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. * * * *************************************************************