Running Job 1 of 1 AVTZ/CBD_sf_td_bhhlyp_avtz.inp qchem AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ 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 Jan 25 11:41:49 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem40806// 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 -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 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) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-12 yielded 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.19E-06 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 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: 0.5000 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 -155.6487413364 1.23e-02 2 -154.5475667217 9.91e-04 3 -154.5663864362 7.61e-04 4 -154.5892396056 8.79e-05 5 -154.5895907495 1.17e-05 6 -154.5895994422 4.07e-06 7 -154.5896012313 1.04e-06 8 -154.5896013325 2.06e-07 9 -154.5896013652 3.78e-08 10 -154.5896013569 6.22e-09 11 -154.5896013582 1.74e-09 12 -154.5896013904 2.58e-09 13 -154.5896013595 1.35e-09 14 -154.5896013964 1.93e-09 15 -154.5896013579 2.40e-09 16 -154.5896013222 6.06e-09 17 -154.5896013781 8.54e-10 Convergence criterion met --------------------------------------- SCF time: CPU 131.57s wall 132.00s = 2.008683796 SCF energy in the final basis set = -154.5896013781 Total energy in the final basis set = -154.5896013781 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 0.007466 0.000725 2 0 20 0.001862 0.000439 3 0 20 0.000655 0.000241 4 4 16 0.000972 0.000620 5 9 11 0.000228 0.000116 6 12 8 0.000250 0.000152 7 15 5 0.000094 0.000044 8 18 2 0.000026 0.000013 9 18 2 0.000009 0.000002 10 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) = -1.0049 Total energy for state 1: -154.62653050 au : 0.0285 S( 2) --> S( 1) amplitude = 0.9751 alpha Excited state 2: excitation energy (eV) = 0.5353 Total energy for state 2: -154.56992978 au : 2.0172 S( 1) --> S( 1) amplitude = -0.6738 alpha S( 2) --> S( 2) amplitude = 0.7060 alpha S( 2) --> V( 13) amplitude = -0.1747 alpha Excited state 3: excitation energy (eV) = 1.7268 Total energy for state 3: -154.52614082 au : 0.0256 S( 1) --> S( 1) amplitude = 0.7248 alpha S( 2) --> S( 2) amplitude = 0.6724 alpha Excited state 4: excitation energy (eV) = 3.4097 Total energy for state 4: -154.46429559 au : 0.0410 S( 1) --> S( 2) amplitude = 0.9509 alpha S( 1) --> V( 13) amplitude = -0.2135 alpha S( 2) --> S( 1) amplitude = 0.1739 alpha Excited state 5: excitation energy (eV) = 3.5908 Total energy for state 5: -154.45764082 au : 1.0102 S( 2) --> V( 1) amplitude = 0.9709 alpha S( 2) --> V( 14) amplitude = 0.2230 alpha Excited state 6: excitation energy (eV) = 3.8986 Total energy for state 6: -154.44633207 au : 1.0107 S( 2) --> V( 2) amplitude = 0.9143 alpha S( 2) --> V( 7) amplitude = 0.3359 alpha Excited state 7: excitation energy (eV) = 4.0192 Total energy for state 7: -154.44189907 au : 1.0108 S( 2) --> V( 3) amplitude = 0.9535 alpha S( 2) --> V( 9) amplitude = 0.2691 alpha Excited state 8: excitation energy (eV) = 4.3732 Total energy for state 8: -154.42888836 au : 1.0203 D( 13) --> S( 1) amplitude = 0.9719 Excited state 9: excitation energy (eV) = 4.6574 Total energy for state 9: -154.41844527 au : 1.0091 S( 2) --> V( 5) amplitude = 0.9942 alpha Excited state 10: excitation energy (eV) = 4.6685 Total energy for state 10: -154.41803597 au : 1.0106 S( 2) --> V( 4) amplitude = 0.9455 alpha S( 2) --> V( 11) amplitude = -0.2956 alpha Excited state 11: excitation energy (eV) = 4.7988 Total energy for state 11: -154.41324803 au : 1.0098 D( 12) --> S( 1) amplitude = -0.5529 S( 2) --> V( 12) amplitude = 0.5793 alpha S( 2) --> V( 20) amplitude = 0.5656 alpha Excited state 12: excitation energy (eV) = 4.9708 Total energy for state 12: -154.40692755 au : 1.0102 S( 2) --> V( 6) amplitude = 0.2265 alpha S( 2) --> V( 8) amplitude = 0.9378 alpha S( 2) --> V( 22) amplitude = 0.1761 alpha Excited state 13: excitation energy (eV) = 5.2352 Total energy for state 13: -154.39721213 au : 1.0103 S( 2) --> V( 6) amplitude = 0.9648 alpha S( 2) --> V( 8) amplitude = -0.2298 alpha Excited state 14: excitation energy (eV) = 5.2770 Total energy for state 14: -154.39567669 au : 1.0115 S( 2) --> V( 2) amplitude = -0.3471 alpha S( 2) --> V( 7) amplitude = 0.7897 alpha S( 2) --> V( 15) amplitude = 0.1629 alpha S( 2) --> V( 18) amplitude = 0.1512 alpha S( 2) --> V( 19) amplitude = 0.4192 alpha Excited state 15: excitation energy (eV) = 5.7699 Total energy for state 15: -154.37756038 au : 1.0046 S( 2) --> V( 10) amplitude = 0.9870 alpha Excited state 16: excitation energy (eV) = 5.8076 Total energy for state 16: -154.37617485 au : 1.0106 S( 2) --> V( 3) amplitude = -0.2785 alpha S( 2) --> V( 9) amplitude = 0.9381 alpha S( 2) --> V( 23) amplitude = -0.1593 alpha Excited state 17: excitation energy (eV) = 5.9046 Total energy for state 17: -154.37261062 au : 1.0061 S( 2) --> S( 2) amplitude = 0.2135 alpha S( 2) --> V( 13) amplitude = 0.9681 alpha Excited state 18: excitation energy (eV) = 5.9148 Total energy for state 18: -154.37223716 au : 1.0133 S( 1) --> V( 1) amplitude = 0.9281 alpha S( 1) --> V( 14) amplitude = 0.2248 alpha S( 2) --> V( 4) amplitude = 0.1566 alpha S( 2) --> V( 11) amplitude = 0.2131 alpha Excited state 19: excitation energy (eV) = 6.1485 Total energy for state 19: -154.36364706 au : 1.0295 D( 11) --> S( 1) amplitude = 0.9524 S( 2) --> V( 11) amplitude = -0.1811 alpha Excited state 20: excitation energy (eV) = 6.1761 Total energy for state 20: -154.36263554 au : 1.0152 D( 10) --> S( 1) amplitude = 0.1896 D( 13) --> S( 2) amplitude = -0.3685 S( 1) --> V( 2) amplitude = 0.7982 alpha S( 1) --> V( 7) amplitude = 0.3286 alpha S( 2) --> V( 16) amplitude = 0.1817 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 575.43s System time 0.00s Wall time 583.28s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.608 -10.608 -10.607 -10.607 -1.007 -0.796 -0.715 -0.605 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192 3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.010 0.019 0.020 0.036 0.062 0.069 0.075 0.081 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u 0.083 0.086 0.089 0.092 0.101 0.106 0.112 0.114 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u 0.132 0.149 0.169 0.176 0.187 0.201 0.224 0.225 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g 0.229 0.246 0.264 0.268 0.279 0.281 0.284 0.284 3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 4 B1u 11 Ag 0.287 0.300 0.326 0.334 0.338 0.342 0.343 0.378 3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u 0.382 0.391 0.408 0.410 0.423 0.427 0.436 0.439 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u 0.444 0.457 0.457 0.458 0.480 0.500 0.509 0.514 4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g 0.525 0.542 0.575 0.589 0.614 0.644 0.653 0.662 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u 0.669 0.669 0.670 0.682 0.711 0.745 0.760 0.784 14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.801 0.806 0.812 0.842 0.847 0.848 0.849 0.861 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u 0.875 0.879 0.918 0.924 0.928 0.938 0.957 0.961 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u 0.970 1.008 1.009 1.011 1.015 1.034 1.052 1.076 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u 1.076 1.094 1.094 1.111 1.119 1.150 1.150 1.152 18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g 1.167 1.187 1.232 1.236 1.278 1.289 1.293 1.310 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag 1.321 1.344 1.369 1.415 1.421 1.430 1.438 1.469 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g 1.476 1.549 1.570 1.572 1.599 1.608 1.656 1.671 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u 1.673 1.683 1.711 1.729 1.744 1.752 1.785 1.806 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u 1.821 1.834 1.850 1.855 1.896 1.921 1.946 1.952 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g 1.953 2.017 2.024 2.091 2.092 2.122 2.185 2.210 12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u 2.220 2.243 2.268 2.290 2.445 2.545 2.564 2.672 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g 2.779 2.788 2.825 2.858 2.915 2.939 2.966 2.985 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 3.003 3.005 3.036 3.095 3.111 3.114 3.137 3.226 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.252 3.291 3.298 3.314 3.325 3.328 3.360 3.361 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.392 3.406 3.437 3.484 3.527 3.548 3.571 3.576 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g 3.578 3.636 3.655 3.665 3.687 3.716 3.746 3.766 34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u 3.813 3.836 3.847 3.848 3.870 3.887 3.952 3.953 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u 3.968 3.987 3.998 4.056 4.103 4.105 4.143 4.151 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u 4.239 4.278 4.348 4.372 4.372 4.400 4.406 4.414 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u 4.452 4.575 4.630 4.670 4.698 4.809 4.820 4.836 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 4.848 4.854 4.922 4.936 4.964 5.030 5.146 5.244 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u 5.259 5.308 5.445 5.460 5.492 5.508 5.589 5.791 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 5.849 5.859 5.950 6.144 6.163 6.502 6.699 6.718 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.419 14.320 16.538 16.969 17.004 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -10.600 -10.600 -10.599 -10.599 -0.978 -0.761 -0.686 -0.594 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.588 -0.467 -0.454 -0.378 -0.359 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.062 0.002 0.009 0.019 0.020 0.036 0.063 0.073 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.082 0.082 0.086 0.094 0.102 0.103 0.103 0.106 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag 0.111 0.114 0.147 0.175 0.178 0.184 0.187 0.203 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag 0.227 0.230 0.230 0.245 0.264 0.270 0.282 0.284 8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g 0.285 0.291 0.291 0.301 0.333 0.339 0.343 0.347 11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g 0.362 0.378 0.381 0.389 0.414 0.418 0.431 0.435 3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag 0.436 0.443 0.447 0.459 0.460 0.462 0.490 0.498 5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au 0.518 0.518 0.532 0.543 0.575 0.588 0.613 0.645 11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 0.653 0.663 0.671 0.672 0.677 0.697 0.716 0.746 16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u 0.775 0.799 0.811 0.816 0.820 0.845 0.848 0.850 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g 0.852 0.862 0.883 0.883 0.922 0.934 0.939 0.945 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g 0.965 0.967 0.974 1.010 1.014 1.017 1.018 1.042 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au 1.054 1.076 1.077 1.097 1.097 1.127 1.134 1.156 22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g 1.157 1.158 1.167 1.187 1.233 1.246 1.280 1.290 10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 1.296 1.315 1.331 1.350 1.372 1.419 1.427 1.434 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 1.447 1.493 1.497 1.551 1.575 1.583 1.606 1.616 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.671 1.677 1.682 1.693 1.713 1.735 1.754 1.770 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 1.792 1.808 1.837 1.847 1.854 1.863 1.902 1.929 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 1.955 1.959 1.960 2.029 2.030 2.094 2.101 2.126 27 B2u 12 Au 26 B1g 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 2.199 2.215 2.243 2.243 2.273 2.296 2.464 2.570 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u 2.574 2.675 2.783 2.799 2.831 2.888 2.925 2.956 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 2.996 3.005 3.011 3.014 3.065 3.112 3.115 3.128 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 3.148 3.246 3.261 3.300 3.313 3.329 3.331 3.346 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g 3.365 3.375 3.412 3.424 3.453 3.498 3.536 3.555 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.582 3.585 3.592 3.650 3.673 3.681 3.707 3.725 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 3.754 3.772 3.823 3.852 3.855 3.861 3.883 3.912 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g 3.954 3.957 3.985 3.999 4.002 4.059 4.112 4.129 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au 4.157 4.161 4.250 4.281 4.358 4.377 4.379 4.415 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u 4.418 4.422 4.456 4.579 4.632 4.684 4.700 4.810 21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 4.823 4.844 4.849 4.865 4.921 4.935 4.981 5.032 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.149 5.247 5.270 5.318 5.451 5.462 5.493 5.511 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.592 5.792 5.852 5.862 5.963 6.147 6.163 6.504 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.700 6.722 7.421 14.327 16.544 16.976 17.012 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.507559 0.531785 2 C -0.507559 0.531785 3 C -0.507559 0.531785 4 C -0.507559 0.531785 5 H 0.507559 -0.031785 6 H 0.507559 -0.031785 7 H 0.507559 -0.031785 8 H 0.507559 -0.031785 -------------------------------------------------------- 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 -20.8309 XY 0.0000 YY -22.7109 XZ 0.0000 YZ 0.0000 ZZ -27.4619 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 -134.8883 XXXY -0.0000 XXYY -32.9396 XYYY 0.0000 YYYY -117.2031 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -32.9313 XYZZ -0.0000 YYZZ -30.2618 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6760 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:53:452021MonJan2511:53:452021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ Total job time: 716.12s(wall), 707.51s(cpu) Mon Jan 25 11:53:45 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************