Running Job 1 of 1 AVTZ/CBD_sf_td_cam_b3lyp_avtz.inp qchem AVTZ/CBD_sf_td_cam_b3lyp_avtz.inp_7700.0 /mnt/beegfs/tmpdir/qchem7700/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_cam_b3lyp_avtz.inp_7700.0 /mnt/beegfs/tmpdir/qchem7700/ 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 27 16:39:47 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem7700// 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-CAM-B3LYP $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 = CAM-B3LYP 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF Correlation: 0.1900 VWN5 + 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 -155.6166111169 1.20e-02 2 -154.5514521805 1.04e-03 3 -154.5666778041 8.70e-04 4 -154.5956457903 6.55e-05 5 -154.5958449771 1.25e-05 6 -154.5958530147 3.22e-06 7 -154.5958541530 8.54e-07 8 -154.5958542287 1.90e-07 9 -154.5958542440 2.70e-08 10 -154.5958542367 6.14e-09 11 -154.5958542223 2.12e-09 12 -154.5958542261 1.48e-09 13 -154.5958542436 4.49e-09 14 -154.5958542308 6.45e-10 Convergence criterion met --------------------------------------- SCF time: CPU 168.07s wall 169.00s = 2.005835754 SCF energy in the final basis set = -154.5958542308 Total energy in the final basis set = -154.5958542308 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 0.006535 0.000522 2 0 20 0.001790 0.000353 3 0 20 0.000870 0.000334 4 4 16 0.001812 0.001291 5 9 11 0.000352 0.000143 6 12 8 0.000649 0.000493 7 13 7 0.000334 0.000213 8 18 2 0.000061 0.000039 9 18 2 0.000016 0.000008 10 19 1 0.000006 0.000001 11 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.8469 Total energy for state 1: -154.62697729 au : 0.0145 S( 2) --> S( 1) amplitude = 0.9909 alpha Excited state 2: excitation energy (eV) = 0.8956 Total energy for state 2: -154.56294235 au : 1.9899 S( 1) --> S( 1) amplitude = -0.6327 alpha S( 2) --> S( 2) amplitude = 0.7556 alpha Excited state 3: excitation energy (eV) = 1.4713 Total energy for state 3: -154.54178579 au : 0.0326 S( 1) --> S( 1) amplitude = 0.7673 alpha S( 2) --> S( 2) amplitude = 0.6281 alpha Excited state 4: excitation energy (eV) = 3.2910 Total energy for state 4: -154.47491367 au : 0.0235 S( 1) --> S( 2) amplitude = 0.9745 alpha S( 1) --> V( 11) amplitude = 0.1829 alpha Excited state 5: excitation energy (eV) = 3.5948 Total energy for state 5: -154.46374941 au : 1.0076 S( 2) --> V( 1) amplitude = 0.9633 alpha S( 2) --> V( 14) amplitude = -0.2530 alpha Excited state 6: excitation energy (eV) = 3.9312 Total energy for state 6: -154.45138368 au : 1.0072 S( 2) --> V( 2) amplitude = 0.9022 alpha S( 2) --> V( 7) amplitude = 0.3636 alpha S( 2) --> V( 18) amplitude = 0.1597 alpha Excited state 7: excitation energy (eV) = 4.0327 Total energy for state 7: -154.44765635 au : 1.0085 S( 2) --> V( 3) amplitude = 0.9402 alpha S( 2) --> V( 9) amplitude = 0.3065 alpha Excited state 8: excitation energy (eV) = 4.0998 Total energy for state 8: -154.44518784 au : 1.0124 D( 13) --> S( 1) amplitude = -0.9831 Excited state 9: excitation energy (eV) = 4.6162 Total energy for state 9: -154.42621243 au : 1.0069 S( 2) --> V( 5) amplitude = 0.9959 alpha Excited state 10: excitation energy (eV) = 4.7222 Total energy for state 10: -154.42231817 au : 1.0077 S( 2) --> V( 4) amplitude = 0.9323 alpha S( 2) --> V( 13) amplitude = -0.3355 alpha Excited state 11: excitation energy (eV) = 4.9465 Total energy for state 11: -154.41407308 au : 1.0072 S( 2) --> V( 6) amplitude = 0.2002 alpha S( 2) --> V( 8) amplitude = 0.9419 alpha S( 2) --> V( 22) amplitude = 0.1784 alpha Excited state 12: excitation energy (eV) = 4.9790 Total energy for state 12: -154.41288047 au : 1.0063 D( 11) --> S( 1) amplitude = 0.4836 S( 2) --> V( 12) amplitude = 0.6551 alpha S( 2) --> V( 19) amplitude = 0.5683 alpha Excited state 13: excitation energy (eV) = 5.2162 Total energy for state 13: -154.40416269 au : 1.0081 S( 2) --> V( 6) amplitude = 0.9691 alpha S( 2) --> V( 8) amplitude = -0.2032 alpha Excited state 14: excitation energy (eV) = 5.3050 Total energy for state 14: -154.40089909 au : 1.0074 S( 2) --> V( 2) amplitude = -0.3681 alpha S( 2) --> V( 7) amplitude = 0.7689 alpha S( 2) --> V( 15) amplitude = 0.1895 alpha S( 2) --> V( 18) amplitude = 0.4153 alpha S( 2) --> V( 20) amplitude = 0.2254 alpha Excited state 15: excitation energy (eV) = 5.7258 Total energy for state 15: -154.38543513 au : 1.0047 S( 2) --> V( 10) amplitude = 0.9904 alpha Excited state 16: excitation energy (eV) = 5.8107 Total energy for state 16: -154.38231458 au : 1.0102 S( 1) --> V( 1) amplitude = 0.9485 alpha S( 1) --> V( 14) amplitude = -0.2566 alpha Excited state 17: excitation energy (eV) = 5.8533 Total energy for state 17: -154.38075043 au : 1.0062 S( 2) --> S( 2) amplitude = -0.1802 alpha S( 2) --> V( 11) amplitude = 0.9760 alpha Excited state 18: excitation energy (eV) = 5.8586 Total energy for state 18: -154.38055327 au : 1.0079 S( 2) --> V( 3) amplitude = -0.3110 alpha S( 2) --> V( 9) amplitude = 0.9210 alpha S( 2) --> V( 23) amplitude = -0.1750 alpha Excited state 19: excitation energy (eV) = 5.9687 Total energy for state 19: -154.37650763 au : 1.0170 D( 12) --> S( 1) amplitude = -0.9880 Excited state 20: excitation energy (eV) = 5.9833 Total energy for state 20: -154.37597058 au : 1.0148 D( 10) --> S( 1) amplitude = -0.3854 D( 13) --> S( 2) amplitude = 0.8985 D( 13) --> V( 11) amplitude = 0.1690 --------------------------------------------------- SETman timing summary (seconds) CPU time 1324.96s System time 0.00s Wall time 1342.21s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.271 -10.271 -10.270 -10.270 -0.970 -0.771 -0.699 -0.598 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.596 -0.472 -0.468 -0.467 -0.389 -0.289 -0.207 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.014 0.022 0.024 0.039 0.067 0.074 0.079 0.084 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u 0.087 0.090 0.093 0.096 0.105 0.110 0.116 0.118 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u 0.135 0.152 0.169 0.180 0.192 0.204 0.227 0.228 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.235 0.251 0.269 0.270 0.284 0.284 0.289 0.290 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g 11 Ag 4 B1u 0.292 0.301 0.325 0.339 0.341 0.345 0.348 0.383 3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u 0.384 0.395 0.407 0.414 0.426 0.427 0.440 0.441 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag 0.449 0.453 0.459 0.461 0.482 0.507 0.514 0.518 4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g 0.530 0.546 0.575 0.591 0.616 0.639 0.656 0.666 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u 0.670 0.671 0.672 0.682 0.710 0.741 0.757 0.783 6 B2g 15 B3u 14 B1g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.795 0.801 0.803 0.845 0.848 0.849 0.849 0.863 15 B1g 8 B1u 16 B2u 7 B3g 18 Ag 7 B2g 17 B3u 17 B2u 0.865 0.876 0.917 0.923 0.926 0.938 0.954 0.960 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u 0.969 1.007 1.009 1.009 1.019 1.034 1.054 1.074 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 18 B1g 1.074 1.094 1.094 1.108 1.117 1.138 1.150 1.151 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g 1.168 1.189 1.231 1.232 1.265 1.287 1.290 1.306 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u 21 B1g 24 Ag 1.317 1.339 1.361 1.407 1.421 1.422 1.426 1.451 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g 1.460 1.538 1.558 1.565 1.588 1.595 1.645 1.656 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u 1.663 1.675 1.698 1.722 1.731 1.735 1.773 1.791 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u 1.807 1.821 1.835 1.843 1.872 1.908 1.931 1.935 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g 1.947 1.998 2.006 2.071 2.081 2.100 2.167 2.191 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u 2.199 2.229 2.253 2.269 2.413 2.500 2.534 2.655 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g 2.733 2.758 2.796 2.808 2.873 2.898 2.917 2.945 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 2.959 2.962 2.988 3.056 3.068 3.071 3.092 3.185 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.200 3.245 3.255 3.264 3.281 3.288 3.316 3.317 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.345 3.357 3.394 3.443 3.483 3.495 3.522 3.531 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u 3.533 3.593 3.602 3.618 3.635 3.675 3.710 3.713 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u 3.757 3.787 3.794 3.798 3.822 3.836 3.897 3.899 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u 3.914 3.943 3.958 4.002 4.052 4.062 4.092 4.105 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u 4.190 4.229 4.303 4.310 4.330 4.347 4.361 4.364 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u 4.399 4.521 4.587 4.617 4.655 4.765 4.779 4.791 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 4.798 4.805 4.877 4.894 4.913 4.976 5.087 5.181 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u 5.208 5.259 5.381 5.398 5.429 5.443 5.528 5.725 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 5.784 5.794 5.892 6.080 6.106 6.431 6.631 6.649 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.336 14.117 16.304 16.721 16.755 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -10.264 -10.264 -10.263 -10.263 -0.947 -0.743 -0.674 -0.590 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.580 -0.464 -0.456 -0.381 -0.381 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.064 0.001 0.013 0.022 0.023 0.038 0.067 0.077 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.085 0.086 0.089 0.096 0.104 0.106 0.106 0.110 5 B3u 7 Ag 5 B2u 2 B2g 2 B3g 1 Au 4 B1g 8 Ag 0.115 0.117 0.150 0.177 0.179 0.180 0.191 0.206 6 B3u 6 B2u 5 B1g 7 B3u 2 Au 8 B3u 7 B2u 9 Ag 0.231 0.232 0.236 0.250 0.268 0.272 0.285 0.288 8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g 0.290 0.296 0.297 0.303 0.331 0.342 0.345 0.351 11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g 0.360 0.383 0.384 0.394 0.416 0.419 0.435 0.437 3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 0.440 0.444 0.450 0.459 0.461 0.461 0.492 0.504 14 Ag 12 B2u 4 Au 10 B1g 13 B3u 13 B2u 6 B1u 5 Au 0.521 0.521 0.536 0.546 0.575 0.590 0.616 0.640 5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 0.656 0.667 0.672 0.674 0.678 0.695 0.715 0.742 16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u 0.770 0.798 0.801 0.807 0.817 0.848 0.850 0.852 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g 0.853 0.864 0.872 0.880 0.922 0.933 0.936 0.945 18 Ag 17 B2u 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 0.963 0.967 0.974 1.009 1.014 1.016 1.021 1.042 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 1.056 1.074 1.076 1.096 1.098 1.123 1.131 1.144 22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 1.157 1.158 1.169 1.189 1.233 1.244 1.268 1.291 10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 1.292 1.312 1.326 1.344 1.365 1.412 1.427 1.428 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au 1.436 1.473 1.481 1.540 1.565 1.577 1.596 1.605 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.661 1.665 1.674 1.687 1.702 1.731 1.747 1.750 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 1.782 1.794 1.824 1.836 1.840 1.852 1.879 1.917 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 1.942 1.945 1.955 2.005 2.020 2.076 2.091 2.105 27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 2.183 2.198 2.224 2.230 2.260 2.276 2.434 2.527 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 2.546 2.660 2.740 2.772 2.804 2.840 2.886 2.918 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 2.950 2.966 2.967 2.976 3.021 3.073 3.075 3.088 15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u 3.107 3.208 3.212 3.258 3.272 3.284 3.287 3.309 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.324 3.334 3.369 3.378 3.414 3.461 3.496 3.505 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.537 3.541 3.554 3.611 3.624 3.638 3.660 3.686 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 3.720 3.723 3.769 3.804 3.810 3.812 3.839 3.866 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g 3.902 3.905 3.937 3.960 3.961 4.007 4.074 4.081 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au 4.114 4.114 4.205 4.234 4.316 4.319 4.337 4.367 19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u 4.374 4.376 4.406 4.528 4.591 4.635 4.659 4.767 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 4.784 4.800 4.801 4.819 4.878 4.894 4.934 4.980 21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.091 5.185 5.223 5.272 5.390 5.403 5.432 5.448 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.532 5.728 5.790 5.798 5.910 6.085 6.108 6.435 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.634 6.655 7.340 14.127 16.313 16.731 16.766 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 -0.459376 0.528303 2 C -0.459376 0.528303 3 C -0.459376 0.528303 4 C -0.459376 0.528303 5 H 0.459376 -0.028303 6 H 0.459376 -0.028303 7 H 0.459376 -0.028303 8 H 0.459376 -0.028303 -------------------------------------------------------- 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 -21.0345 XY 0.0000 YY -22.8673 XZ 0.0000 YZ -0.0000 ZZ -27.4284 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 -136.9296 XXXY 0.0000 XXYY -33.7285 XYYY 0.0000 YYYY -118.9484 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -33.1756 XYZZ 0.0000 YYZZ -30.4371 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6961 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2717:04:592021WedJan2717:04:592021\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: 1512.07s(wall), 1493.64s(cpu) Wed Jan 27 17:04:59 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************