Running Job 1 of 1 CBD_sf_td_wB97X-V_avtz.inp qchem CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Wed Apr 14 13:25:47 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37667// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-wB97X-V $end $molecule 0 3 C 0.000000 1.017702 0.000000 C 1.017702 -0.000000 0.000000 C -1.017702 0.000000 0.000000 C -0.000000 -1.017702 0.000000 H 0.000000 2.092429 0.000000 H 2.092429 -0.000000 0.000000 H -0.000000 -2.092429 0.000000 H -2.092429 0.000000 0.000000 $end $rem JOBTYPE = sp METHOD = wB97X-V BASIS = aug-cc-pVTZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0177020000 -0.0000000000 0.0000000000 2 C 0.0000000000 1.0177020000 -0.0000000000 3 C -0.0000000000 -1.0177020000 0.0000000000 4 C -1.0177020000 0.0000000000 -0.0000000000 5 H 2.0924290000 -0.0000000000 0.0000000000 6 H 0.0000000000 2.0924290000 -0.0000000000 7 H -2.0924290000 0.0000000000 -0.0000000000 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.44981958 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVTZ There are 92 shells and 276 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.439248 C ( 3) 1.439248 2.035404 C ( 4) 2.035404 1.439248 1.439248 H ( 5) 1.074727 2.326795 2.326795 3.110131 H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) H ( 8) 2.959141 A cutoff of 1.0D-12 yielded 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.12E-06 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF Correlation: 1.0000 wB97X-V Using SG-2 standard quadrature grid Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 Grid used for NLC: SG-1 standard quadrature ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.8465020122 1.20e-02 2 -154.6427020420 7.86e-04 3 -154.6608618621 4.80e-04 4 -154.6692404816 6.96e-05 5 -154.6694945417 7.81e-06 6 -154.6694999750 2.57e-06 7 -154.6695007214 6.97e-07 8 -154.6695007758 1.24e-07 9 -154.6695007753 1.71e-08 10 -154.6695007958 3.79e-09 11 -154.6695007982 1.24e-09 12 -154.6695007847 1.73e-09 13 -154.6695007660 6.24e-09 14 -154.6695007721 2.41e-09 15 -154.6695007839 1.73e-09 16 -154.6695007799 1.09e-09 17 -154.6695007803 1.67e-09 18 -154.6695007794 2.08e-09 19 -154.6695007892 1.40e-09 20 -154.6695007762 3.38e-09 21 -154.6695007927 1.08e-09 22 -154.6695007879 2.79e-09 23 -154.6695007926 1.23e-09 24 -154.6695007942 2.13e-09 25 -154.6695007810 1.33e-09 26 -154.6695007803 4.28e-09 27 -154.6695007806 1.77e-09 28 -154.6695007899 8.98e-10 Convergence criterion met --------------------------------------- SCF time: CPU 396.02s wall 413.00s = 2.005185329 SCF energy in the final basis set = -154.6695007899 Total energy in the final basis set = -154.6695007899 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 NRoots was altered as: 8 --> 10 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 10 0.004505 0.000709 2 0 10 0.001457 0.000224 3 0 10 0.000466 0.000089 4 1 9 0.000209 0.000050 5 4 6 0.000067 0.000019 6 4 6 0.000036 0.000009 7 6 4 0.000019 0.000004 8 6 4 0.000009 0.000003 9 10 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.7431 Total energy for state 1: -154.64219264 au : 0.0247 S( 1) --> S( 1) amplitude = 0.6924 alpha S( 2) --> S( 2) amplitude = 0.6924 alpha Excited state 2: excitation energy (eV) = 0.7696 Total energy for state 2: -154.64121945 au : 2.0081 S( 1) --> S( 1) amplitude = 0.6956 alpha S( 2) --> S( 2) amplitude = -0.6956 alpha Excited state 3: excitation energy (eV) = 1.3148 Total energy for state 3: -154.62118394 au : 0.0119 S( 1) --> S( 2) amplitude = 0.6975 alpha S( 2) --> S( 1) amplitude = -0.6975 alpha Excited state 4: excitation energy (eV) = 1.4049 Total energy for state 4: -154.61787274 au : 0.0096 S( 1) --> S( 2) amplitude = 0.6978 alpha S( 2) --> S( 1) amplitude = 0.6978 alpha Excited state 5: excitation energy (eV) = 4.9348 Total energy for state 5: -154.48815068 au : 1.0101 S( 2) --> V( 1) amplitude = 0.9140 alpha S( 2) --> V( 14) amplitude = -0.3688 alpha Excited state 6: excitation energy (eV) = 4.9348 Total energy for state 6: -154.48815068 au : 1.0101 S( 1) --> V( 1) amplitude = 0.9140 alpha S( 1) --> V( 14) amplitude = -0.3688 alpha Excited state 7: excitation energy (eV) = 5.2822 Total energy for state 7: -154.47538461 au : 1.0155 S( 1) --> V( 2) amplitude = 0.6122 alpha S( 1) --> V( 7) amplitude = -0.3027 alpha S( 2) --> V( 3) amplitude = 0.6122 alpha S( 2) --> V( 8) amplitude = 0.3027 alpha Excited state 8: excitation energy (eV) = 5.3683 Total energy for state 8: -154.47221895 au : 1.0095 S( 1) --> V( 2) amplitude = 0.6233 alpha S( 1) --> V( 7) amplitude = -0.2815 alpha S( 2) --> V( 3) amplitude = -0.6233 alpha S( 2) --> V( 8) amplitude = -0.2815 alpha Excited state 9: excitation energy (eV) = 5.4313 Total energy for state 9: -154.46990449 au : 1.0097 S( 1) --> V( 3) amplitude = 0.6127 alpha S( 1) --> V( 8) amplitude = 0.3190 alpha S( 2) --> V( 2) amplitude = 0.6127 alpha S( 2) --> V( 7) amplitude = -0.3190 alpha Excited state 10: excitation energy (eV) = 5.5152 Total energy for state 10: -154.46681976 au : 1.0058 S( 1) --> V( 3) amplitude = -0.6247 alpha S( 1) --> V( 8) amplitude = -0.2978 alpha S( 2) --> V( 2) amplitude = 0.6247 alpha S( 2) --> V( 7) amplitude = -0.2978 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 888.87s System time 0.00s Wall time 893.61s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.291 -10.290 -10.290 -10.290 -1.025 -0.779 -0.779 -0.641 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.637 -0.511 -0.506 -0.469 -0.469 -0.278 -0.278 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.031 0.038 0.038 0.050 0.091 0.101 0.108 0.108 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu 0.110 0.111 0.115 0.115 0.127 0.134 0.139 0.139 1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu 0.161 0.167 0.210 0.210 0.235 0.243 0.243 0.257 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.268 0.285 0.299 0.312 0.312 0.322 0.322 0.323 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g 0.330 0.346 0.372 0.379 0.379 0.382 0.400 0.400 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu 0.419 0.437 0.437 0.457 0.458 0.458 0.470 0.473 10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g 0.482 0.486 0.492 0.492 0.520 0.542 0.552 0.563 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg 0.563 0.579 0.627 0.646 0.646 0.657 0.693 0.701 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g 0.703 0.703 0.721 0.721 0.751 0.800 0.812 0.812 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu 0.828 0.835 0.867 0.885 0.886 0.888 0.888 0.901 2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 7 Eg 7 Eg 17 Eu 0.901 0.933 0.948 0.965 0.974 0.974 0.998 0.998 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu 1.010 1.055 1.055 1.062 1.076 1.090 1.090 1.127 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 6 B2u 13 B1g 1.129 1.129 1.139 1.157 1.157 1.198 1.201 1.201 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg 1.227 1.227 1.275 1.276 1.309 1.335 1.364 1.364 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu 1.367 1.370 1.441 1.441 1.452 1.467 1.486 1.506 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg 1.506 1.574 1.614 1.623 1.623 1.627 1.695 1.710 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu 1.710 1.738 1.757 1.757 1.771 1.779 1.846 1.863 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg 1.863 1.868 1.868 1.887 1.955 1.955 1.955 1.990 13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 18 B1g 1.997 2.062 2.097 2.097 2.142 2.142 2.228 2.263 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u 2.272 2.275 2.275 2.450 2.474 2.518 2.567 2.708 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu 2.708 2.770 2.771 2.924 2.924 2.926 2.938 3.008 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g 3.020 3.026 3.036 3.072 3.072 3.160 3.186 3.186 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu 3.274 3.274 3.311 3.330 3.345 3.363 3.363 3.365 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g 3.389 3.405 3.405 3.511 3.549 3.549 3.595 3.595 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu 3.598 3.636 3.702 3.713 3.716 3.716 3.724 3.724 24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu 3.746 3.799 3.799 3.827 3.887 3.894 3.963 3.966 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg 3.966 4.012 4.012 4.088 4.088 4.104 4.137 4.142 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u 4.255 4.334 4.334 4.356 4.356 4.408 4.423 4.433 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g 4.532 4.532 4.571 4.630 4.755 4.755 4.774 4.835 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g 4.846 4.849 4.902 4.922 4.922 5.131 5.136 5.246 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g 5.291 5.291 5.414 5.414 5.538 5.633 5.664 5.664 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu 5.734 5.965 6.021 6.021 6.197 6.634 6.634 6.868 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g 7.387 14.285 15.074 16.472 16.472 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu Beta MOs, Unrestricted -- Occupied -- -10.285 -10.285 -10.285 -10.284 -1.003 -0.752 -0.752 -0.632 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.622 -0.494 -0.460 -0.460 -0.422 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- 0.009 0.009 0.034 0.039 0.039 0.051 0.096 0.103 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 0.110 0.110 0.114 0.126 0.126 0.129 0.133 0.136 5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g 0.141 0.141 0.169 0.213 0.213 0.219 0.239 0.249 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu 0.249 0.262 0.273 0.286 0.304 0.315 0.315 0.325 8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g 0.328 0.328 0.336 0.348 0.374 0.384 0.384 0.399 3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 0.407 0.407 0.420 0.442 0.442 0.461 0.461 0.467 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 0.473 0.480 0.487 0.492 0.495 0.495 0.528 0.543 4 B2g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 0.555 0.568 0.568 0.582 0.630 0.649 0.649 0.656 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 0.694 0.706 0.706 0.707 0.729 0.729 0.755 0.813 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 0.816 0.816 0.844 0.852 0.881 0.889 0.891 0.892 16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 13 A1g 7 Eg 0.892 0.901 0.901 0.936 0.951 0.975 0.982 0.982 7 Eg 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 1.006 1.006 1.014 1.058 1.058 1.063 1.077 1.093 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 1.093 1.126 1.131 1.131 1.142 1.170 1.170 1.204 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 1.204 1.204 1.227 1.227 1.275 1.281 1.314 1.334 10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 1.366 1.366 1.372 1.377 1.446 1.446 1.456 1.470 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 1.494 1.526 1.526 1.574 1.624 1.630 1.630 1.635 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 1.706 1.717 1.717 1.741 1.763 1.763 1.783 1.788 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 1.855 1.872 1.872 1.876 1.876 1.894 1.961 1.963 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu 1.963 1.996 1.999 2.070 2.106 2.106 2.147 2.147 27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 2.241 2.273 2.282 2.282 2.284 2.469 2.481 2.519 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g 2.591 2.719 2.719 2.778 2.778 2.945 2.951 2.953 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg 2.953 3.022 3.035 3.054 3.056 3.078 3.078 3.171 15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 3.200 3.200 3.292 3.292 3.318 3.335 3.368 3.370 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 3.382 3.382 3.406 3.425 3.425 3.522 3.565 3.565 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 3.606 3.606 3.609 3.656 3.723 3.723 3.735 3.735 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg 3.740 3.740 3.753 3.810 3.810 3.834 3.899 3.899 35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g 3.984 3.988 3.988 4.016 4.016 4.093 4.093 4.115 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 4.158 4.166 4.270 4.338 4.338 4.368 4.368 4.415 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 4.436 4.449 4.549 4.549 4.580 4.634 4.760 4.760 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 4.776 4.840 4.849 4.862 4.921 4.922 4.922 5.141 15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g 5.144 5.245 5.304 5.304 5.420 5.420 5.541 5.639 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 5.668 5.668 5.738 5.981 6.028 6.028 6.201 6.638 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 6.638 6.873 7.392 14.294 15.085 16.482 16.482 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.549600 0.518765 2 C -0.549600 0.518765 3 C -0.549600 0.518765 4 C -0.549600 0.518765 5 H 0.549600 -0.018765 6 H 0.549600 -0.018765 7 H 0.549600 -0.018765 8 H 0.549600 -0.018765 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0000 Y 0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -21.7897 XY -0.0000 YY -21.7897 XZ -0.0000 YZ 0.0000 ZZ -27.2455 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY -0.0000 XYY -0.0000 YYY 0.0000 XXZ -0.0000 XYZ -0.0000 YYZ -0.0000 XZZ -0.0000 YZZ 0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -110.3408 XXXY -0.0000 XXYY -45.8687 XYYY -0.0000 YYYY -110.3408 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -30.6890 XYZZ 0.0000 YYZZ -30.6890 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4018 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:47:352021WedApr1413:47:352021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ Total job time: 1308.00s(wall), 1286.13s(cpu) Wed Apr 14 13:47:35 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************