Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp qchem AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ 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 Feb 2 14:37:44 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem29229// 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: 28 NElect 28 Mult 1 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SCF_GUESS $end $molecule 0 1 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 C 1.47868321 1.27004715 0.00000000 H -2.91448237 -2.70994518 -0.00000000 H 2.91448237 -2.70994518 0.00000000 H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end $rem JOBTYPE = sp METHOD = HF BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 1 UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.4786832100 1.2700471500 -0.0000000000 2 C -1.4786832100 1.2700471500 0.0000000000 3 C 1.4786832100 -1.2700471500 -0.0000000000 4 C -1.4786832100 -1.2700471500 0.0000000000 5 H 2.9144823700 2.7099451800 -0.0000000000 6 H -2.9144823700 2.7099451800 0.0000000000 7 H 2.9144823700 -2.7099451800 -0.0000000000 8 H -2.9144823700 -2.7099451800 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees There are 14 alpha and 14 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 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) 2.957366 C ( 3) 2.540094 3.898473 C ( 4) 3.898473 2.540094 2.957366 H ( 5) 2.033427 4.623117 4.231059 5.927921 H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 H ( 7) H ( 8) 5.828965 A cutoff of 1.0D-12 yielded 7720 shell pairs There are 105568 function pairs ( 171016 Cartesian) Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 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 -150.8548341102 7.43e-04 gen_scfman_exception: SCF failed to converge Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: Error in gen_scfman Please submit a crash report at q-chem.com/reporter Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp qchem AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ 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 Feb 2 14:39:48 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem29229// 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 -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 C 1.47868321 1.27004715 0.00000000 H -2.91448237 -2.70994518 -0.00000000 H 2.91448237 -2.70994518 0.00000000 H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end $rem JOBTYPE = sp METHOD = HF BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE SCF_GUESS = READ $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.4786832100 1.2700471500 -0.0000000000 2 C -1.4786832100 1.2700471500 0.0000000000 3 C 1.4786832100 -1.2700471500 -0.0000000000 4 C -1.4786832100 -1.2700471500 0.0000000000 5 H 2.9144823700 2.7099451800 -0.0000000000 6 H -2.9144823700 2.7099451800 0.0000000000 7 H 2.9144823700 -2.7099451800 -0.0000000000 8 H -2.9144823700 -2.7099451800 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 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) 2.957366 C ( 3) 2.540094 3.898473 C ( 4) 3.898473 2.540094 2.957366 H ( 5) 2.033427 4.623117 4.231059 5.927921 H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 H ( 7) H ( 8) 5.828965 A cutoff of 1.0D-12 yielded 7720 shell pairs There are 105568 function pairs ( 171016 Cartesian) Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 hartrees Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 -151.9632097525 1.06e-03 2 -152.0208468113 1.13e-03 3 -152.3396269467 1.75e-04 4 -152.3542654355 8.42e-05 5 -152.3619739839 7.59e-05 6 -152.3662431487 8.36e-05 7 -152.3594229408 5.92e-05 8 -152.3599344926 3.58e-05 9 -152.3621514215 1.43e-05 10 -152.3623652184 5.87e-06 11 -152.3624276216 3.61e-06 12 -152.3624508632 2.02e-06 13 -152.3624594052 1.11e-06 14 -152.3624626386 5.73e-07 15 -152.3624635611 3.27e-07 16 -152.3624638729 1.58e-07 17 -152.3624639174 5.98e-08 18 -152.3624639232 1.89e-08 19 -152.3624639238 9.09e-09 20 -152.3624639239 4.10e-09 21 -152.3624639240 1.24e-09 22 -152.3624639240 4.68e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1331.86s wall 1333.00s = 2.420576273 SCF energy in the final basis set = -152.3624639240 Total energy in the final basis set = -152.3624639240 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 10 0.004862 0.000579 2 0 10 0.001400 0.000246 3 0 10 0.006422 0.001913 4 0 10 0.003315 0.000689 5 0 10 0.001960 0.000447 6 0 10 0.001275 0.000459 7 0 10 0.002121 0.001265 8 3 7 0.001080 0.000411 9 4 6 0.000499 0.000178 10 4 6 0.000141 0.000050 11 5 5 0.000028 0.000009 12 8 2 0.000007 0.000002 13 10 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1724 Total energy for state 1: -152.36879866 au : 0.9317 D( 9) --> V( 3) amplitude = 0.2480 D( 10) --> V( 9) amplitude = -0.1869 D( 11) --> V( 3) amplitude = 0.2486 D( 13) --> V( 5) amplitude = 0.2208 S( 1) --> V( 1) amplitude = 0.4806 alpha S( 1) --> V( 15) amplitude = 0.1627 alpha S( 2) --> S( 1) amplitude = 0.6356 alpha S( 2) --> V( 4) amplitude = 0.2334 alpha Excited state 2: excitation energy (eV) = 0.0099 Total energy for state 2: -152.36210116 au : 1.9638 S( 1) --> S( 1) amplitude = 0.1551 alpha S( 2) --> V( 1) amplitude = 0.8966 alpha S( 2) --> V( 15) amplitude = 0.2003 alpha Excited state 3: excitation energy (eV) = 0.2208 Total energy for state 3: -152.35434846 au : 1.4065 D( 9) --> V( 5) amplitude = -0.1642 D( 10) --> V( 1) amplitude = -0.1762 D( 13) --> V( 3) amplitude = -0.1739 S( 1) --> V( 9) amplitude = 0.2326 alpha S( 2) --> S( 2) amplitude = 0.8649 alpha S( 2) --> V( 6) amplitude = 0.1928 alpha Excited state 4: excitation energy (eV) = 0.2861 Total energy for state 4: -152.35195176 au : 2.2149 D( 9) --> V( 4) amplitude = 0.3065 D( 9) --> V( 10) amplitude = 0.2005 D( 10) --> V( 7) amplitude = -0.2237 D( 10) --> V( 12) amplitude = -0.3044 D( 11) --> S( 1) amplitude = 0.1653 D( 12) --> V( 2) amplitude = -0.4228 D( 12) --> V( 8) amplitude = 0.1703 D( 13) --> S( 2) amplitude = -0.3432 D( 13) --> V( 6) amplitude = 0.2014 D( 13) --> V( 11) amplitude = -0.3165 S( 1) --> V( 2) amplitude = -0.2399 alpha S( 2) --> V( 3) amplitude = 0.1975 alpha Excited state 5: excitation energy (eV) = 0.2944 Total energy for state 5: -152.35164400 au : 1.9702 D( 9) --> S( 2) amplitude = -0.3968 D( 9) --> V( 11) amplitude = -0.1601 D( 10) --> V( 2) amplitude = -0.2874 D( 11) --> S( 2) amplitude = -0.3340 D( 11) --> V( 6) amplitude = -0.1745 D( 13) --> V( 4) amplitude = 0.3372 D( 13) --> V( 10) amplitude = 0.1729 S( 1) --> V( 12) amplitude = -0.2840 alpha S( 1) --> V( 13) amplitude = 0.3444 alpha S( 2) --> V( 5) amplitude = 0.2051 alpha Excited state 6: excitation energy (eV) = 0.3506 Total energy for state 6: -152.34958088 au : 1.9650 D( 9) --> V( 6) amplitude = 0.2171 D( 9) --> V( 11) amplitude = -0.2085 D( 10) --> V( 2) amplitude = -0.3860 D( 11) --> S( 2) amplitude = 0.3523 D( 12) --> V( 12) amplitude = -0.2005 D( 13) --> S( 1) amplitude = -0.4592 D( 13) --> V( 4) amplitude = 0.1811 D( 13) --> V( 10) amplitude = 0.2015 S( 1) --> V( 13) amplitude = -0.3715 alpha Excited state 7: excitation energy (eV) = 0.4571 Total energy for state 7: -152.34566533 au : 2.1841 D( 9) --> V( 2) amplitude = -0.3857 D( 9) --> V( 8) amplitude = 0.1565 D( 10) --> S( 2) amplitude = -0.2791 D( 10) --> V( 6) amplitude = 0.1838 D( 10) --> V( 11) amplitude = -0.2806 D( 11) --> V( 2) amplitude = 0.1539 D( 12) --> S( 1) amplitude = -0.2413 D( 12) --> V( 4) amplitude = 0.2718 D( 12) --> V( 10) amplitude = 0.2055 D( 13) --> V( 7) amplitude = -0.2459 D( 13) --> V( 12) amplitude = -0.3220 S( 1) --> V( 4) amplitude = 0.2211 alpha S( 2) --> V( 1) amplitude = -0.3285 alpha Excited state 8: excitation energy (eV) = 0.6000 Total energy for state 8: -152.34041573 au : 0.8539 D( 9) --> V( 3) amplitude = -0.2403 D( 10) --> V( 9) amplitude = 0.1780 D( 11) --> V( 3) amplitude = -0.2290 D( 13) --> V( 5) amplitude = -0.2103 S( 1) --> V( 1) amplitude = -0.4728 alpha S( 1) --> V( 15) amplitude = -0.1506 alpha S( 2) --> S( 1) amplitude = 0.6848 alpha S( 2) --> V( 4) amplitude = 0.2220 alpha Excited state 9: excitation energy (eV) = 0.7647 Total energy for state 9: -152.33436085 au : 1.7311 D( 9) --> V( 5) amplitude = -0.3318 D( 10) --> V( 1) amplitude = -0.3882 D( 11) --> V( 5) amplitude = -0.1849 D( 13) --> V( 3) amplitude = -0.4095 S( 1) --> V( 9) amplitude = 0.4403 alpha S( 1) --> V( 21) amplitude = -0.1573 alpha S( 2) --> S( 2) amplitude = -0.4197 alpha Excited state 10: excitation energy (eV) = 0.8537 Total energy for state 10: -152.33109278 au : 1.8423 D( 10) --> S( 2) amplitude = -0.2408 D( 13) --> V( 13) amplitude = 0.3106 S( 1) --> S( 1) amplitude = 0.7592 alpha S( 1) --> V( 4) amplitude = 0.2388 alpha S( 2) --> V( 1) amplitude = -0.1949 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 6082.05s System time 0.00s Wall time 6089.98s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.473 -11.473 -11.473 -11.473 -0.851 -0.821 -0.793 -0.766 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.424 -0.397 -0.391 -0.387 -0.362 -0.361 -0.260 3 Ag 3 B2u 4 Ag 3 B3u 3 B1g 4 B3u 1 B1u -- Virtual -- -0.082 -0.069 -0.051 -0.035 -0.020 -0.010 0.016 0.040 1 B2g 4 B2u 1 B3g 4 B1g 5 Ag 1 Au 5 B3u 5 B2u 0.044 0.046 0.055 0.069 0.083 0.092 0.096 0.097 6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 7 Ag 7 B3u 7 B2u 0.097 0.101 0.101 0.108 0.119 0.133 0.147 0.152 6 B1g 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u 0.156 0.159 0.196 0.198 0.202 0.229 0.231 0.233 8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g 4 B1u 3 B2g 0.236 0.241 0.242 0.244 0.272 0.274 0.276 0.280 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 10 B1g 11 Ag 0.282 0.294 0.294 0.296 0.298 0.299 0.307 0.309 3 Au 12 B2u 12 Ag 5 B1u 4 B3g 4 B2g 11 B1g 12 B3u 0.331 0.352 0.380 0.391 0.391 0.392 0.394 0.394 13 Ag 4 Au 5 Au 13 B2u 12 B1g 14 Ag 5 B3g 5 B2g 0.397 0.417 0.425 0.429 0.452 0.462 0.471 0.476 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 6 B2g 14 B2u 6 B3g 0.484 0.529 0.530 0.539 0.554 0.568 0.606 0.609 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u 0.613 0.619 0.629 0.633 0.638 0.641 0.650 0.665 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 17 B3u 8 B1u 18 B2u 0.667 0.677 0.678 0.684 0.687 0.693 0.693 0.705 19 Ag 18 B3u 19 B2u 7 B2g 7 B3g 17 B1g 9 B1u 19 B3u 0.705 0.711 0.713 0.731 0.732 0.756 0.758 0.762 20 Ag 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g 0.771 0.771 0.783 0.789 0.791 0.795 0.797 0.803 11 B1u 9 B3g 8 Au 20 B2u 23 Ag 18 B1g 20 B3u 21 B2u 0.804 0.805 0.817 0.819 0.832 0.836 0.839 0.846 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g 0.850 0.872 0.875 0.876 0.883 0.886 0.893 0.902 22 B3u 20 B1g 21 B1g 23 B3u 22 B2u 11 B2g 25 Ag 11 B3g 0.903 0.922 0.929 0.933 0.947 0.958 0.961 0.972 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u 0.977 0.980 1.025 1.029 1.035 1.057 1.061 1.063 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u 1.112 1.113 1.121 1.124 1.130 1.156 1.178 1.200 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g 1.218 1.260 1.280 1.282 1.298 1.307 1.338 1.342 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g 1.398 1.431 1.435 1.460 1.468 1.482 1.496 1.499 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u 1.530 1.541 1.546 1.552 1.581 1.585 1.587 1.588 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u 1.595 1.601 1.623 1.645 1.651 1.667 1.672 1.676 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u 1.704 1.718 1.744 1.761 1.772 1.778 1.810 1.817 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g 1.839 1.842 1.869 1.897 1.905 1.948 1.950 1.967 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u 1.971 1.972 1.977 1.978 1.986 1.999 2.006 2.009 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag 2.022 2.026 2.032 2.040 2.043 2.051 2.055 2.068 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u 2.084 2.097 2.103 2.107 2.108 2.123 2.131 2.154 39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u 2.164 2.168 2.190 2.202 2.202 2.219 2.237 2.240 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g 2.246 2.250 2.251 2.262 2.267 2.284 2.288 2.292 20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag 2.300 2.312 2.313 2.315 2.319 2.319 2.330 2.344 24 B1u 40 B2u 23 B2g 45 Ag 41 B3u 22 B3g 42 B3u 43 B3u 2.351 2.355 2.357 2.366 2.367 2.381 2.382 2.392 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g 2.406 2.412 2.414 2.425 2.437 2.438 2.443 2.461 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au 26 B1u 25 B2g 2.469 2.475 2.477 2.480 2.486 2.501 2.509 2.515 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g 2.524 2.528 2.535 2.540 2.543 2.572 2.583 2.585 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u 2.614 2.615 2.619 2.623 2.631 2.644 2.647 2.663 28 B1u 26 Au 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 45 B1g 2.663 2.706 2.713 2.720 2.722 2.741 2.774 2.816 48 B3u 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g 2.830 2.838 2.844 2.845 2.879 2.893 2.896 2.921 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag 48 B1g 28 Au 2.930 2.936 2.967 3.039 3.042 3.079 3.098 3.114 49 B1g 50 B2u 50 B3u 29 B3g 51 B3u 51 B2u 29 Au 52 Ag 3.148 3.150 3.168 3.174 3.202 3.265 3.265 3.268 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag 30 B3g 52 B3u 3.277 3.297 3.307 3.335 3.357 3.406 3.522 3.526 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u 3.624 3.666 3.696 3.726 3.965 5.725 5.751 5.760 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g 5.800 5.831 5.852 5.864 5.870 5.892 5.912 5.916 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u 5.930 5.946 5.961 5.983 5.988 5.990 5.993 5.997 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u 56 B1g 58 B2u 6.013 6.019 6.022 6.047 6.049 6.060 6.066 6.090 32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 33 Au 6.102 6.109 6.120 6.120 6.125 6.128 6.141 6.148 58 B1g 34 B3g 34 B2g 60 Ag 60 B3u 59 B2u 61 Ag 35 B2g 6.149 6.179 6.181 6.216 6.217 6.231 6.274 6.310 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g 61 B2u 61 B3u 6.312 6.330 6.361 6.377 6.384 6.389 6.403 6.408 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u 6.424 6.430 6.438 6.449 6.450 6.464 6.467 6.471 38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au 6.478 6.480 6.494 6.498 6.498 6.523 6.526 6.528 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g 39 B2g 37 Au 6.529 6.533 6.544 6.544 6.561 6.571 6.572 6.572 66 Ag 38 Au 63 B1g 40 B1u 64 B2u 67 Ag 41 B1u 65 B3u 6.574 6.574 6.577 6.578 6.587 6.589 6.594 6.595 65 B2u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 64 B1g 66 B2u 6.595 6.620 6.637 6.638 6.645 6.653 6.658 6.662 39 Au 65 B1g 40 Au 68 Ag 66 B1g 67 B3u 42 B1u 67 B2u 6.681 6.682 6.693 6.693 6.697 6.705 6.713 6.732 68 B3u 42 B2g 41 B3g 69 Ag 69 B3u 68 B2u 42 B3g 41 Au 6.742 6.748 6.749 6.751 6.773 6.793 6.796 6.801 42 Au 67 B1g 69 B2u 43 B1u 70 Ag 43 B2g 68 B1g 43 B3g 6.803 6.850 6.851 6.887 6.888 6.918 6.956 7.001 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g 7.010 7.127 7.178 7.183 7.210 7.271 7.285 7.311 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u 7.466 7.699 7.745 7.746 7.780 8.078 8.137 8.147 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag 8.149 8.197 8.217 8.224 8.302 8.417 8.429 8.430 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag 8.430 8.441 8.448 8.455 8.498 8.549 8.592 8.600 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u 8.613 8.624 8.633 8.641 8.672 8.674 8.702 8.705 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u 8.758 9.261 9.267 9.275 9.393 21.132 21.262 21.412 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u 21.527 80 B1g Beta MOs, Unrestricted -- Occupied -- -11.467 -11.467 -11.467 -11.467 -0.808 -0.783 -0.740 -0.713 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.428 -0.407 -0.371 -0.344 -0.252 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- -0.030 -0.028 -0.026 -0.012 0.006 0.022 0.023 0.035 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 5 B2u 0.037 0.047 0.051 0.056 0.064 0.079 0.083 0.095 4 B1g 6 Ag 1 Au 6 B3u 6 B2u 5 B1g 6 B1g 7 Ag 0.097 0.098 0.102 0.111 0.111 0.121 0.126 0.138 2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 0.150 0.156 0.156 0.164 0.199 0.204 0.208 0.232 9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g 0.235 0.238 0.239 0.243 0.246 0.247 0.276 0.278 3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g 0.282 0.285 0.285 0.295 0.297 0.302 0.306 0.309 11 Ag 3 Au 11 B3u 12 B2u 12 Ag 4 B3g 5 B1u 4 B2g 0.313 0.314 0.338 0.356 0.385 0.393 0.397 0.399 11 B1g 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B3g 0.399 0.401 0.402 0.422 0.429 0.447 0.473 0.478 5 B2g 13 B2u 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u 0.480 0.489 0.490 0.533 0.540 0.551 0.557 0.571 6 B2g 6 B3g 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 0.610 0.613 0.613 0.622 0.637 0.642 0.646 0.661 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u 0.666 0.670 0.673 0.683 0.684 0.689 0.691 0.699 17 B3u 19 Ag 18 B2u 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g 0.700 0.710 0.712 0.721 0.725 0.736 0.737 0.759 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 7 Au 0.773 0.775 0.781 0.782 0.788 0.792 0.799 0.802 22 Ag 11 B1u 9 B3g 9 B2g 8 Au 20 B2u 23 Ag 18 B1g 0.804 0.809 0.810 0.810 0.820 0.823 0.837 0.839 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag 0.853 0.854 0.861 0.878 0.881 0.882 0.890 0.892 19 B1g 10 Au 22 B3u 20 B1g 23 B3u 21 B1g 11 B2g 22 B2u 0.900 0.906 0.907 0.923 0.932 0.944 0.954 0.965 25 Ag 23 B2u 11 B3g 24 B3u 24 B2u 26 Ag 12 B2g 22 B1g 0.966 0.978 0.983 0.983 1.030 1.038 1.041 1.062 12 B3g 13 B1u 25 B3u 23 B1g 11 Au 27 Ag 25 B2u 24 B1g 1.067 1.068 1.115 1.120 1.129 1.129 1.134 1.154 26 B3u 26 B2u 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 1.179 1.205 1.228 1.269 1.285 1.285 1.308 1.310 27 B3u 13 B3g 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 1.351 1.351 1.402 1.433 1.442 1.464 1.480 1.485 28 B2u 27 B1g 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 1.508 1.510 1.544 1.549 1.549 1.568 1.583 1.588 30 B3u 15 B1u 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u 1.590 1.595 1.597 1.605 1.627 1.655 1.656 1.677 31 B2u 30 B1g 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 33 Ag 1.678 1.686 1.715 1.721 1.747 1.764 1.776 1.783 16 Au 32 B3u 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 1.813 1.819 1.845 1.851 1.877 1.901 1.910 1.950 17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 1.956 1.974 1.975 1.976 1.980 1.988 1.991 2.006 36 Ag 19 B1u 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 2.009 2.014 2.027 2.034 2.040 2.048 2.051 2.053 18 Au 37 Ag 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 2.063 2.075 2.090 2.107 2.108 2.110 2.119 2.127 19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 19 B3g 21 B1u 40 Ag 2.139 2.164 2.168 2.179 2.215 2.218 2.223 2.236 38 B2u 22 B1u 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 2.248 2.249 2.252 2.261 2.262 2.276 2.281 2.294 21 B3g 39 B3u 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g 2.296 2.297 2.309 2.319 2.323 2.324 2.325 2.327 44 Ag 38 B1g 24 B1u 40 B2u 23 B2g 45 Ag 22 B3g 41 B3u 2.337 2.357 2.364 2.367 2.370 2.377 2.380 2.386 42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 42 B2u 2.388 2.398 2.409 2.417 2.421 2.433 2.439 2.444 24 B2g 40 B1g 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au 2.446 2.465 2.476 2.479 2.481 2.485 2.488 2.506 26 B1u 25 B2g 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 2.513 2.517 2.528 2.530 2.538 2.546 2.546 2.576 45 B3u 26 B2g 43 B1g 45 B2u 24 Au 48 Ag 46 B3u 26 B3g 2.586 2.588 2.620 2.623 2.627 2.631 2.633 2.651 25 Au 47 B3u 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u 2.651 2.668 2.669 2.716 2.723 2.724 2.725 2.743 27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 2.783 2.819 2.833 2.842 2.848 2.850 2.885 2.899 28 B2g 29 B2g 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag 2.903 2.924 2.938 2.943 2.972 3.045 3.048 3.086 48 B1g 28 Au 50 B2u 49 B1g 50 B3u 29 B3g 51 B3u 51 B2u 3.104 3.120 3.151 3.154 3.171 3.177 3.207 3.268 29 Au 52 Ag 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag 3.268 3.272 3.285 3.301 3.308 3.338 3.361 3.412 30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 3.526 3.528 3.626 3.668 3.699 3.730 3.967 5.737 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 5.763 5.771 5.818 5.845 5.863 5.878 5.882 5.905 31 B2g 31 B3g 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 5.920 5.931 5.942 5.954 5.972 5.985 5.994 5.999 33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u 6.005 6.007 6.022 6.027 6.027 6.048 6.055 6.068 56 B1g 58 B2u 34 B1u 33 B3g 32 Au 33 B2g 59 B3u 35 B1u 6.069 6.097 6.112 6.118 6.124 6.130 6.131 6.138 57 B1g 33 Au 58 B1g 34 B3g 60 Ag 60 B3u 34 B2g 59 B2u 6.143 6.152 6.153 6.182 6.191 6.224 6.226 6.242 61 Ag 35 B2g 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g 6.284 6.318 6.333 6.335 6.378 6.382 6.398 6.403 61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 6.413 6.416 6.435 6.441 6.449 6.461 6.465 6.475 62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 6.481 6.484 6.485 6.490 6.503 6.504 6.513 6.528 37 B3g 36 Au 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g 6.530 6.539 6.541 6.547 6.551 6.552 6.563 6.573 37 Au 66 Ag 39 B2g 40 B1u 38 Au 63 B1g 64 B2u 67 Ag 6.574 6.575 6.577 6.579 6.582 6.590 6.591 6.591 41 B1u 65 B3u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 65 B2u 6.598 6.598 6.602 6.627 6.637 6.641 6.647 6.655 39 Au 66 B2u 64 B1g 65 B1g 40 Au 68 Ag 66 B1g 67 B3u 6.660 6.665 6.685 6.689 6.696 6.699 6.702 6.710 42 B1u 67 B2u 42 B2g 68 B3u 41 B3g 69 Ag 69 B3u 68 B2u 6.721 6.736 6.748 6.751 6.752 6.754 6.777 6.795 42 B3g 41 Au 69 B2u 42 Au 43 B1u 67 B1g 70 Ag 43 B2g 6.802 6.803 6.814 6.854 6.854 6.890 6.894 6.928 43 B3g 68 B1g 70 B2u 71 Ag 70 B3u 43 Au 69 B1g 71 B3u 6.962 7.006 7.017 7.132 7.178 7.186 7.216 7.273 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 7.296 7.310 7.464 7.703 7.749 7.750 7.785 8.082 72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 8.140 8.150 8.152 8.200 8.221 8.227 8.305 8.419 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 8.432 8.433 8.433 8.443 8.450 8.458 8.501 8.552 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 8.595 8.602 8.615 8.626 8.636 8.644 8.674 8.677 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 8.704 8.708 8.760 9.263 9.269 9.277 9.394 21.136 77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 21.267 21.416 21.531 80 B2u 80 B3u 80 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.047987 0.432519 2 C -0.047987 0.432519 3 C -0.047987 0.432519 4 C -0.047987 0.432519 5 H 0.047987 0.067481 6 H 0.047987 0.067481 7 H 0.047987 0.067481 8 H 0.047987 0.067481 -------------------------------------------------------- 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 -35.9275 XY 0.0000 YY -32.7313 XZ -0.0000 YZ -0.0000 ZZ -31.6187 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 -744.5625 XXXY 0.0000 XXYY -174.0012 XYYY 0.0000 YYYY -552.3197 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -127.8461 XYZZ 0.0000 YYZZ -103.8342 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -51.3080 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueFeb216:43:332021TueFeb216:43:332021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.362464\\@ Total job time: 7425.56s(wall), 7416.47s(cpu) Tue Feb 2 16:43:33 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************