Running Job 1 of 1 cbutadiene_rect_sf_cis.inp qchem cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ 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 Tue Jan 5 16:08:56 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem3537// 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 C 1 ccs C 2 ccd 1 ccc C 3 ccs 2 ccc 1 dihh H 1 hc 2 hccs 3 dihc H 2 hc 3 hccd 4 dihc H 3 hc 4 hccs 1 dihc H 4 hc 1 hccd 2 dihc ccs 1.566000 ccd 1.343000 hc 1.074000 ccc 90.000 hccs 134.910 hccd 135.090 dihh 0.000 dihc 180.000 $end $rem JOBTYPE = sp METHOD = HF BASIS = CC-PVTZ PURECART = 2222 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 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7830000000 0.6715000000 -0.0000000000 2 C -0.7830000000 0.6715000000 0.0000000000 3 C -0.7830000000 -0.6715000000 0.0000000000 4 C 0.7830000000 -0.6715000000 -0.0000000000 5 H 1.5412388325 1.4321246597 -0.0000000000 6 H -1.5412388325 1.4321246597 0.0000000000 7 H -1.5412388325 -1.4321246597 0.0000000000 8 H 1.5412388325 -1.4321246597 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.88215601 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVTZ There are 64 shells and 200 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) 1.566000 C ( 3) 2.063009 1.343000 C ( 4) 1.343000 2.063009 1.566000 H ( 5) 1.074000 2.445534 3.134856 2.236104 H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 H ( 7) H ( 8) 3.082478 A cutoff of 1.0D-12 yielded 2050 shell pairs There are 20280 function pairs Smallest overlap matrix eigenvalue = 3.76E-05 Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000145 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 10.376820 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 -37.1114809455 2.35e-02 2 -97.8698489975 9.55e-02 3 -100.3907586248 9.37e-02 4 -100.4400959359 9.37e-02 5 -100.3927340204 9.37e-02 6 -100.4730917537 9.37e-02 7 -100.5980399516 9.36e-02 8 -102.1452289669 9.30e-02 9 -102.1439632993 9.30e-02 10 -101.8449863495 9.31e-02 11 -101.8885630655 9.31e-02 12 -101.8205917722 9.31e-02 13 -100.9973636842 9.33e-02 14 -101.8304148024 9.31e-02 15 -101.8019778143 9.31e-02 16 -101.7940958779 9.31e-02 17 -152.7626613591 3.83e-03 18 -153.2154709202 1.64e-03 19 -153.2849301162 5.67e-04 20 -153.3047155703 2.91e-04 21 -153.3124238371 9.15e-05 22 -153.3139657884 4.92e-05 23 -153.3147234605 2.99e-05 24 -153.3150675683 1.10e-05 25 -153.3151077439 2.94e-06 26 -153.3151093774 6.73e-07 27 -153.3151094290 1.78e-07 28 -153.3151094318 5.68e-08 29 -153.3151094320 1.74e-08 30 -153.3151094323 4.89e-09 31 -153.3151094323 9.92e-10 Convergence criterion met --------------------------------------- SCF time: CPU 42.55s wall 43.00s = 2.010537582 SCF energy in the final basis set = -153.3151094323 Total energy in the final basis set = -153.3151094323 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 0.021483 0.001955 2 0 20 0.005497 0.001613 3 0 20 0.002693 0.001072 4 0 20 0.003220 0.002445 5 4 16 0.001023 0.000724 6 14 6 0.000269 0.000134 7 17 3 0.000084 0.000044 8 18 2 0.000032 0.000020 9 18 2 0.000012 0.000005 10 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) = -9.9412 Total energy for state 1: -153.68044219 au : 0.0251 S( 2) --> S( 1) amplitude = 0.9948 alpha Excited state 2: excitation energy (eV) = -4.4011 Total energy for state 2: -153.47684707 au : 1.0197 S( 1) --> S( 1) amplitude = -0.5855 alpha S( 2) --> S( 2) amplitude = 0.7992 alpha Excited state 3: excitation energy (eV) = -3.8203 Total energy for state 3: -153.45550140 au : 1.0168 S( 1) --> S( 1) amplitude = 0.7998 alpha S( 2) --> S( 2) amplitude = 0.5881 alpha Excited state 4: excitation energy (eV) = 0.1073 Total energy for state 4: -153.31116693 au : 1.9686 D( 12) --> S( 1) amplitude = -0.5589 S( 2) --> V( 3) amplitude = 0.6777 alpha S( 2) --> V( 6) amplitude = -0.4412 alpha Excited state 5: excitation energy (eV) = 0.2273 Total energy for state 5: -153.30675699 au : 1.0341 D( 13) --> S( 1) amplitude = 0.2437 S( 2) --> V( 5) amplitude = 0.9500 alpha Excited state 6: excitation energy (eV) = 0.5920 Total energy for state 6: -153.29335290 au : 1.0107 S( 2) --> V( 1) amplitude = 0.9911 alpha Excited state 7: excitation energy (eV) = 0.7026 Total energy for state 7: -153.28928830 au : 0.1423 D( 12) --> S( 1) amplitude = 0.7802 S( 2) --> V( 3) amplitude = 0.5700 alpha S( 2) --> V( 6) amplitude = -0.1657 alpha Excited state 8: excitation energy (eV) = 0.7588 Total energy for state 8: -153.28722446 au : 1.9588 D( 13) --> V( 5) amplitude = -0.2013 S( 1) --> S( 2) amplitude = 0.9347 alpha S( 1) --> V( 15) amplitude = -0.1539 alpha S( 2) --> V( 2) amplitude = 0.2044 alpha Excited state 9: excitation energy (eV) = 1.0167 Total energy for state 9: -153.27774567 au : 1.0267 D( 13) --> S( 1) amplitude = 0.9525 S( 2) --> V( 5) amplitude = -0.2519 alpha Excited state 10: excitation energy (eV) = 1.0890 Total energy for state 10: -153.27509000 au : 1.0577 S( 1) --> S( 2) amplitude = -0.2042 alpha S( 2) --> V( 2) amplitude = 0.9682 alpha Excited state 11: excitation energy (eV) = 1.3326 Total energy for state 11: -153.26613800 au : 1.0217 D( 10) --> S( 1) amplitude = -0.1740 S( 2) --> V( 4) amplitude = 0.9635 alpha Excited state 12: excitation energy (eV) = 2.3080 Total energy for state 12: -153.23029076 au : 0.9742 S( 2) --> V( 3) amplitude = 0.4527 alpha S( 2) --> V( 6) amplitude = 0.8671 alpha Excited state 13: excitation energy (eV) = 2.5170 Total energy for state 13: -153.22261020 au : 1.0470 D( 10) --> S( 1) amplitude = 0.9218 S( 2) --> V( 4) amplitude = 0.2136 alpha S( 2) --> V( 11) amplitude = 0.1731 alpha Excited state 14: excitation energy (eV) = 3.1125 Total energy for state 14: -153.20072594 au : 1.0130 S( 2) --> V( 7) amplitude = 0.9946 alpha Excited state 15: excitation energy (eV) = 3.2634 Total energy for state 15: -153.19518338 au : 1.0319 D( 11) --> S( 1) amplitude = 0.9758 Excited state 16: excitation energy (eV) = 3.8387 Total energy for state 16: -153.17404020 au : 1.9565 D( 10) --> S( 1) amplitude = 0.2071 D( 13) --> S( 2) amplitude = -0.6196 S( 1) --> V( 5) amplitude = 0.7069 alpha S( 1) --> V( 19) amplitude = 0.1904 alpha Excited state 17: excitation energy (eV) = 4.1529 Total energy for state 17: -153.16249438 au : 1.0117 S( 2) --> V( 8) amplitude = 0.9822 alpha Excited state 18: excitation energy (eV) = 5.0065 Total energy for state 18: -153.13112358 au : 1.0151 S( 2) --> V( 9) amplitude = 0.9897 alpha Excited state 19: excitation energy (eV) = 5.5590 Total energy for state 19: -153.11081920 au : 1.0160 S( 2) --> V( 10) amplitude = 0.9964 alpha Excited state 20: excitation energy (eV) = 6.4399 Total energy for state 20: -153.07844714 au : 1.0219 D( 9) --> S( 1) amplitude = -0.1691 D( 10) --> S( 1) amplitude = -0.1973 S( 2) --> V( 11) amplitude = 0.9396 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 104.52s System time 0.00s Wall time 111.52s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.299 -11.298 -11.297 -11.297 -1.246 -0.965 -0.915 -0.763 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.760 -0.623 -0.613 -0.545 -0.531 -0.322 -0.044 3 Ag 4 Ag 3 B3u 3 B2u 1 B1u 1 B2g 4 B3u -- Virtual -- 0.035 0.130 0.153 0.161 0.203 0.205 0.274 0.282 1 B3g 5 Ag 3 B1g 4 B2u 5 B3u 1 Au 6 Ag 5 B2u 0.327 0.352 0.366 0.412 0.436 0.460 0.470 0.475 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 8 Ag 2 B3g 0.481 0.516 0.558 0.561 0.581 0.593 0.594 0.660 6 B2u 7 B3u 9 Ag 2 Au 8 B3u 6 B1g 7 B2u 8 B2u 0.669 0.677 0.777 0.795 0.846 0.858 0.883 0.908 7 B1g 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g 1.010 1.024 1.046 1.067 1.092 1.143 1.146 1.155 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 4 B2g 10 B3u 1.173 1.197 1.237 1.257 1.276 1.318 1.349 1.374 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.425 1.454 1.472 1.485 1.489 1.493 1.497 1.576 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u 13 B2u 12 B1g 1.636 1.717 1.776 1.777 1.831 1.835 1.917 2.018 5 Au 13 B1g 14 B3u 15 Ag 14 B1g 6 B1u 14 B2u 6 B2g 2.044 2.103 2.196 2.324 2.375 2.555 2.559 2.582 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag 2.588 2.648 2.661 2.683 2.727 2.773 2.783 2.822 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u 2.887 2.899 2.958 2.985 2.988 2.990 3.151 3.169 7 B3g 7 B2g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag 3.170 3.199 3.225 3.233 3.240 3.250 3.289 3.337 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 9 B2g 20 B3u 3.348 3.360 3.394 3.415 3.426 3.430 3.441 3.463 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B3g 10 B2g 3.521 3.559 3.589 3.607 3.649 3.676 3.739 3.740 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 9 Au 3.746 3.755 3.810 3.836 3.845 3.867 3.877 3.882 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au 3.887 3.966 4.028 4.066 4.083 4.093 4.134 4.181 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g 14 B1u 25 B3u 4.197 4.237 4.240 4.251 4.258 4.288 4.295 4.447 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g 4.460 4.463 4.575 4.618 4.642 4.713 4.715 4.736 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g 4.857 4.983 4.986 4.990 5.088 5.116 5.138 5.153 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u 28 B3u 30 Ag 5.185 5.210 5.277 5.330 5.360 5.398 5.404 5.494 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g 5.515 5.585 5.984 6.006 6.014 6.047 6.381 6.505 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag 6.623 6.640 7.100 7.282 7.963 8.017 8.100 8.545 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.682 8.750 8.823 9.831 10.017 11.906 15.224 20.243 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 30.617 35 B1g Beta MOs, Unrestricted -- Occupied -- -11.287 -11.287 -11.285 -11.285 -1.175 -0.937 -0.824 -0.705 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.702 -0.578 -0.514 -0.513 -0.311 2 B1g 3 B3u 4 Ag 1 B1u 1 B2g -- Virtual -- -0.134 0.054 0.160 0.172 0.172 0.180 0.215 0.265 3 B2u 1 B3g 5 Ag 4 B2u 4 B3u 3 B1g 1 Au 5 B3u 0.285 0.310 0.357 0.373 0.417 0.443 0.447 0.482 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 0.488 0.491 0.506 0.556 0.571 0.574 0.601 0.602 2 B3g 6 B2u 8 Ag 7 B3u 2 Au 9 Ag 8 B3u 6 B1g 0.614 0.690 0.693 0.714 0.788 0.807 0.863 0.878 7 B2u 3 B1u 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 0.890 0.930 1.037 1.053 1.058 1.079 1.112 1.154 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 1.164 1.169 1.180 1.203 1.261 1.273 1.300 1.339 4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.368 1.386 1.433 1.476 1.487 1.491 1.505 1.508 10 B1g 12 B2u 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u 1.511 1.593 1.645 1.727 1.790 1.792 1.841 1.846 13 B2u 12 B1g 5 Au 13 B1g 14 B3u 15 Ag 6 B1u 14 B1g 1.938 2.024 2.055 2.108 2.214 2.342 2.384 2.569 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 2.591 2.595 2.597 2.653 2.667 2.705 2.755 2.782 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 2.794 2.841 2.902 2.915 2.986 2.998 3.000 3.001 17 B3u 17 B2u 7 B2g 7 B3g 18 B2u 16 B1g 20 Ag 18 B3u 3.164 3.184 3.189 3.221 3.233 3.251 3.255 3.264 19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u 3.308 3.342 3.356 3.370 3.414 3.431 3.440 3.450 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.459 3.470 3.533 3.572 3.596 3.619 3.665 3.690 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.748 3.760 3.761 3.775 3.815 3.846 3.857 3.876 9 Au 11 B2g 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 3.885 3.894 3.902 3.976 4.038 4.071 4.101 4.106 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g 4.142 4.192 4.202 4.248 4.249 4.264 4.267 4.294 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g 4.302 4.458 4.470 4.473 4.590 4.625 4.652 4.724 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.733 4.745 4.863 4.991 4.992 4.998 5.096 5.127 27 B3u 25 B1g 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u 5.145 5.161 5.201 5.218 5.284 5.341 5.367 5.401 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 5.413 5.505 5.525 5.597 5.996 6.013 6.027 6.057 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 6.386 6.515 6.635 6.647 7.108 7.293 7.971 8.026 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 8.109 8.553 8.687 8.758 8.832 9.840 10.022 11.910 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 15.230 20.248 30.623 35 B3u 35 B2u 35 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.137594 0.275226 2 C -0.137594 0.275226 3 C -0.137594 0.275226 4 C -0.137594 0.275226 5 H 0.137594 0.224774 6 H 0.137594 0.224774 7 H 0.137594 0.224774 8 H 0.137594 0.224774 -------------------------------------------------------- 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 -33.0620 XY 0.0000 YY -21.0267 XZ -0.0000 YZ 0.0000 ZZ -28.2035 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 -245.7846 XXXY 0.0000 XXYY -49.1181 XYYY 0.0000 YYYY -122.7122 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -44.2362 XYZZ 0.0000 YYZZ -27.8600 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9493 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\44(3)\emonino\TueJan516:11:312021TueJan516:11:312021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.315109\\@ Total job time: 155.09s(wall), 147.35s(cpu) Tue Jan 5 16:11:31 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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