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