4.033 + 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g + 4.038 4.154 4.167 4.192 4.274 4.323 4.360 4.398 + 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.399 4.453 4.548 4.685 4.690 4.695 4.779 4.810 + 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u + 4.848 4.849 4.896 4.911 5.003 5.028 5.054 5.112 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g + 5.143 5.159 5.195 5.258 5.655 5.664 5.703 5.704 + 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u + 6.028 6.161 6.290 6.315 6.750 6.948 7.582 7.619 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 7.741 8.138 8.271 8.337 8.403 9.379 9.529 11.425 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 14.642 19.489 29.567 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.143761 0.513452 + 2 C -0.143761 0.513452 + 3 C -0.143761 0.513452 + 4 C -0.143761 0.513452 + 5 H 0.143761 -0.013452 + 6 H 0.143761 -0.013452 + 7 H 0.143761 -0.013452 + 8 H 0.143761 -0.013452 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -20.9361 XY 0.0000 YY -22.6064 + XZ 0.0000 YZ 0.0000 ZZ -26.9545 + 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 -135.2166 XXXY 0.0000 XXYY -33.1499 + XYYY 0.0000 YYYY -115.4854 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.8763 XYZZ 0.0000 YYZZ -28.3791 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3790 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:42:162021FriJan1508:42:162021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ + + Total job time: 129.75s(wall), 126.27s(cpu) + Fri Jan 15 08:42:16 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.log new file mode 100644 index 0000000..c9765de --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.log @@ -0,0 +1,576 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_bhhlyp.inp +qchem cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ + 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 Jan 6 08:37:27 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem24175// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ + There are 64 shells and 200 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -38.9659174759 2.27e-02 + 2 -136.3312970481 2.84e+00 + 3 -122.2949116759 2.82e+00 + 4 -105.3781201043 2.79e+00 + 5 -434.1446880278 4.01e+00 + 6 -435.9037600564 4.01e+00 + 7 -438.7964234536 4.03e+00 + 8 -421.8235009925 3.94e+00 + 9 -485.1339711327 4.27e+00 + 10 -484.5587739131 4.25e+00 + 11 -486.5445216880 4.26e+00 + 12 -442.4393392691 4.03e+00 + 13 -409.9916901426 3.88e+00 + 14 -435.7710193781 4.01e+00 + 15 -443.9823248538 4.05e+00 + 16 -442.7063351421 4.03e+00 + 17 60.8238999236 3.28e-01 + 18 -139.3036872004 5.46e-01 + 19 207.1363651869 1.06e+00 + 20 648.2239877815 2.96e+00 + 21 169.7569418869 9.63e-01 + 22 -195.8531824839 4.95e-01 + 23 361.5715767664 1.66e+00 + 24 372.3941812182 1.64e+00 + 25 870.5204113652 3.28e+00 + 26 586.5538598638 2.18e+00 + 27 206.0109986100 1.34e+00 + 28 49.5613429708 7.83e-01 + 29 -1911.3662622121 7.72e+00 + 30 429.0311802829 1.92e+00 + 31 -3.7363581779 6.24e-01 + 32 244.0518137482 3.76e+00 + 33 -125.1608567226 2.45e-01 + 34 -86.9489173242 8.31e-02 + 35 -144.7104751152 5.88e-02 + 36 -145.0571333151 5.39e-02 + 37 -149.4095835235 4.18e-02 + 38 -151.5436340670 2.96e-02 + 39 -150.7350207093 2.06e-02 + 40 -153.0827054337 9.19e-03 + 41 -154.5536417071 1.15e-03 + 42 -154.5766563117 7.61e-04 + 43 -154.5884650052 9.55e-05 + 44 -154.5887315373 2.20e-05 + 45 -154.5887510607 5.62e-06 + 46 -154.5887527954 1.34e-06 + 47 -154.5887529475 3.38e-07 + 48 -154.5887529465 9.68e-08 + 49 -154.5887529438 2.06e-08 + 50 -154.5887529442 2.35e-09 + 51 -154.5887529443 3.60e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 109.01s wall 109.00s + = 2.008261063 + SCF energy in the final basis set = -154.5887529443 + Total energy in the final basis set = -154.5887529443 + + 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 20 0.013483 0.000961 + 2 0 20 0.001987 0.000309 + 3 0 20 0.000503 0.000082 + 4 1 19 0.000195 0.000060 + 5 14 6 0.000203 0.000158 + 6 18 2 0.000081 0.000072 + 7 19 1 0.000025 0.000018 + 8 19 1 0.000009 0.000003 + 9 20 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) = -1.0367 + Total energy for state 1: -154.62685048 au + : 0.0273 + S( 1) --> S( 2) amplitude = 0.1565 alpha + S( 2) --> S( 1) amplitude = 0.9802 alpha + + Excited state 2: excitation energy (eV) = 0.5463 + Total energy for state 2: -154.56867613 au + : 2.0175 + S( 1) --> S( 1) amplitude = 0.6838 alpha + S( 2) --> S( 2) amplitude = 0.7220 alpha + + Excited state 3: excitation energy (eV) = 1.7763 + Total energy for state 3: -154.52347533 au + : 0.0182 + S( 1) --> S( 1) amplitude = 0.7241 alpha + S( 2) --> S( 2) amplitude = -0.6865 alpha + + Excited state 4: excitation energy (eV) = 3.4915 + Total energy for state 4: -154.46044379 au + : 0.0357 + S( 1) --> S( 2) amplitude = 0.9755 alpha + S( 2) --> S( 1) amplitude = -0.1703 alpha + + Excited state 5: excitation energy (eV) = 4.3517 + Total energy for state 5: -154.42883273 au + : 1.0193 + D( 13) --> S( 1) amplitude = 0.9666 + S( 2) --> V( 2) amplitude = -0.1729 alpha + + Excited state 6: excitation energy (eV) = 4.9251 + Total energy for state 6: -154.40775828 au + : 1.0096 + D( 11) --> S( 1) amplitude = -0.6223 + S( 2) --> V( 5) amplitude = 0.7666 alpha + + Excited state 7: excitation energy (eV) = 4.9336 + Total energy for state 7: -154.40744720 au + : 1.0138 + D( 13) --> S( 1) amplitude = 0.2095 + S( 2) --> V( 2) amplitude = 0.8961 alpha + S( 2) --> V( 6) amplitude = -0.3628 alpha + + Excited state 8: excitation energy (eV) = 5.1210 + Total energy for state 8: -154.40055929 au + : 1.0118 + S( 2) --> V( 1) amplitude = 0.9894 alpha + + Excited state 9: excitation energy (eV) = 5.6661 + Total energy for state 9: -154.38052825 au + : 1.0132 + S( 2) --> V( 3) amplitude = 0.9850 alpha + + Excited state 10: excitation energy (eV) = 5.8651 + Total energy for state 10: -154.37321475 au + : 1.0169 + D( 12) --> S( 1) amplitude = 0.1693 + S( 1) --> V( 1) amplitude = -0.1642 alpha + S( 2) --> V( 4) amplitude = 0.9563 alpha + + Excited state 11: excitation energy (eV) = 6.1694 + Total energy for state 11: -154.36203191 au + : 1.0274 + D( 12) --> S( 1) amplitude = 0.9706 + S( 2) --> V( 4) amplitude = -0.1693 alpha + + Excited state 12: excitation energy (eV) = 6.2518 + Total energy for state 12: -154.35900270 au + : 1.0174 + D( 10) --> S( 1) amplitude = 0.4708 + D( 13) --> S( 2) amplitude = 0.8714 + + Excited state 13: excitation energy (eV) = 6.5645 + Total energy for state 13: -154.34751292 au + : 1.0125 + S( 2) --> V( 2) amplitude = 0.3821 alpha + S( 2) --> V( 6) amplitude = 0.8998 alpha + + Excited state 14: excitation energy (eV) = 6.8876 + Total energy for state 14: -154.33563951 au + : 1.0139 + D( 10) --> S( 1) amplitude = 0.8698 + D( 13) --> S( 2) amplitude = -0.4726 + + Excited state 15: excitation energy (eV) = 6.9438 + Total energy for state 15: -154.33357230 au + : 1.0079 + D( 11) --> S( 1) amplitude = 0.7717 + S( 2) --> V( 5) amplitude = 0.6311 alpha + + Excited state 16: excitation energy (eV) = 7.2316 + Total energy for state 16: -154.32299558 au + : 1.0133 + S( 1) --> V( 2) amplitude = 0.8978 alpha + S( 1) --> V( 6) amplitude = -0.4071 alpha + + Excited state 17: excitation energy (eV) = 7.5058 + Total energy for state 17: -154.31292085 au + : 1.0149 + S( 1) --> V( 1) amplitude = 0.9740 alpha + S( 2) --> V( 4) amplitude = 0.1826 alpha + + Excited state 18: excitation energy (eV) = 7.5312 + Total energy for state 18: -154.31198765 au + : 1.0116 + S( 2) --> V( 7) amplitude = 0.9859 alpha + + Excited state 19: excitation energy (eV) = 8.0789 + Total energy for state 19: -154.29186037 au + : 1.0154 + S( 1) --> V( 3) amplitude = 0.9760 alpha + + Excited state 20: excitation energy (eV) = 8.2871 + Total energy for state 20: -154.28420635 au + : 1.0221 + D( 12) --> S( 2) amplitude = -0.6085 + S( 1) --> V( 4) amplitude = 0.7729 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 89.37s + System time 0.00s + Wall time 94.98s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.605 -10.605 -10.604 -10.604 -1.005 -0.794 -0.713 -0.604 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.601 -0.473 -0.463 -0.463 -0.383 -0.277 -0.190 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.083 0.094 0.098 0.113 0.117 0.170 0.213 0.237 + 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.277 0.293 0.308 0.340 0.354 0.382 0.385 0.400 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.408 0.455 0.462 0.488 0.495 0.502 0.518 0.578 + 8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g + 0.584 0.584 0.670 0.715 0.758 0.762 0.776 0.815 + 3 B1u 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g + 0.903 0.938 0.955 0.976 0.999 1.029 1.040 1.054 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.066 1.083 1.116 1.159 1.173 1.209 1.234 1.256 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.307 1.349 1.351 1.364 1.373 1.381 1.382 1.467 + 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g + 1.498 1.602 1.638 1.665 1.666 1.706 1.783 1.838 + 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g + 1.915 1.918 2.033 2.190 2.223 2.386 2.424 2.442 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.450 2.464 2.473 2.521 2.571 2.610 2.619 2.689 + 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u + 2.708 2.747 2.800 2.810 2.823 2.827 2.986 2.986 + 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag + 3.005 3.018 3.046 3.066 3.069 3.080 3.108 3.149 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.164 3.191 3.226 3.245 3.252 3.256 3.284 3.289 + 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g + 3.363 3.389 3.404 3.436 3.478 3.514 3.565 3.572 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g + 3.583 3.590 3.640 3.659 3.680 3.694 3.694 3.702 + 9 Au 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.717 3.800 3.855 3.901 3.916 3.923 3.969 3.993 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.034 4.057 4.063 4.079 4.094 4.127 4.131 4.271 + 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 14 B2g + 4.272 4.292 4.397 4.439 4.476 4.522 4.526 4.567 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.651 4.788 4.799 4.806 4.900 4.931 4.964 4.967 + 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 28 B3u 30 Ag + 5.000 5.027 5.113 5.150 5.167 5.224 5.228 5.285 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g + 5.321 5.392 5.788 5.808 5.816 5.841 6.160 6.298 + 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag + 6.425 6.439 6.887 7.084 7.728 7.766 7.883 8.290 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.430 8.489 8.560 9.556 9.713 11.602 14.856 19.769 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 29.956 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.597 -10.597 -10.596 -10.596 -0.975 -0.759 -0.683 -0.593 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.586 -0.465 -0.451 -0.375 -0.356 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.057 0.014 0.096 0.104 0.116 0.121 0.172 0.177 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u + 0.220 0.240 0.278 0.311 0.314 0.354 0.383 0.401 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.407 0.416 0.418 0.468 0.493 0.495 0.499 0.510 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 2 Au 8 B3u 7 B2u + 0.524 0.584 0.592 0.610 0.705 0.716 0.766 0.776 + 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g + 0.794 0.831 0.910 0.943 0.964 0.981 1.004 1.049 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.053 1.058 1.076 1.106 1.120 1.163 1.187 1.211 + 4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.236 1.268 1.327 1.354 1.358 1.376 1.383 1.385 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.399 1.478 1.521 1.607 1.641 1.674 1.693 1.710 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g + 1.796 1.869 1.921 1.948 2.048 2.193 2.231 2.397 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.446 2.452 2.459 2.489 2.504 2.536 2.583 2.629 + 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u + 2.633 2.693 2.733 2.768 2.813 2.817 2.834 2.835 + 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g + 2.994 3.012 3.017 3.035 3.066 3.083 3.083 3.092 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.133 3.172 3.188 3.207 3.232 3.265 3.270 3.278 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.301 3.304 3.366 3.410 3.417 3.446 3.483 3.518 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.568 3.588 3.593 3.594 3.663 3.666 3.691 3.710 + 24 Ag 9 Au 11 B2g 22 B2u 25 Ag 12 B1u 23 B2u 21 B1g + 3.711 3.716 3.723 3.801 3.866 3.917 3.921 3.924 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u + 3.972 3.997 4.046 4.073 4.075 4.077 4.097 4.138 + 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B3g + 4.139 4.278 4.285 4.306 4.399 4.440 4.475 4.525 + 13 B2g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.532 4.568 4.673 4.810 4.811 4.811 4.909 4.932 + 27 B3u 25 B1g 14 B3g 13 Au 29 Ag 15 B1u 27 B2u 28 B2u + 4.964 4.973 5.020 5.030 5.114 5.152 5.179 5.235 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g + 5.244 5.293 5.325 5.393 5.790 5.810 5.828 5.844 + 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u + 6.167 6.301 6.427 6.446 6.890 7.087 7.733 7.777 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 7.888 8.300 8.434 8.500 8.570 9.560 9.717 11.606 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 14.861 19.773 29.962 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.175658 0.513697 + 2 C -0.175658 0.513697 + 3 C -0.175658 0.513697 + 4 C -0.175658 0.513697 + 5 H 0.175658 -0.013697 + 6 H 0.175658 -0.013697 + 7 H 0.175658 -0.013697 + 8 H 0.175658 -0.013697 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -20.6523 XY 0.0000 YY -22.3945 + XZ -0.0000 YZ -0.0000 ZZ -27.1116 + Octopole Moments (Debye-Ang^2) + XXX -0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ 0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -133.2606 XXXY -0.0000 XXYY -31.9853 + XYYY -0.0000 YYYY -113.8644 XXXZ 0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -31.7967 XYZZ -0.0000 YYZZ -28.3486 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6679 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan608:40:522021WedJan608:40:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ + + Total job time: 205.06s(wall), 198.64s(cpu) + Wed Jan 6 08:40:52 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.log new file mode 100644 index 0000000..09db900 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.log @@ -0,0 +1,530 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_blyp.inp +qchem cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jan 15 08:38:28 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem45136// + 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-BLYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ + There are 64 shells and 200 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 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: B88 Correlation: LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -40.7159791590 2.23e-02 + 2 -134.2331640861 1.49e-01 + 3 1389.7934759829 4.44e+00 + 4 1475.2185595795 4.82e+00 + 5 1502.7895636336 4.94e+00 + 6 1428.3039068151 4.36e+00 + 7 1803.7501392681 5.24e+00 + 8 2047.0998842466 6.11e+00 + 9 711.0449847291 4.58e+00 + 10 623.0416625551 4.54e+00 + 11 588.2404663115 9.12e+00 + 12 615.5540493676 1.20e+01 + 13 613.7758192379 1.18e+01 + 14 608.7468912598 1.16e+01 + 15 666.5496906532 1.81e+01 + 16 669.2887941801 1.94e+01 + 17 180.4071134772 4.68e-01 + 18 -52.7099839888 1.40e-01 + 19 -18.7802362203 1.80e-01 + 20 -133.5186191636 6.69e-02 + 21 -154.3408960992 4.13e-03 + 22 -154.1984783722 4.35e-03 + 23 -154.5951125420 1.24e-03 + 24 -154.6250627011 1.09e-04 + 25 -154.6252607846 3.00e-05 + 26 -154.6252551661 3.41e-06 + 27 -154.6252420324 1.38e-06 + 28 -154.6252337028 4.27e-07 + 29 -154.6252306043 6.84e-08 + 30 -154.6252302755 9.30e-09 + 31 -154.6252302146 1.18e-09 + 32 -154.6252302122 1.69e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 54.61s wall 55.00s + = 2.003765689 + SCF energy in the final basis set = -154.6252302122 + Total energy in the final basis set = -154.6252302122 + + 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 20 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.5876 + Total energy for state 1: -154.64682243 au + : 0.0056 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.3073 + Total energy for state 2: -154.57718708 au + : 1.0038 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3795 + Total energy for state 3: -154.57453579 au + : 1.0038 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 3.2743 + Total energy for state 4: -154.50490044 au + : 0.0065 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.8509 + Total energy for state 5: -154.48371336 au + : 1.0055 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 6: excitation energy (eV) = 4.4050 + Total energy for state 6: -154.46335064 au + : 1.0036 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 4.4990 + Total energy for state 7: -154.45989335 au + : 1.0036 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 5.0031 + Total energy for state 8: -154.44136914 au + : 1.0036 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 5.1014 + Total energy for state 9: -154.43775805 au + : 1.0038 + S( 2) --> V( 4) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 5.1027 + Total energy for state 10: -154.43770772 au + : 1.0035 + S( 2) --> V( 5) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 5.4633 + Total energy for state 11: -154.42445799 au + : 1.0045 + D( 12) --> S( 1) amplitude = 1.0000 + + Excited state 12: excitation energy (eV) = 5.7327 + Total energy for state 12: -154.41455689 au + : 1.0055 + D( 11) --> S( 1) amplitude = 1.0000 + + Excited state 13: excitation energy (eV) = 5.7457 + Total energy for state 13: -154.41407801 au + : 1.0063 + D( 13) --> S( 2) amplitude = 1.0000 + + Excited state 14: excitation energy (eV) = 5.8447 + Total energy for state 14: -154.41044273 au + : 1.0055 + D( 10) --> S( 1) amplitude = 1.0000 + + Excited state 15: excitation energy (eV) = 6.0531 + Total energy for state 15: -154.40278194 au + : 1.0037 + S( 2) --> V( 6) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 6.3720 + Total energy for state 16: -154.39106400 au + : 1.0036 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 17: excitation energy (eV) = 6.4661 + Total energy for state 17: -154.38760671 au + : 1.0036 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 6.9701 + Total energy for state 18: -154.36908250 au + : 1.0036 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 19: excitation energy (eV) = 7.0684 + Total energy for state 19: -154.36547140 au + : 1.0038 + S( 1) --> V( 4) amplitude = 1.0000 alpha + + Excited state 20: excitation energy (eV) = 7.0698 + Total energy for state 20: -154.36542108 au + : 1.0035 + S( 1) --> V( 5) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.32s + System time 0.00s + Wall time 0.55s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.928 -9.928 -9.927 -9.927 -0.796 -0.614 -0.548 -0.467 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.463 -0.353 -0.349 -0.339 -0.280 -0.189 -0.117 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.021 0.041 0.043 0.064 0.066 0.101 0.149 0.179 + 1 Au 4 B3u 5 Ag 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.214 0.220 0.224 0.260 0.283 0.306 0.307 0.318 + 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u + 0.329 0.372 0.381 0.410 0.418 0.420 0.451 0.475 + 8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g + 0.484 0.494 0.580 0.634 0.661 0.677 0.679 0.694 + 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g + 0.804 0.838 0.858 0.880 0.898 0.918 0.937 0.953 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 0.956 0.970 1.002 1.038 1.064 1.097 1.114 1.137 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.188 1.220 1.226 1.248 1.250 1.259 1.266 1.351 + 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g + 1.368 1.485 1.486 1.505 1.540 1.588 1.647 1.667 + 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g + 1.742 1.776 1.860 2.036 2.067 2.210 2.253 2.280 + 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.287 2.288 2.301 2.335 2.394 2.436 2.452 2.528 + 8 B1u 6 Au 15 B1g 16 B2u 19 Ag 9 B1u 17 B3u 7 B2g + 2.530 2.573 2.619 2.624 2.649 2.661 2.793 2.805 + 17 B2u 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u + 2.825 2.826 2.861 2.881 2.881 2.898 2.918 2.966 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 2.974 3.014 3.038 3.058 3.059 3.068 3.099 3.110 + 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g + 3.190 3.194 3.229 3.255 3.284 3.338 3.366 3.382 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g + 3.396 3.416 3.471 3.473 3.501 3.508 3.511 3.511 + 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 10 Au 11 B3g 21 B1g + 3.522 3.619 3.671 3.724 3.732 3.733 3.787 3.791 + 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u 14 B1u 25 B3u + 3.862 3.863 3.868 3.902 3.922 3.955 3.955 4.074 + 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag + 4.079 4.106 4.196 4.254 4.294 4.312 4.315 4.386 + 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g + 4.442 4.579 4.602 4.616 4.683 4.737 4.760 4.775 + 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u + 4.791 4.840 4.932 4.954 4.963 5.023 5.051 5.065 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g + 5.112 5.177 5.571 5.574 5.607 5.615 5.931 6.071 + 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag + 6.205 6.223 6.657 6.857 7.480 7.500 7.641 8.019 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.163 8.215 8.278 9.256 9.404 11.297 14.485 19.287 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 29.283 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- + -9.921 -9.921 -9.920 -9.920 -0.779 -0.595 -0.531 -0.461 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.450 -0.346 -0.339 -0.294 -0.272 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.138 -0.069 0.045 0.049 0.067 0.071 0.071 0.106 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 5 B3u + 0.159 0.182 0.217 0.228 0.243 0.271 0.305 0.320 + 6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g + 0.330 0.333 0.335 0.389 0.399 0.417 0.425 0.429 + 8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u + 0.459 0.483 0.493 0.512 0.605 0.639 0.677 0.683 + 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u + 0.695 0.716 0.810 0.843 0.866 0.890 0.906 0.943 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g + 0.949 0.958 0.967 0.995 1.009 1.043 1.082 1.101 + 3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.117 1.154 1.216 1.227 1.234 1.255 1.265 1.269 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g + 1.286 1.369 1.397 1.491 1.494 1.535 1.551 1.595 + 5 B3g 12 B1g 5 Au 15 Ag 13 B1g 6 B1u 14 B3u 14 B1g + 1.664 1.702 1.777 1.786 1.877 2.043 2.079 2.226 + 14 B2u 6 B2g 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u + 2.278 2.295 2.316 2.318 2.331 2.354 2.410 2.459 + 7 B1u 18 Ag 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u + 2.471 2.537 2.559 2.602 2.629 2.644 2.666 2.673 + 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u + 2.817 2.833 2.835 2.848 2.886 2.902 2.902 2.912 + 19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u + 2.950 3.000 3.007 3.036 3.046 3.087 3.090 3.094 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.122 3.133 3.195 3.232 3.248 3.274 3.291 3.347 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.372 3.404 3.410 3.426 3.479 3.514 3.518 3.528 + 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au + 3.532 3.534 3.538 3.622 3.687 3.726 3.734 3.767 + 23 B3u 11 B3g 21 B1g 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g + 3.792 3.798 3.882 3.885 3.892 3.902 3.927 3.973 + 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g + 3.982 4.083 4.100 4.127 4.199 4.255 4.294 4.321 + 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.321 4.387 4.476 4.613 4.620 4.625 4.701 4.739 + 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u + 4.775 4.778 4.823 4.844 4.938 4.956 4.983 5.041 + 30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g + 5.080 5.087 5.118 5.179 5.574 5.577 5.620 5.630 + 28 B1g 14 Au 29 B3u 32 Ag 30 B3u 29 B1g 30 B2u 15 Au + 5.945 6.078 6.209 6.239 6.665 6.865 7.492 7.520 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 7.652 8.038 8.171 8.237 8.298 9.267 9.413 11.307 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 14.497 19.296 29.293 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.118059 0.513242 + 2 C -0.118059 0.513242 + 3 C -0.118059 0.513242 + 4 C -0.118059 0.513242 + 5 H 0.118059 -0.013242 + 6 H 0.118059 -0.013242 + 7 H 0.118059 -0.013242 + 8 H 0.118059 -0.013242 + -------------------------------------------------------- + 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 -21.2608 XY -0.0000 YY -22.8756 + XZ -0.0000 YZ 0.0000 ZZ -26.9001 + 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 -137.5185 XXXY 0.0000 XXYY -34.5005 + XYYY 0.0000 YYYY -117.4185 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -32.0736 XYZZ 0.0000 YYZZ -28.5359 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.3974 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:39:242021FriJan1508:39:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ + + Total job time: 55.97s(wall), 55.20s(cpu) + Fri Jan 15 08:39:24 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.log new file mode 100644 index 0000000..908e891 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.log @@ -0,0 +1,553 @@ + +Running Job 1 of 1 cbutadiene_square_sf_b3lyp.inp +qchem cbutadiene_square_sf_b3lyp.inp_42301.0 /mnt/beegfs/tmpdir/qchem42301/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_b3lyp.inp_42301.0 /mnt/beegfs/tmpdir/qchem42301/ + 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 Dec 9 14:06:44 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem42301// + 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-B3LYP +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ + There are 64 shells and 200 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) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-12 yielded 2054 shell pairs + There are 20304 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + 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 10.376820 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -39.9007490719 2.88e-02 + 2 17590.5841227452 4.44e+02 + 3 17441.0573730365 4.41e+02 + 4 16948.3174138457 4.38e+02 + 5 16794.4173208864 4.36e+02 + 6 16737.1628897302 4.35e+02 + 7 16792.8612765564 4.35e+02 + 8 16793.6149251226 4.35e+02 + 9 16804.1728415490 4.35e+02 + 10 16922.8578357622 4.37e+02 + 11 16741.7993544352 4.36e+02 + 12 16720.1014377759 4.36e+02 + 13 16736.5955935915 4.36e+02 + 14 16720.8824925596 4.36e+02 + 15 16716.8332303597 4.36e+02 + 16 16713.1931827546 4.36e+02 + 17 113.3826844358 1.13e-01 + 18 -145.7762870244 2.68e-02 + 19 -145.0651290441 1.78e-02 + 20 -152.8337843680 9.52e-03 + 21 -154.6880705498 1.16e-03 + 22 -154.7269290208 3.04e-04 + 23 -154.7283008499 1.85e-05 + 24 -154.7283093141 3.00e-06 + 25 -154.7283096136 3.74e-07 + 26 -154.7283096214 9.63e-08 + 27 -154.7283096216 1.18e-08 + 28 -154.7283096217 2.46e-09 + 29 -154.7283096216 3.36e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 53.09s wall 54.00s + = 2.005002964 + SCF energy in the final basis set = -154.7283096216 + Total energy in the final basis set = -154.7283096216 + + 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 20 0.005601 0.000463 + 2 0 20 0.000383 0.000041 + 3 5 15 0.000053 0.000008 + 4 16 4 0.000592 0.000289 + 5 18 2 0.000107 0.000050 + 6 18 2 0.000022 0.000008 + 7 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.0127 + Total energy for state 1: -154.69109329 au + : 2.0072 + S( 1) --> S( 1) amplitude = -0.7065 alpha + S( 2) --> S( 2) amplitude = 0.7065 alpha + + Excited state 2: excitation energy (eV) = 1.0329 + Total energy for state 2: -154.69035101 au + : 0.0132 + S( 1) --> S( 1) amplitude = 0.7053 alpha + S( 2) --> S( 2) amplitude = 0.7053 alpha + + Excited state 3: excitation energy (eV) = 1.5190 + Total energy for state 3: -154.67248786 au + : 0.0085 + S( 1) --> S( 2) amplitude = 0.7069 alpha + S( 2) --> S( 1) amplitude = -0.7069 alpha + + Excited state 4: excitation energy (eV) = 1.5803 + Total energy for state 4: -154.67023571 au + : 0.0081 + S( 1) --> S( 2) amplitude = 0.7069 alpha + S( 2) --> S( 1) amplitude = 0.7069 alpha + + Excited state 5: excitation energy (eV) = 5.7701 + Total energy for state 5: -154.51626374 au + : 1.0061 + S( 2) --> V( 1) amplitude = 0.9905 alpha + + Excited state 6: excitation energy (eV) = 5.7701 + Total energy for state 6: -154.51626374 au + : 1.0061 + S( 1) --> V( 1) amplitude = 0.9905 alpha + + Excited state 7: excitation energy (eV) = 6.1079 + Total energy for state 7: -154.50384828 au + : 1.0085 + D( 12) --> S( 1) amplitude = 0.7032 + D( 13) --> S( 2) amplitude = -0.7032 + + Excited state 8: excitation energy (eV) = 6.1391 + Total energy for state 8: -154.50270127 au + : 1.0072 + S( 1) --> V( 2) amplitude = -0.7024 alpha + S( 2) --> V( 3) amplitude = 0.7024 alpha + + Excited state 9: excitation energy (eV) = 6.1414 + Total energy for state 9: -154.50261779 au + : 1.0076 + D( 12) --> S( 1) amplitude = 0.4313 + D( 13) --> S( 2) amplitude = 0.4313 + S( 1) --> V( 2) amplitude = 0.5578 alpha + S( 2) --> V( 3) amplitude = 0.5578 alpha + + Excited state 10: excitation energy (eV) = 6.1415 + Total energy for state 10: -154.50261431 au + : 1.0050 + D( 11) --> S( 1) amplitude = 0.5211 + S( 1) --> V( 5) amplitude = 0.8509 alpha + + Excited state 11: excitation energy (eV) = 6.1415 + Total energy for state 11: -154.50261431 au + : 1.0050 + D( 11) --> S( 2) amplitude = 0.5211 + S( 2) --> V( 5) amplitude = 0.8509 alpha + + Excited state 12: excitation energy (eV) = 6.1559 + Total energy for state 12: -154.50208300 au + : 1.0083 + D( 12) --> S( 1) amplitude = 0.5587 + D( 13) --> S( 2) amplitude = 0.5587 + S( 1) --> V( 2) amplitude = -0.4314 alpha + S( 2) --> V( 3) amplitude = -0.4314 alpha + + Excited state 13: excitation energy (eV) = 6.2648 + Total energy for state 13: -154.49808306 au + : 1.0059 + D( 12) --> S( 2) amplitude = 0.2040 + D( 13) --> S( 1) amplitude = 0.2040 + S( 1) --> V( 3) amplitude = 0.6731 alpha + S( 2) --> V( 2) amplitude = 0.6731 alpha + + Excited state 14: excitation energy (eV) = 6.2677 + Total energy for state 14: -154.49797717 au + : 1.0050 + S( 1) --> V( 3) amplitude = -0.7036 alpha + S( 2) --> V( 2) amplitude = 0.7036 alpha + + Excited state 15: excitation energy (eV) = 6.3223 + Total energy for state 15: -154.49596885 au + : 1.0074 + D( 12) --> S( 2) amplitude = 0.7059 + D( 13) --> S( 1) amplitude = -0.7059 + + Excited state 16: excitation energy (eV) = 6.3620 + Total energy for state 16: -154.49450947 au + : 1.0104 + D( 12) --> S( 2) amplitude = 0.6746 + D( 13) --> S( 1) amplitude = 0.6746 + S( 1) --> V( 3) amplitude = -0.2052 alpha + S( 2) --> V( 2) amplitude = -0.2052 alpha + + Excited state 17: excitation energy (eV) = 6.6098 + Total energy for state 17: -154.48540468 au + : 1.0057 + S( 1) --> V( 4) amplitude = 0.9900 alpha + + Excited state 18: excitation energy (eV) = 6.6098 + Total energy for state 18: -154.48540468 au + : 1.0057 + S( 2) --> V( 4) amplitude = 0.9900 alpha + + Excited state 19: excitation energy (eV) = 6.9912 + Total energy for state 19: -154.47138792 au + : 1.0105 + D( 10) --> S( 2) amplitude = -0.9968 + + Excited state 20: excitation energy (eV) = 6.9912 + Total energy for state 20: -154.47138792 au + : 1.0105 + D( 10) --> S( 1) amplitude = -0.9968 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 70.41s + System time 0.00s + Wall time 77.42s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.194 -10.193 -10.193 -10.193 -0.890 -0.653 -0.653 -0.527 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.523 -0.401 -0.396 -0.369 -0.369 -0.189 -0.189 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.043 0.061 0.075 0.075 0.087 0.168 0.171 0.171 + 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.237 0.247 0.271 0.319 0.319 0.320 0.320 0.331 + 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g + 0.352 0.402 0.439 0.439 0.442 0.463 0.463 0.477 + 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.515 0.546 0.591 0.685 0.685 0.705 0.705 0.739 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 0.837 0.887 0.900 0.908 0.974 0.974 0.978 0.989 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 0.989 0.996 1.054 1.054 1.137 1.137 1.140 1.153 + 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g + 1.240 1.264 1.265 1.300 1.300 1.302 1.302 1.395 + 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g + 1.409 1.549 1.570 1.575 1.588 1.654 1.654 1.770 + 4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg + 1.770 1.834 1.935 2.118 2.118 2.347 2.348 2.360 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu + 2.360 2.362 2.368 2.370 2.445 2.464 2.558 2.558 + 16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu + 2.612 2.612 2.727 2.727 2.741 2.777 2.840 2.855 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g + 2.866 2.866 2.912 2.966 2.966 2.989 3.055 3.058 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg + 3.058 3.083 3.113 3.113 3.117 3.125 3.158 3.158 + 9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg + 3.234 3.276 3.298 3.357 3.357 3.475 3.481 3.481 + 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu + 3.505 3.535 3.542 3.542 3.548 3.563 3.563 3.577 + 3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u + 3.599 3.743 3.743 3.748 3.792 3.844 3.863 3.863 + 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg + 3.889 3.889 3.941 3.972 4.006 4.019 4.019 4.143 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.221 4.288 4.333 4.333 4.334 4.334 4.410 4.451 + 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g + 4.618 4.625 4.625 4.671 4.778 4.795 4.842 4.842 + 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu + 4.930 4.936 5.042 5.078 5.078 5.119 5.119 5.158 + 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g + 5.162 5.231 5.675 5.675 5.705 5.713 6.195 6.301 + 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g + 6.315 6.315 6.890 6.890 7.547 7.783 7.949 7.949 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.219 8.219 8.431 9.408 9.435 11.456 16.903 16.903 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 29.728 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.186 -10.186 -10.186 -10.185 -0.868 -0.628 -0.628 -0.519 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.508 -0.390 -0.361 -0.361 -0.327 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.074 -0.074 0.063 0.079 0.079 0.091 0.109 0.176 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu + 0.176 0.178 0.240 0.265 0.276 0.335 0.335 0.347 + 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg + 0.347 0.349 0.353 0.433 0.448 0.448 0.449 0.468 + 2 Eg 4 B1g 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.468 0.486 0.521 0.564 0.624 0.689 0.689 0.722 + 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.722 0.760 0.842 0.890 0.910 0.916 0.981 0.981 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 0.988 1.006 1.013 1.013 1.058 1.058 1.142 1.153 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu + 1.153 1.155 1.264 1.272 1.272 1.305 1.305 1.322 + 12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg + 1.322 1.411 1.436 1.554 1.583 1.593 1.600 1.666 + 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu + 1.666 1.804 1.804 1.841 1.955 2.126 2.126 2.372 + 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u + 2.376 2.377 2.377 2.377 2.380 2.408 2.464 2.476 + 11 B1g 16 Eu 16 Eu 6 A2u 13 A1g 5 B2u 7 A2u 6 B2g + 2.567 2.567 2.638 2.638 2.743 2.743 2.763 2.778 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 2.859 2.869 2.884 2.884 2.930 2.989 2.989 3.016 + 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u + 3.075 3.080 3.080 3.109 3.131 3.139 3.139 3.152 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.180 3.180 3.239 3.310 3.313 3.365 3.365 3.479 + 10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g + 3.492 3.492 3.511 3.552 3.566 3.566 3.569 3.569 + 22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 23 Eu 23 Eu + 3.572 3.595 3.622 3.745 3.745 3.764 3.793 3.846 + 9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 3.885 3.885 3.898 3.898 3.964 3.972 4.010 4.036 + 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg + 4.036 4.151 4.244 4.291 4.333 4.333 4.358 4.358 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.414 4.451 4.636 4.636 4.644 4.686 4.784 4.811 + 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g + 4.844 4.844 4.939 4.956 5.057 5.094 5.094 5.123 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu + 5.123 5.164 5.189 5.232 5.679 5.679 5.708 5.731 + 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u + 6.201 6.304 6.326 6.326 6.896 6.896 7.564 7.792 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 7.957 7.957 8.236 8.236 8.448 9.416 9.442 11.464 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 16.911 16.911 29.736 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.144721 0.513285 + 2 C -0.144721 0.513285 + 3 C -0.144721 0.513285 + 4 C -0.144721 0.513285 + 5 H 0.144721 -0.013285 + 6 H 0.144721 -0.013285 + 7 H 0.144721 -0.013285 + 8 H 0.144721 -0.013285 + -------------------------------------------------------- + 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 -21.7995 XY -0.0000 YY -21.7995 + XZ -0.0000 YZ -0.0000 ZZ -26.8630 + 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 -110.3704 XXXY -0.0000 XXYY -45.3293 + XYYY -0.0000 YYYY -110.3704 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.6047 XYZZ -0.0000 YYZZ -29.6047 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1289 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:08:572020WedDec914:08:572020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@ + + Total job time: 132.47s(wall), 123.87s(cpu) + Wed Dec 9 14:08:57 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.log new file mode 100644 index 0000000..3f12bd7 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.log @@ -0,0 +1,572 @@ + +Running Job 1 of 1 cbutadiene_square_sf_bhhlyp.inp +qchem cbutadiene_square_sf_bhhlyp.inp_10817.0 /mnt/beegfs/tmpdir/qchem10817/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_bhhlyp.inp_10817.0 /mnt/beegfs/tmpdir/qchem10817/ + 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 Jan 6 10:10:27 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem10817// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +N_FROZEN_CORE = 0 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ + There are 64 shells and 200 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) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-12 yielded 2054 shell pairs + There are 20304 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + 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 10.376820 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -38.7880955606 3.12e-02 + 2 20.6281555991 7.24e-01 + 3 20.4553707014 7.22e-01 + 4 20.9878428394 7.22e-01 + 5 20.5630970641 7.22e-01 + 6 20.2129505219 7.21e-01 + 7 20.2092328899 7.21e-01 + 8 20.2998426399 7.21e-01 + 9 19.9678000919 7.18e-01 + 10 22.3640366695 7.20e-01 + 11 22.4417093225 7.20e-01 + 12 22.6039841244 7.22e-01 + 13 23.2610121918 7.19e-01 + 14 26.5043699236 7.17e-01 + 15 26.6479816183 7.16e-01 + 16 26.1365302512 7.17e-01 + 17 -66.7900704222 9.77e-02 + 18 -140.4741640495 3.78e-02 + 19 1411.2615882192 3.76e+00 + 20 170.7064124980 1.33e+00 + 21 191.3919401490 1.09e+00 + 22 48.1941437980 1.35e+00 + 23 -72.0350615206 2.18e+00 + 24 -242.7681492714 1.80e+00 + 25 -129.4554959269 4.25e-02 + 26 -154.1433941012 4.54e-03 + 27 -154.2851834697 4.04e-03 + 28 -154.6239854128 1.51e-04 + 29 -154.6245864191 3.25e-05 + 30 -154.6246260411 1.05e-05 + 31 -154.6246315601 2.79e-06 + 32 -154.6246320552 6.26e-07 + 33 -154.6246320646 9.54e-08 + 34 -154.6246320632 1.04e-08 + 35 -154.6246320632 1.59e-09 + 36 -154.6246320633 2.13e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 65.85s wall 66.00s + = 2.008091547 + SCF energy in the final basis set = -154.6246320633 + Total energy in the final basis set = -154.6246320633 + + 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 20 0.014025 0.001129 + 2 0 20 0.003195 0.000665 + 3 0 20 0.000650 0.000108 + 4 3 17 0.000111 0.000014 + 5 9 11 0.000024 0.000003 + 6 20 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.5005 + Total energy for state 1: -154.60624066 au + : 0.0426 + S( 1) --> S( 1) amplitude = 0.6973 alpha + S( 2) --> S( 2) amplitude = 0.6973 alpha + + Excited state 2: excitation energy (eV) = 0.5489 + Total energy for state 2: -154.60445978 au + : 2.0187 + S( 1) --> S( 1) amplitude = -0.7031 alpha + S( 2) --> S( 2) amplitude = 0.7031 alpha + + Excited state 3: excitation energy (eV) = 1.7830 + Total energy for state 3: -154.55910691 au + : 0.0160 + S( 1) --> S( 2) amplitude = 0.7055 alpha + S( 2) --> S( 1) amplitude = -0.7055 alpha + + Excited state 4: excitation energy (eV) = 1.9657 + Total energy for state 4: -154.55239516 au + : 0.0135 + S( 1) --> S( 2) amplitude = 0.7060 alpha + S( 2) --> S( 1) amplitude = 0.7060 alpha + + Excited state 5: excitation energy (eV) = 5.9988 + Total energy for state 5: -154.40417984 au + : 1.0091 + D( 10) --> S( 1) amplitude = -0.6192 + S( 1) --> V( 5) amplitude = 0.7666 alpha + + Excited state 6: excitation energy (eV) = 5.9988 + Total energy for state 6: -154.40417984 au + : 1.0091 + D( 10) --> S( 2) amplitude = -0.6192 + S( 2) --> V( 5) amplitude = 0.7666 alpha + + Excited state 7: excitation energy (eV) = 6.1666 + Total energy for state 7: -154.39801247 au + : 1.0154 + S( 2) --> V( 1) amplitude = 0.9513 alpha + S( 2) --> V( 4) amplitude = 0.2704 alpha + + Excited state 8: excitation energy (eV) = 6.1666 + Total energy for state 8: -154.39801247 au + : 1.0154 + S( 1) --> V( 1) amplitude = 0.9513 alpha + S( 1) --> V( 4) amplitude = -0.2704 alpha + + Excited state 9: excitation energy (eV) = 6.4032 + Total energy for state 9: -154.38931961 au + : 1.0183 + D( 12) --> S( 1) amplitude = 0.6936 + D( 13) --> S( 2) amplitude = -0.6936 + + Excited state 10: excitation energy (eV) = 6.4399 + Total energy for state 10: -154.38796833 au + : 1.0189 + S( 1) --> V( 2) amplitude = 0.6895 alpha + S( 2) --> V( 3) amplitude = 0.6895 alpha + + Excited state 11: excitation energy (eV) = 6.4532 + Total energy for state 11: -154.38748188 au + : 1.0179 + D( 12) --> S( 1) amplitude = 0.2960 + D( 13) --> S( 2) amplitude = 0.2960 + S( 1) --> V( 2) amplitude = 0.6294 alpha + S( 2) --> V( 3) amplitude = -0.6294 alpha + + Excited state 12: excitation energy (eV) = 6.5083 + Total energy for state 12: -154.38545487 au + : 1.0216 + D( 12) --> S( 1) amplitude = 0.6339 + D( 13) --> S( 2) amplitude = 0.6339 + S( 1) --> V( 2) amplitude = -0.2978 alpha + S( 2) --> V( 3) amplitude = 0.2978 alpha + + Excited state 13: excitation energy (eV) = 6.7275 + Total energy for state 13: -154.37739946 au + : 1.0152 + D( 12) --> S( 2) amplitude = -0.2398 + D( 13) --> S( 1) amplitude = -0.2398 + S( 1) --> V( 3) amplitude = 0.6378 alpha + S( 1) --> V( 7) amplitude = -0.1622 alpha + S( 2) --> V( 2) amplitude = -0.6378 alpha + S( 2) --> V( 6) amplitude = -0.1622 alpha + + Excited state 14: excitation energy (eV) = 6.7511 + Total energy for state 14: -154.37653496 au + : 1.0095 + S( 1) --> V( 3) amplitude = 0.6832 alpha + S( 1) --> V( 7) amplitude = -0.1725 alpha + S( 2) --> V( 2) amplitude = 0.6832 alpha + S( 2) --> V( 6) amplitude = 0.1725 alpha + + Excited state 15: excitation energy (eV) = 6.9529 + Total energy for state 15: -154.36911675 au + : 1.0124 + D( 12) --> S( 2) amplitude = 0.7000 + D( 13) --> S( 1) amplitude = -0.7000 + + Excited state 16: excitation energy (eV) = 7.0157 + Total energy for state 16: -154.36681129 au + : 1.0286 + D( 12) --> S( 2) amplitude = 0.6500 + D( 13) --> S( 1) amplitude = 0.6500 + S( 1) --> V( 3) amplitude = 0.2482 alpha + S( 2) --> V( 2) amplitude = -0.2482 alpha + + Excited state 17: excitation energy (eV) = 7.1904 + Total energy for state 17: -154.36039075 au + : 1.0137 + D( 11) --> S( 2) amplitude = 0.2968 + S( 1) --> V( 1) amplitude = 0.2645 alpha + S( 1) --> V( 4) amplitude = 0.9082 alpha + + Excited state 18: excitation energy (eV) = 7.1904 + Total energy for state 18: -154.36039075 au + : 1.0137 + D( 11) --> S( 1) amplitude = 0.2968 + S( 2) --> V( 1) amplitude = -0.2645 alpha + S( 2) --> V( 4) amplitude = 0.9082 alpha + + Excited state 19: excitation energy (eV) = 7.3215 + Total energy for state 19: -154.35557174 au + : 1.0258 + D( 11) --> S( 2) amplitude = 0.9385 + S( 1) --> V( 4) amplitude = -0.2846 alpha + + Excited state 20: excitation energy (eV) = 7.3215 + Total energy for state 20: -154.35557174 au + : 1.0258 + D( 11) --> S( 1) amplitude = 0.9385 + S( 2) --> V( 4) amplitude = -0.2846 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 75.93s + System time 0.00s + Wall time 78.19s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.602 -10.601 -10.601 -10.601 -1.009 -0.750 -0.750 -0.602 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.601 -0.464 -0.464 -0.430 -0.430 -0.232 -0.232 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.086 0.095 0.108 0.108 0.119 0.212 0.213 0.213 + 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.279 0.293 0.326 0.368 0.368 0.373 0.373 0.385 + 2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g + 0.405 0.456 0.489 0.490 0.490 0.521 0.526 0.526 + 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu + 0.583 0.608 0.650 0.739 0.739 0.770 0.770 0.815 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 0.903 0.953 0.962 0.973 1.039 1.039 1.046 1.062 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 1.062 1.068 1.132 1.132 1.211 1.211 1.212 1.231 + 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g + 1.318 1.345 1.348 1.378 1.378 1.379 1.379 1.470 + 1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g + 1.492 1.647 1.653 1.662 1.673 1.738 1.738 1.880 + 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu 14 Eu 6 Eg + 1.880 1.923 2.045 2.216 2.216 2.456 2.460 2.461 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 2 B1u 6 A2u + 2.466 2.475 2.475 2.486 2.554 2.583 2.660 2.660 + 13 A1g 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu + 2.724 2.724 2.837 2.837 2.852 2.893 2.968 2.970 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g + 2.987 2.987 3.025 3.085 3.085 3.107 3.169 3.175 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg + 3.175 3.203 3.231 3.231 3.240 3.244 3.274 3.274 + 9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg + 3.345 3.399 3.409 3.472 3.472 3.597 3.597 3.603 + 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 22 Eu 22 Eu 8 B2g + 3.611 3.643 3.662 3.662 3.666 3.687 3.687 3.700 + 3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u + 3.716 3.862 3.862 3.865 3.914 3.959 3.971 3.971 + 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg + 4.013 4.013 4.064 4.083 4.115 4.130 4.130 4.270 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.343 4.416 4.449 4.449 4.461 4.461 4.539 4.564 + 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g + 4.748 4.764 4.764 4.796 4.911 4.913 4.961 4.961 + 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu + 5.055 5.059 5.155 5.207 5.207 5.247 5.247 5.274 + 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u + 5.301 5.363 5.814 5.814 5.845 5.853 6.338 6.439 + 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g + 6.454 6.454 7.034 7.034 7.712 7.935 8.109 8.109 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.388 8.388 8.606 9.586 9.636 11.642 17.156 17.156 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 30.126 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.593 -10.593 -10.593 -10.592 -0.980 -0.717 -0.717 -0.593 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.584 -0.452 -0.422 -0.422 -0.358 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.019 -0.019 0.096 0.112 0.112 0.122 0.175 0.217 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu + 0.217 0.219 0.280 0.311 0.329 0.390 0.390 0.400 + 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg + 0.400 0.404 0.404 0.494 0.496 0.498 0.498 0.527 + 2 Eg 6 A1g 4 B1g 7 A1g 2 B2u 7 Eu 7 Eu 5 B1g + 0.531 0.531 0.588 0.630 0.690 0.741 0.741 0.788 + 8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.788 0.832 0.910 0.956 0.974 0.976 1.045 1.045 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 1.054 1.078 1.085 1.085 1.134 1.134 1.214 1.224 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu + 1.224 1.232 1.337 1.353 1.354 1.383 1.383 1.396 + 12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg + 1.396 1.481 1.516 1.651 1.658 1.664 1.701 1.748 + 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu + 1.748 1.911 1.911 1.928 2.063 2.222 2.222 2.465 + 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g + 2.474 2.484 2.487 2.489 2.489 2.518 2.569 2.592 + 13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g + 2.667 2.667 2.747 2.747 2.849 2.849 2.869 2.894 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 2.971 2.994 3.002 3.002 3.041 3.105 3.105 3.129 + 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u + 3.185 3.195 3.195 3.224 3.249 3.251 3.251 3.270 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.291 3.291 3.348 3.418 3.425 3.478 3.478 3.606 + 10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 22 Eu + 3.606 3.606 3.615 3.669 3.669 3.681 3.681 3.691 + 22 Eu 8 B2g 3 A1u 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu + 3.691 3.714 3.732 3.864 3.864 3.878 3.914 3.960 + 23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 3.986 3.986 4.020 4.020 4.080 4.082 4.117 4.140 + 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg + 4.140 4.275 4.361 4.418 4.448 4.448 4.479 4.479 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.542 4.564 4.769 4.772 4.772 4.808 4.917 4.921 + 19 A1g 8 A2g 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g + 4.960 4.960 5.056 5.076 5.166 5.218 5.218 5.250 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu + 5.250 5.289 5.305 5.364 5.817 5.817 5.855 5.858 + 29 Eu 10 B2u 9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u + 6.341 6.440 6.461 6.461 7.037 7.037 7.722 7.940 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 8.113 8.113 8.399 8.399 8.617 9.590 9.640 11.646 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 17.161 17.161 30.132 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.176881 0.513412 + 2 C -0.176881 0.513412 + 3 C -0.176881 0.513412 + 4 C -0.176881 0.513412 + 5 H 0.176881 -0.013412 + 6 H 0.176881 -0.013412 + 7 H 0.176881 -0.013412 + 8 H 0.176881 -0.013412 + -------------------------------------------------------- + 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 -21.5555 XY 0.0000 YY -21.5555 + XZ -0.0000 YZ -0.0000 ZZ -27.0089 + 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 -107.8160 XXXY 0.0000 XXYY -45.0094 + XYYY 0.0000 YYYY -107.8160 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.5380 XYZZ 0.0000 YYZZ -29.5380 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.3823 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan610:12:522021WedJan610:12:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@ + + Total job time: 145.11s(wall), 142.16s(cpu) + Wed Jan 6 10:12:52 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.log new file mode 100644 index 0000000..797b8f2 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.log @@ -0,0 +1,780 @@ + +Running Job 1 of 1 cbutadiene_square_sf_blyp.inp +qchem cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/ + 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 Dec 9 13:57:29 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem38993// + 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-TDDFT +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ + There are 64 shells and 200 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) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-12 yielded 2054 shell pairs + There are 20304 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + 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 10.376820 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: B88 Correlation: LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -40.5952676331 2.26e-02 + 2 -297.5404503720 1.00e+00 + 3 -296.3240653362 9.97e-01 + 4 -296.3025176991 9.96e-01 + 5 -300.2022635452 1.04e+00 + 6 -300.0426681239 1.04e+00 + 7 -298.1992976396 1.02e+00 + 8 -296.8263386129 9.86e-01 + 9 -277.2383145531 9.87e-01 + 10 1261.6042838779 2.85e+00 + 11 1028.2685170690 2.74e+00 + 12 1024.4336763198 2.74e+00 + 13 835.9676655741 2.57e+00 + 14 738.2125350349 2.43e+00 + 15 765.3951181923 2.45e+00 + 16 790.5581335836 2.42e+00 + 17 -5459.5620841969 3.95e+00 + 18 -5712.0298456506 3.81e+00 + 19 -6308.8958407311 3.62e+00 + 20 -4724.5540905170 4.47e+00 + 21 -1449.9348374852 3.55e+00 + 22 -60993.1962525661 9.53e+01 + 23 388.9914728853 1.36e+00 + 24 -313119.8254966681 4.95e+02 + 25 2755.2165692548 3.72e+01 + 26 35.5085349588 1.81e-01 + 27 -124.8273851060 4.32e-01 + 28 -162.7949171417 2.94e-01 + 29 -134.2615511881 5.69e-01 + 30 -8865.1262723654 3.72e+01 + 31 -6911.0992065529 3.04e+01 + 32 689.4193388514 2.13e+00 + 33 673.3599635040 2.06e+00 + 34 4292.4011548647 3.08e+01 + 35 -11047.1281380209 4.29e+01 + 36 1360.8761584636 7.17e+00 + 37 963.2507770135 5.94e+00 + 38 420.9966903626 3.22e+00 + 39 -10818.3363762254 4.70e+01 + 40 -9121.1549184440 3.91e+01 + 41 -7835.9402760099 3.23e+01 + 42 278.7349021251 1.76e+00 + 43 270.2399205329 1.51e+00 + 44 -126.0274529384 4.40e-01 + 45 151.5527451176 6.01e-01 + 46 7709.7624416896 1.74e+01 + 47 -2192.3790064418 5.33e+00 + 48 -1794.2543318966 4.25e+00 + 49 -1733.8902413557 2.36e+01 + 50 -3080.7579860485 5.08e+00 + 51 -4276.2673829989 6.13e+00 + 52 -6219.5929593209 8.29e+00 + 53 -4953.2809376511 8.27e+00 + 54 -935.8644768569 1.22e+00 + 55 213.8660576896 7.27e-01 + 56 1869.6868691194 9.50e+00 + 57 72265.2537863911 1.90e+02 + 58 495785.9749749738 1.45e+03 + 59-1617236.2415825489 1.57e+03 + 60 897457.6144438649 2.05e+03 + 61 -461.9009280009 1.09e+00 + 62 11114.4260449546 2.72e+01 + 63 6291.9597121143 1.15e+01 + 64 14.6940293492 2.92e-01 + 65 27.7198011260 3.13e-01 + 66 34.1949966956 3.31e-01 + 67 34.0815882460 3.16e-01 + 68 7.8879587699 2.67e-01 + 69 -793.8220047089 1.59e+00 + 70 -328.3690225124 3.93e-01 + 71 4370.8027421962 1.36e+01 + 72 1852.8925992033 8.98e+00 + 73 1650.2216899192 9.59e+00 + 74 -1728.8193113076 6.62e+00 + 75 -1532.5534706116 6.41e+00 + 76 -77.1962185615 4.27e+00 + 77 -201.6607962941 4.24e+00 + 78 -625.2458243140 3.43e+00 + 79 -305585.1545618853 1.09e+03 + 80 6942.0040706332 2.81e+01 + 81 3801.6901670415 1.32e+01 + 82 4479.0247373645 1.78e+01 + 83 -1064.9047975264 2.42e+00 + 84 -782.8530243824 1.29e+00 + 85 -791.0913137763 9.97e-01 + 86 75.9205809335 4.72e+00 + 87 -645.1848495872 1.36e+00 + 88 2289.6249210673 5.13e+00 + 89 2379.0292159202 6.21e+00 + 90 3187.9539843667 8.47e+00 + 91 -678902.6077171477 9.84e+02 + 92 -683845.8339951647 1.07e+03 + 93 -902309.8591171505 1.44e+03 + 94 -823688.6445223760 1.26e+03 + 95 -882667.9224225599 1.13e+03 + 96 -594013.5087530450 5.45e+02 + 97 -581182.4325349755 5.89e+02 + 98 -613185.7306897193 8.62e+02 + 99 -547638.1745889037 8.95e+02 + 100 648576.9417677107 1.60e+03 + 101 -147692.1471700662 6.28e+02 + 102 -17061.4194809938 6.98e+01 + 103 -490.8308256445 2.38e+01 + 104 68.7977012963 1.30e+00 + 105 -3054.4903218047 1.67e+00 + 106 -376.8300244192 2.86e-01 + 107 -220.0564476707 1.98e-01 + 108 -872.9287891551 9.70e-01 + 109 73464.5994504020 8.54e+01 + 110 105468.0009802246 1.19e+02 + 111 193412.2534958880 2.47e+02 + 112 138442.3156255529 1.77e+02 + 113 166762.3279779051 2.02e+02 + 114 29185.4904108103 3.22e+01 + 115 16422.7594226175 1.96e+01 + 116 15640.3413632143 1.84e+01 + 117 10158.7682980814 9.69e+00 + 118 24853.4659597057 2.64e+01 + 119 44942.7709010938 4.39e+01 + 120 -447.1551949805 3.75e-01 + 121 -79.0326707220 6.37e-02 + 122 -353.0466875274 2.05e+00 + 123 123.0536733454 1.35e+00 + 124 110.6229090164 1.36e+00 + 125 -22.7199324057 1.24e+00 + 126 -108.5676388251 1.15e+00 + 127 5032.7144587218 1.04e+01 + 128 365.2389807544 1.12e+00 + 129 -653.0474591028 1.91e+00 + 130 188.0146443732 1.06e+00 + 131 295454.5986719921 8.78e+02 + 132 -174.4922677797 1.15e-01 + 133 -154935.8917473819 8.78e+02 + 134 -155.7566047027 1.71e-01 + 135 -257.8550977726 4.79e-01 + 136 -3172.2723741484 7.64e+00 + 137 -164.5932997346 1.82e-01 + 138 74019.9103627884 1.92e+02 + 139 -970.7245423970 4.66e+00 + 140 151.5370178644 2.28e+00 + 141 -1956.5335814701 4.88e+00 + 142 176228.1289253406 6.68e+02 + 143 -1079.2402315079 2.84e+01 + 144 -1669.5336178173 2.35e+01 + 145 -2507.6820627116 9.52e+00 + 146 -151.9848384995 2.17e+00 + 147 3522.0317645828 7.96e+00 + 148 3276.6778271180 4.20e+00 + 149 -140.4029509099 1.68e-01 + 150 -2101.6542836070 4.04e+00 + 151 -2300.2640047825 4.58e+00 + 152 -2938.6582209428 6.97e+00 + 153 -169.6290176044 2.41e-01 + 154 -104.3533714600 2.57e-01 + 155 -585.1786057348 7.41e-01 + 156 -66.1347218947 1.94e-01 + 157 184132.4277905463 3.54e+02 + 158 -107.0308599138 1.62e-01 + 159 -185.1783778169 1.20e-01 + 160 1639669.6114314790 2.92e+03 + 161 47.6809312287 4.56e-01 + 162 33936.4613224005 5.80e+01 + 163 9928.9487721578 1.81e+01 + 164 199.1836011442 5.61e-01 + 165 -177.7525817630 2.52e-01 + 166 2274.9643224046 1.02e+01 + 167 1233.4269657128 4.29e+00 + 168 34.6411432307 4.42e-01 + 169 10433.0490428664 4.44e+01 + 170 2061.8048704884 8.64e+00 + 171 1095.6641418042 9.07e+00 + 172 3215.6916682569 1.81e+01 + 173 4.6736700449 8.20e+00 + 174 -141.6422073085 6.21e-02 + 175 -1472.7466144918 8.55e+00 + 176 -9471.3637117049 6.89e+01 + 177 12316.6235152406 7.16e+01 + 178 -3130.4944496977 2.68e+01 + 179 12457.7001282455 9.42e+01 + 180 -1407.2509775347 4.30e+00 + 181 -1493.8802365318 2.74e+00 + 182 -1008.5763187187 1.71e+00 + 183 -965.8153583685 1.49e+00 + 184 -132.6374803496 1.03e-01 + 185 -147.4151367302 2.24e-02 + 186 58606.7388938696 4.34e+02 + 187 6162.8462084984 2.34e+01 + 188 3745.4373069708 1.20e+01 + 189 3012.9943878337 9.92e+00 + 190 2646.3369789093 8.76e+00 + 191 2734.4253111878 8.90e+00 + 192 2881.0440511456 9.48e+00 + 193 2829.0234743423 9.21e+00 + 194 1612.0155771123 5.49e+00 + 195 2170.8124073850 7.91e+00 + 196 2731.9465384173 1.01e+01 + 197 -45.1371436241 2.09e+00 + 198 395.7704812183 4.56e+00 + 199 -157.7905982191 5.40e-02 + 200 -640.9056123462 2.42e+00 + 201 -24.1968257638 2.91e-01 + 202 -64.0541211848 3.14e-01 + 203 -62.5667032687 3.29e-01 + 204 -276084.4062090113 2.76e+03 + 205 -13817.0760846707 3.43e+02 + 206 -142.2226080933 7.81e-02 + 207 -784.3673308513 1.34e+01 + 208 -758.0409836040 2.41e+00 + 209 -24153.7717411013 1.72e+03 + 210 -212.2548932396 6.94e-01 + 211 -77565.0762480652 2.36e+03 + 212 -540.5686947767 2.78e+00 + 213 -676.1471434562 3.36e+00 + 214 18527.0402029870 2.12e+01 + 215 -77.8740110284 1.83e-01 + 216 -289.4478149299 2.19e-01 + 217 273.8363720893 8.54e-01 + 218 239.4815395868 8.63e-01 + 219 -182.2497909628 2.24e-01 + 220 -119.2244047915 5.68e-02 + 221 -121.2841652745 7.66e-02 + 222 -731.8052644822 2.00e+00 + 223 -1586.4959894639 1.48e+00 + 224 -817.6373994506 1.10e+00 + 225 -2918.9349786265 2.33e+00 + 226 -87.5884922552 4.82e-01 + 227 -1660.3904999292 1.41e+00 + 228 -296.1296163270 5.08e-01 + 229 -122.5358894157 5.32e-01 + 230 309.6834505063 6.12e-01 + 231 197.7298222004 7.02e-01 + 232 -52.9622273274 6.18e-01 + 233 -158.2054582633 1.05e-01 + 234 -1404.0508783466 3.84e+00 + 235 -2271.7957811855 1.68e+00 + 236 -163.7727922890 1.03e-01 + 237 884.4559432176 1.20e+00 + 238 96.4103924585 4.10e-01 + 239 622.1985316633 1.13e+00 + 240 9975.0520057127 1.29e+01 + 241 1147.2746634477 1.71e+00 + 242 681.9661892380 1.14e+00 + 243 -94.4006378566 2.31e-01 + 244 -42.7525554534 1.99e-01 + 245 20136.2819256616 2.43e+01 + 246 666.8933798463 1.48e+00 + 247 445.7083178680 9.90e-01 + 248 -147.0306460635 6.79e-02 + 249 -353.6422629745 8.61e-01 + 250 -381.3574276833 6.41e-01 + 251 -23002.8061670279 2.58e+01 + 252 -145.4656745659 3.18e-02 + 253 -22332.0415211696 2.30e+01 + 254 -31117.0915887298 3.19e+01 + 255 -28418.6416722219 2.91e+01 + 256 -29276.5196157906 2.98e+01 + 257 -30602.4606414911 3.13e+01 + 258 -22611.3512861123 2.27e+01 + 259 -32302.5815270226 3.25e+01 + 260 -53025.3303714860 5.15e+01 + 261 -41063.2559386714 4.17e+01 + 262 -44085.7007376620 4.38e+01 + 263 -46662.5165332216 4.58e+01 + 264 -50521.1856932606 5.74e+01 + 265 -53058.4850161093 5.98e+01 + 266 -25838.4123642920 2.63e+01 + 267 -28678.4894441176 2.85e+01 + 268 223.1003312662 3.66e-01 + 269 -73.4050072838 6.23e-02 + 270 -62637.3357589495 2.28e+02 + 271 -270.3216963190 1.61e+00 + 272 110440.4720559994 6.18e+02 + 273 -132.4332072853 2.85e-02 + 274 -143.1240933530 2.44e-02 + 275 -154.1751889055 7.16e-03 + 276 -154.4288848079 3.30e-03 + 277 -154.5302923777 2.44e-03 + 278 -154.6569506949 6.40e-05 + 279 -154.6570401277 2.51e-05 + 280 -154.6570521049 2.63e-06 + 281 -154.6570521529 3.94e-07 + 282 -154.6570522573 6.81e-08 + 283 -154.6570523532 1.52e-08 + 284 -154.6570523914 3.12e-09 + 285 -154.6570524001 5.88e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 432.37s wall 436.00s + = 2.003742286 + SCF energy in the final basis set = -154.6570524001 + Total energy in the final basis set = -154.6570524001 + + 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 20 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.3498 + Total energy for state 1: -154.60744958 au + : 0.0060 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.3498 + Total energy for state 2: -154.60744958 au + : 1.0037 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3498 + Total energy for state 3: -154.60744958 au + : 1.0037 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.3498 + Total energy for state 4: -154.60744958 au + : 0.0060 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 5.3427 + Total energy for state 5: -154.46071070 au + : 1.0036 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 5.3427 + Total energy for state 6: -154.46071070 au + : 1.0036 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 5.7940 + Total energy for state 7: -154.44412608 au + : 1.0036 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 5.7940 + Total energy for state 8: -154.44412608 au + : 1.0036 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 5.7940 + Total energy for state 9: -154.44412608 au + : 1.0036 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 5.7940 + Total energy for state 10: -154.44412608 au + : 1.0036 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 5.8949 + Total energy for state 11: -154.44041860 au + : 1.0059 + D( 12) --> S( 2) amplitude = 1.0000 + + Excited state 12: excitation energy (eV) = 5.8949 + Total energy for state 12: -154.44041860 au + : 1.0059 + D( 13) --> S( 2) amplitude = 1.0000 + + Excited state 13: excitation energy (eV) = 5.8949 + Total energy for state 13: -154.44041860 au + : 1.0059 + D( 12) --> S( 1) amplitude = 1.0000 + + Excited state 14: excitation energy (eV) = 5.8949 + Total energy for state 14: -154.44041860 au + : 1.0059 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 15: excitation energy (eV) = 6.1003 + Total energy for state 15: -154.43286923 au + : 1.0035 + S( 1) --> V( 4) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 6.1003 + Total energy for state 16: -154.43286923 au + : 1.0035 + S( 2) --> V( 4) amplitude = 1.0000 alpha + + Excited state 17: excitation energy (eV) = 6.1023 + Total energy for state 17: -154.43279599 au + : 1.0037 + S( 1) --> V( 5) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 6.1023 + Total energy for state 18: -154.43279599 au + : 1.0037 + S( 2) --> V( 5) amplitude = 1.0000 alpha + + Excited state 19: excitation energy (eV) = 6.4965 + Total energy for state 19: -154.41831203 au + : 1.0050 + D( 11) --> S( 2) amplitude = 1.0000 + + Excited state 20: excitation energy (eV) = 6.4965 + Total energy for state 20: -154.41831203 au + : 1.0050 + D( 11) --> S( 1) amplitude = 1.0000 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.34s + System time 0.00s + Wall time 0.85s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.925 -9.925 -9.925 -9.925 -0.801 -0.578 -0.578 -0.467 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.461 -0.349 -0.340 -0.318 -0.318 -0.151 -0.151 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.024 0.043 0.058 0.058 0.069 0.148 0.149 0.149 + 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.216 0.224 0.241 0.290 0.290 0.295 0.295 0.301 + 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g + 0.326 0.373 0.413 0.413 0.419 0.429 0.429 0.454 + 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.478 0.515 0.562 0.656 0.656 0.672 0.672 0.692 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 0.804 0.851 0.869 0.874 0.940 0.940 0.943 0.950 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 0.950 0.958 1.012 1.012 1.097 1.097 1.101 1.111 + 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g + 1.199 1.219 1.221 1.256 1.256 1.262 1.262 1.355 + 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g + 1.362 1.494 1.511 1.532 1.548 1.608 1.608 1.706 + 4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg + 1.706 1.783 1.872 2.060 2.060 2.283 2.284 2.293 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu + 2.293 2.302 2.307 2.314 2.384 2.395 2.499 2.499 + 16 Eu 5 B2u 11 B1g 13 A1g 7 A2u 6 B2g 17 Eu 17 Eu + 2.547 2.547 2.664 2.664 2.677 2.711 2.762 2.790 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g + 2.796 2.796 2.847 2.897 2.897 2.920 2.990 2.990 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 9 Eg 9 Eg + 2.990 3.013 3.044 3.044 3.044 3.056 3.091 3.091 + 3 B1u 6 B2u 2 A1u 20 Eu 20 Eu 13 B1g 10 Eg 10 Eg + 3.172 3.204 3.233 3.289 3.289 3.400 3.414 3.414 + 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu + 3.445 3.474 3.474 3.474 3.481 3.491 3.491 3.506 + 3 A1u 11 Eg 11 Eg 9 A2u 17 A1g 23 Eu 23 Eu 7 B2u + 3.532 3.673 3.673 3.681 3.721 3.777 3.800 3.800 + 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg + 3.817 3.817 3.869 3.908 3.944 3.956 3.956 4.069 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.151 4.212 4.260 4.260 4.267 4.267 4.331 4.386 + 9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g + 4.541 4.543 4.543 4.598 4.696 4.727 4.773 4.773 + 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu + 4.853 4.869 4.977 5.003 5.003 5.043 5.043 5.074 + 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g + 5.096 5.153 5.592 5.592 5.617 5.635 6.110 6.220 + 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g + 6.232 6.232 6.804 6.804 7.445 7.690 7.851 7.851 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.115 8.115 8.322 9.299 9.311 11.336 16.732 16.732 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 29.451 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- + -9.918 -9.918 -9.918 -9.918 -0.784 -0.559 -0.559 -0.460 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.448 -0.339 -0.311 -0.311 -0.295 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.101 -0.101 0.045 0.062 0.062 0.073 0.073 0.154 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu + 0.154 0.158 0.220 0.242 0.247 0.305 0.305 0.319 + 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g + 0.319 0.319 0.327 0.400 0.423 0.423 0.425 0.434 + 2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.434 0.464 0.484 0.531 0.590 0.662 0.662 0.688 + 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.688 0.714 0.810 0.855 0.877 0.886 0.947 0.947 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 0.954 0.968 0.975 0.975 1.016 1.016 1.103 1.112 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 3 A2g + 1.115 1.115 1.226 1.227 1.229 1.262 1.262 1.283 + 12 Eu 12 Eu 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg + 1.283 1.373 1.392 1.498 1.542 1.542 1.554 1.621 + 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu + 1.621 1.742 1.742 1.792 1.893 2.070 2.070 2.308 + 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u + 2.312 2.312 2.315 2.324 2.327 2.345 2.405 2.408 + 16 Eu 16 Eu 6 A2u 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g + 2.509 2.509 2.577 2.577 2.683 2.683 2.702 2.711 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 2.794 2.796 2.816 2.816 2.866 2.922 2.922 2.951 + 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u + 3.013 3.015 3.015 3.043 3.063 3.075 3.075 3.084 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.117 3.117 3.178 3.244 3.252 3.299 3.299 3.404 + 10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g + 3.428 3.428 3.453 3.485 3.497 3.497 3.501 3.501 + 22 Eu 22 Eu 3 A1u 17 A1g 23 Eu 23 Eu 11 Eg 11 Eg + 3.518 3.527 3.559 3.676 3.676 3.699 3.722 3.780 + 9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 3.827 3.827 3.828 3.828 3.897 3.908 3.949 3.977 + 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg + 3.977 4.078 4.177 4.216 4.266 4.266 4.288 4.288 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.337 4.387 4.556 4.556 4.572 4.616 4.703 4.747 + 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g + 4.776 4.776 4.872 4.886 4.994 5.022 5.022 5.048 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu + 5.048 5.080 5.132 5.155 5.596 5.596 5.620 5.658 + 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u + 6.117 6.223 6.247 6.247 6.811 6.811 7.466 7.702 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 7.861 7.861 8.136 8.136 8.342 9.309 9.319 11.345 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 16.742 16.742 29.462 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.118868 0.513132 + 2 C -0.118868 0.513132 + 3 C -0.118868 0.513132 + 4 C -0.118868 0.513132 + 5 H 0.118868 -0.013132 + 6 H 0.118868 -0.013132 + 7 H 0.118868 -0.013132 + 8 H 0.118868 -0.013132 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -22.0926 XY -0.0000 YY -22.0926 + XZ -0.0000 YZ -0.0000 ZZ -26.8157 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY -0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -113.3676 XXXY -0.0000 XXYY -45.7149 + XYYY -0.0000 YYYY -113.3676 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.7877 XYZZ 0.0000 YYZZ -29.7877 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1693 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:04:482020WedDec914:04:482020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@ + + Total job time: 438.38s(wall), 433.10s(cpu) + Wed Dec 9 14:04:48 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +