Running Job 1 of 1 CBD_sf_td_B2PLYP_avdz.inp qchem CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/ 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 Mar 3 08:28:49 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47730// 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-B2PLYP $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 = B2PLYP BASIS = aug-cc-pVDZ 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 AO2MO_DISK = 1000 $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-pVDZ There are 56 shells and 128 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 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.04E-05 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: 0.5300 Hartree-Fock + 0.4700 B88 Correlation: 0.7300 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 -155.4214770981 2.64e-02 2 -154.2685030934 1.90e-03 3 -154.2885084929 1.34e-03 4 -154.3047385604 1.84e-04 5 -154.3051066064 2.23e-05 6 -154.3051163278 9.05e-06 7 -154.3051185109 2.03e-06 8 -154.3051186221 3.33e-07 9 -154.3051186234 6.60e-08 10 -154.3051186227 1.21e-08 11 -154.3051186228 1.74e-09 12 -154.3051186245 3.27e-10 Convergence criterion met --------------------------------------- SCF time: CPU 10.83s wall 11.00s = 2.009100425 SCF energy in the final basis set = -154.3051186245 Total energy in the final basis set = -154.3051186245 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 8 0.005369 0.001188 2 0 8 0.001133 0.000258 3 0 8 0.002412 0.002160 4 1 7 0.000307 0.000239 5 3 5 0.000097 0.000047 6 5 3 0.000514 0.000484 7 5 3 0.000126 0.000118 8 7 1 0.000021 0.000019 9 7 1 0.000005 0.000003 10 8 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.9336 Total energy for state 1: -154.33942962 au : 0.0309 S( 1) --> S( 2) amplitude = 0.1550 alpha S( 2) --> S( 1) amplitude = 0.9715 alpha Excited state 2: excitation energy (eV) = 0.5977 Total energy for state 2: -154.28315379 au : 2.0187 S( 1) --> S( 1) amplitude = 0.6744 alpha S( 2) --> S( 2) amplitude = 0.7013 alpha S( 2) --> V( 14) amplitude = -0.1910 alpha Excited state 3: excitation energy (eV) = 1.8544 Total energy for state 3: -154.23696986 au : 0.0271 S( 1) --> S( 1) amplitude = 0.7214 alpha S( 2) --> S( 2) amplitude = -0.6745 alpha Excited state 4: excitation energy (eV) = 3.5218 Total energy for state 4: -154.17569565 au : 0.0443 S( 1) --> S( 2) amplitude = 0.9459 alpha S( 1) --> V( 14) amplitude = -0.2314 alpha S( 2) --> S( 1) amplitude = -0.1846 alpha Excited state 5: excitation energy (eV) = 3.5730 Total energy for state 5: -154.17381239 au : 1.0108 S( 2) --> V( 1) amplitude = 0.9787 alpha S( 2) --> V( 16) amplitude = 0.1889 alpha Excited state 6: excitation energy (eV) = 3.8891 Total energy for state 6: -154.16219743 au : 1.0112 S( 2) --> V( 2) amplitude = 0.9328 alpha S( 2) --> V( 7) amplitude = -0.2924 alpha Excited state 7: excitation energy (eV) = 4.0011 Total energy for state 7: -154.15808092 au : 1.0114 S( 2) --> V( 3) amplitude = 0.9642 alpha S( 2) --> V( 9) amplitude = -0.2229 alpha Excited state 8: excitation energy (eV) = 4.4764 Total energy for state 8: -154.14061452 au : 1.0217 D( 13) --> S( 1) amplitude = 0.9700 --------------------------------------------------- Setting up for CIS(D) SETman timing summary (seconds) CPU time 20.99s System time 0.00s Wall time 22.44s Algorithm is semi-direct Memory given = 190 MB Disk given = 1000 MB MP2 correlation energy = -0.6580546349 au Total ground state energy = -154.9631732594 au --------------------------------------------------- CIS(D) Excitation Energies --------------------------------------------------- CIS(D) excitation energy for state 1 = -1.1303 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 0.0000 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 0.0000 3.9170 3.9837 1.5986 2.7527 4.4502 4.7193 6.1776 by state number 2 -1.1303 by state number 3 -1.1303 by state number 4 -1.1303 by state number 5 -1.1303 by state number 6 -1.1303 by state number 7 -1.1303 by state number 8 -1.1303 CIS(D) excitation energy for state 2 = 3.9073 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 10.91 0.02 0.00 0.00 0.13 0.01 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.2138 0.0000 3.8945 1.4790 2.6630 3.9073 3.9073 3.9073 3.9073 0.0000 3.9879 3.9073 3.9073 4.3925 4.6910 6.1761 by state number 1 3.9073 by state number 3 3.8945 by state number 4 3.9073 by state number 5 3.9073 by state number 6 3.9073 by state number 7 3.9073 by state number 8 3.9073 CIS(D) excitation energy for state 3 = 3.9681 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 10.72 0.00 0.01 0.01 0.08 0.00 0.01 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.2876 3.8865 0.0000 1.3735 2.5847 3.9681 3.9681 3.9681 3.9681 3.9808 0.0000 3.9681 3.9681 4.3429 4.6667 6.1747 by state number 1 3.9681 by state number 2 3.9808 by state number 4 3.9681 by state number 5 3.9681 by state number 6 3.9681 by state number 7 3.9681 by state number 8 3.9681 CIS(D) excitation energy for state 4 = 1.2218 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.01 0.02 0.01 0.00 0.09 0.08 0.00 0.10 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.3939 1.2218 1.2218 0.0000 1.2218 1.2218 1.2218 1.2218 1.2218 3.8884 3.9586 0.0000 2.4736 4.2736 4.6329 6.1728 by state number 1 1.2218 by state number 2 1.2218 by state number 3 1.2218 by state number 5 1.2218 by state number 6 1.2218 by state number 7 1.2218 by state number 8 1.2218 CIS(D) excitation energy for state 5 = 2.4700 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.01 0.06 0.00 0.07 0.01 0.07 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.3973 2.4700 2.4700 1.2169 0.0000 2.4700 2.4700 2.4700 2.4700 3.8881 3.9583 2.4700 0.0000 4.2714 4.6318 6.1727 by state number 1 2.4700 by state number 2 2.4700 by state number 3 2.4700 by state number 4 2.4700 by state number 6 2.4700 by state number 7 2.4700 by state number 8 2.4700 CIS(D) excitation energy for state 6 = 4.2577 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.07 0.08 0.08 0.00 0.04 0.02 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4187 3.8860 3.9565 1.1864 2.4479 0.0000 4.2577 4.2577 4.2577 4.2577 4.2577 4.2578 4.2578 0.0000 4.6252 6.1723 by state number 1 4.2577 by state number 2 4.2577 by state number 3 4.2577 by state number 4 4.2578 by state number 5 4.2578 by state number 7 4.2577 by state number 8 4.2577 CIS(D) excitation energy for state 7 = 4.6228 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.15 0.00 0.00 0.00 0.04 0.00 0.18 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4264 3.8853 3.9558 1.1755 2.4400 4.2529 0.0000 4.6227 4.6228 4.6228 4.6228 4.6228 4.6228 4.6228 0.0000 6.1722 by state number 1 4.6228 by state number 2 4.6228 by state number 3 4.6228 by state number 4 4.6228 by state number 5 4.6228 by state number 6 4.6228 by state number 8 4.6227 CIS(D) excitation energy for state 8 = 6.1715 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.01 0.04 0.09 0.07 0.02 0.20 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4596 3.8822 3.9531 1.1281 2.4059 4.2319 4.6126 0.0000 6.1715 6.1715 6.1715 6.1716 6.1715 6.1715 6.1716 0.0000 by state number 1 6.1715 by state number 2 6.1715 by state number 3 6.1715 by state number 4 6.1716 by state number 5 6.1715 by state number 6 6.1715 by state number 7 6.1716 --------------------------------------------------- ------------------------------------------------------------------------------ CIS(D) : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Grand Totals 0.1935E+03 0.4920E-03 0.2321E+03 ------------------------------------------------------------------------------ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.650 -10.650 -10.649 -10.649 -1.015 -0.801 -0.719 -0.607 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.603 -0.473 -0.466 -0.465 -0.385 -0.278 -0.190 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.017 0.025 0.027 0.044 0.078 0.080 0.093 0.099 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u 0.102 0.106 0.110 0.117 0.126 0.136 0.138 0.140 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.165 0.173 0.205 0.208 0.226 0.249 0.285 0.289 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.302 0.318 0.340 0.351 0.357 0.360 0.385 0.391 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g 0.399 0.399 0.436 0.448 0.465 0.508 0.510 0.510 4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 11 B3u 9 B1g 0.529 0.537 0.539 0.554 0.561 0.593 0.608 0.609 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.643 0.650 0.671 0.675 0.694 0.740 0.754 0.763 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.774 0.792 0.862 0.882 0.921 0.931 0.944 0.980 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 1.002 1.039 1.055 1.161 1.183 1.222 1.251 1.289 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.342 1.368 1.380 1.439 1.459 1.476 1.509 1.537 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.561 1.583 1.615 1.651 1.671 1.677 1.698 1.746 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g 1.767 1.809 1.875 1.962 1.974 2.012 2.037 2.068 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.078 2.099 2.182 2.206 2.308 2.453 2.524 2.548 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.556 2.560 2.569 2.708 2.822 3.277 3.386 3.452 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.229 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.641 -10.641 -10.640 -10.640 -0.983 -0.763 -0.687 -0.594 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.587 -0.465 -0.451 -0.375 -0.352 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.047 0.016 0.017 0.026 0.027 0.044 0.085 0.092 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.101 0.104 0.107 0.120 0.122 0.129 0.136 0.137 5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 6 B3u 2 B3g 0.138 0.141 0.171 0.210 0.219 0.224 0.230 0.251 6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag 0.294 0.298 0.307 0.325 0.343 0.355 0.357 0.362 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 0.393 0.398 0.407 0.422 0.442 0.466 0.467 0.513 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u 0.513 0.519 0.540 0.554 0.555 0.561 0.570 0.611 11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 0.617 0.620 0.646 0.651 0.675 0.679 0.731 0.760 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 0.761 0.768 0.792 0.816 0.864 0.890 0.948 0.952 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g 0.957 0.986 1.016 1.044 1.064 1.164 1.185 1.233 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.272 1.321 1.366 1.373 1.383 1.450 1.473 1.480 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 1.521 1.540 1.587 1.599 1.637 1.657 1.700 1.701 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.721 1.771 1.784 1.811 1.886 1.966 1.979 2.022 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.041 2.091 2.113 2.116 2.186 2.226 2.320 2.456 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.546 2.553 2.561 2.571 2.572 2.719 2.826 3.289 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 3.401 3.463 4.240 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.368280 0.565740 2 C 0.368280 0.565740 3 C 0.368280 0.565740 4 C 0.368280 0.565740 5 H -0.368280 -0.065740 6 H -0.368280 -0.065740 7 H -0.368280 -0.065740 8 H -0.368280 -0.065740 -------------------------------------------------------- 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 -20.9812 XY 0.0000 YY -22.9017 XZ 0.0000 YZ 0.0000 ZZ -27.6242 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 -136.5302 XXXY 0.0000 XXYY -33.2716 XYYY -0.0000 YYYY -119.0931 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.0888 XYZZ -0.0000 YYZZ -30.5611 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.7054 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar308:33:152021WedMar308:33:152021\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: 265.93s(wall), 225.47s(cpu) Wed Mar 3 08:33:15 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************