Running Job 1 of 1 AVTZ/CBD_sf_cis_6_31G_d.inp qchem AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 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 Sat Jan 23 18:59:07 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem22095// 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-CIS $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 = HF 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.1267750153 1.28e-02 2 -153.6210268892 8.97e-04 3 -153.6647929204 2.42e-04 4 -153.6686566249 7.39e-05 5 -153.6689149205 2.10e-05 6 -153.6689564117 9.43e-06 7 -153.6689683010 3.47e-06 8 -153.6689701110 7.04e-07 9 -153.6689701622 1.57e-07 10 -153.6689702021 3.83e-08 11 -153.6689702106 1.00e-08 12 -153.6689702099 3.62e-09 13 -153.6689701811 3.49e-09 14 -153.6689702394 3.36e-09 15 -153.6689701710 3.31e-09 16 -153.6689701526 3.07e-09 17 -153.6689701494 3.19e-09 18 -153.6689701271 3.50e-09 19 -153.6689701865 4.07e-09 20 -153.6689702323 1.41e-09 21 -153.6689702033 2.04e-09 22 -153.6689702594 2.90e-09 23 -153.6689702253 1.90e-09 24 -153.6689701828 1.20e-09 25 -153.6689702167 9.45e-10 Convergence criterion met --------------------------------------- SCF time: CPU 169.00s wall 170.00s = 2.019209591 SCF energy in the final basis set = -153.6689702167 Total energy in the final basis set = -153.6689702167 Spin-flip UCIS 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 0.010529 0.001342 2 0 20 0.006629 0.000889 3 0 20 0.005850 0.001684 4 0 20 0.002077 0.000379 5 0 20 0.001882 0.000747 6 3 17 0.000588 0.000228 7 7 13 0.000493 0.000311 8 14 6 0.000183 0.000126 9 16 4 0.000054 0.000036 10 18 2 0.000016 0.000008 11 19 1 0.000009 0.000002 12 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.2700 Total energy for state 1: -153.71564099 au : 0.0852 S( 1) --> V( 4) amplitude = -0.1776 alpha S( 1) --> V( 16) amplitude = -0.2031 alpha S( 2) --> V( 2) amplitude = 0.8670 alpha S( 2) --> V( 11) amplitude = -0.3403 alpha Excited state 2: excitation energy (eV) = 0.2021 Total energy for state 2: -153.66154366 au : 2.0537 S( 1) --> V( 2) amplitude = -0.6307 alpha S( 1) --> V( 11) amplitude = 0.2655 alpha S( 2) --> V( 4) amplitude = 0.5021 alpha S( 2) --> V( 16) amplitude = 0.4838 alpha Excited state 3: excitation energy (eV) = 2.4312 Total energy for state 3: -153.57962704 au : 0.0575 S( 1) --> V( 2) amplitude = -0.6588 alpha S( 1) --> V( 11) amplitude = 0.2430 alpha S( 2) --> V( 4) amplitude = -0.5624 alpha S( 2) --> V( 16) amplitude = -0.4104 alpha Excited state 4: excitation energy (eV) = 3.8454 Total energy for state 4: -153.52765522 au : 1.0238 S( 2) --> S( 1) amplitude = 0.9028 alpha S( 2) --> V( 15) amplitude = -0.3938 alpha Excited state 5: excitation energy (eV) = 4.0721 Total energy for state 5: -153.51932295 au : 0.0985 S( 1) --> V( 4) amplitude = -0.6793 alpha S( 1) --> V( 16) amplitude = -0.6058 alpha S( 2) --> V( 2) amplitude = -0.3386 alpha Excited state 6: excitation energy (eV) = 4.2411 Total energy for state 6: -153.51311145 au : 1.0264 S( 2) --> S( 2) amplitude = 0.8138 alpha S( 2) --> V( 7) amplitude = -0.4219 alpha S( 2) --> V( 13) amplitude = -0.1751 alpha S( 2) --> V( 20) amplitude = 0.2460 alpha Excited state 7: excitation energy (eV) = 4.3270 Total energy for state 7: -153.50995753 au : 1.0254 S( 2) --> V( 1) amplitude = 0.8753 alpha S( 2) --> V( 8) amplitude = -0.4011 alpha S( 2) --> V( 14) amplitude = -0.1738 alpha Excited state 8: excitation energy (eV) = 4.7557 Total energy for state 8: -153.49420091 au : 1.0224 S( 2) --> V( 5) amplitude = 0.9783 alpha Excited state 9: excitation energy (eV) = 4.8285 Total energy for state 9: -153.49152687 au : 1.0265 D( 11) --> V( 2) amplitude = 0.5633 D( 11) --> V( 11) amplitude = -0.2455 S( 2) --> V( 12) amplitude = 0.3465 alpha S( 2) --> V( 25) amplitude = -0.5839 alpha S( 2) --> V( 40) amplitude = -0.2440 alpha S( 2) --> V( 48) amplitude = 0.1974 alpha Excited state 10: excitation energy (eV) = 5.0028 Total energy for state 10: -153.48511996 au : 1.0496 D( 13) --> V( 2) amplitude = 0.8201 D( 13) --> V( 11) amplitude = -0.3181 S( 2) --> S( 2) amplitude = -0.2906 alpha S( 2) --> V( 20) amplitude = 0.2205 alpha Excited state 11: excitation energy (eV) = 5.0707 Total energy for state 11: -153.48262504 au : 1.0250 S( 2) --> V( 3) amplitude = 0.8838 alpha S( 2) --> V( 10) amplitude = -0.4070 alpha Excited state 12: excitation energy (eV) = 5.1407 Total energy for state 12: -153.48005187 au : 1.0242 S( 2) --> S( 1) amplitude = 0.2088 alpha S( 2) --> V( 9) amplitude = 0.8808 alpha S( 2) --> V( 15) amplitude = 0.2252 alpha S( 2) --> V( 21) amplitude = 0.2564 alpha S( 2) --> V( 32) amplitude = 0.2069 alpha Excited state 13: excitation energy (eV) = 5.4941 Total energy for state 13: -153.46706517 au : 1.0237 S( 2) --> V( 6) amplitude = 0.9754 alpha S( 2) --> V( 26) amplitude = -0.1833 alpha Excited state 14: excitation energy (eV) = 5.7016 Total energy for state 14: -153.45943925 au : 1.0295 D( 13) --> V( 2) amplitude = 0.3377 S( 2) --> S( 2) amplitude = 0.4283 alpha S( 2) --> V( 7) amplitude = 0.6021 alpha S( 2) --> V( 20) amplitude = -0.4913 alpha S( 2) --> V( 36) amplitude = -0.1711 alpha Excited state 15: excitation energy (eV) = 6.0597 Total energy for state 15: -153.44628188 au : 0.9991 S( 2) --> V( 2) amplitude = 0.3440 alpha S( 2) --> V( 11) amplitude = 0.9116 alpha Excited state 16: excitation energy (eV) = 6.1465 Total energy for state 16: -153.44309078 au : 1.0245 S( 2) --> V( 1) amplitude = 0.4408 alpha S( 2) --> V( 8) amplitude = 0.8371 alpha S( 2) --> V( 19) amplitude = 0.1727 alpha S( 2) --> V( 23) amplitude = -0.2413 alpha Excited state 17: excitation energy (eV) = 6.1593 Total energy for state 17: -153.44262037 au : 1.0139 S( 2) --> V( 4) amplitude = -0.6520 alpha S( 2) --> V( 16) amplitude = 0.7224 alpha Excited state 18: excitation energy (eV) = 6.4777 Total energy for state 18: -153.43091924 au : 1.0382 D( 12) --> V( 2) amplitude = -0.2161 S( 1) --> S( 1) amplitude = 0.6958 alpha S( 1) --> V( 15) amplitude = -0.3346 alpha S( 2) --> V( 3) amplitude = 0.3408 alpha S( 2) --> V( 10) amplitude = 0.3805 alpha S( 2) --> V( 22) amplitude = -0.1768 alpha Excited state 19: excitation energy (eV) = 6.5512 Total energy for state 19: -153.42821838 au : 1.0257 S( 2) --> S( 1) amplitude = 0.3706 alpha S( 2) --> V( 9) amplitude = -0.2737 alpha S( 2) --> V( 15) amplitude = 0.8462 alpha S( 2) --> V( 35) amplitude = 0.1765 alpha Excited state 20: excitation energy (eV) = 6.6843 Total energy for state 20: -153.42332513 au : 1.0685 D( 12) --> V( 2) amplitude = 0.7950 D( 12) --> V( 11) amplitude = -0.3279 S( 1) --> S( 1) amplitude = 0.3596 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 721.75s System time 0.00s Wall time 732.80s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.705 14.797 17.069 17.531 17.566 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.692 -0.556 -0.535 -0.452 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.958 6.983 7.707 14.806 17.076 17.539 17.575 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 -0.560243 0.559627 2 C -0.560243 0.559627 3 C -0.560243 0.559627 4 C -0.560243 0.559627 5 H 0.560243 -0.059627 6 H 0.560243 -0.059627 7 H 0.560243 -0.059627 8 H 0.560243 -0.059627 -------------------------------------------------------- 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 -20.6961 XY -0.0000 YY -22.7421 XZ 0.0000 YZ 0.0000 ZZ -27.9466 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 -133.4626 XXXY -0.0000 XXYY -32.2192 XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2319:14:102021SatJan2319:14:102021\0\\#,HF,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\\HF=-153.66897\\@ Total job time: 902.76s(wall), 891.26s(cpu) Sat Jan 23 19:14:10 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************