2021-01-25 17:35:21 +01:00
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2021-02-03 22:00:21 +01:00
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Running Job 1 of 2 AVQZ/CBD_sf_td_blyp_avqz.inp
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qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/
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2021-01-25 17:35:21 +01:00
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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2021-02-03 22:00:21 +01:00
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Q-Chem begins on Wed Feb 3 08:19:42 2021
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2021-01-25 17:35:21 +01:00
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Host:
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0
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2021-02-03 22:00:21 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem35793//
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2021-01-25 17:35:21 +01:00
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-BLYP
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$end
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$molecule
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0 3
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C -1.47868321 -1.27004715 0.00000000
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C 1.47868321 -1.27004715 0.00000000
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C -1.47868321 1.27004715 0.00000000
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C 1.47868321 1.27004715 0.00000000
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H -2.91448237 -2.70994518 -0.00000000
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H 2.91448237 -2.70994518 0.00000000
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H -2.91448237 2.70994518 0.00000000
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H 2.91448237 2.70994518 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = BLYP
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BASIS = aug-cc-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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UNRESTRICTED = TRUE
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$end
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2021-02-03 22:00:21 +01:00
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2021-01-25 17:35:21 +01:00
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.4786832100 1.2700471500 -0.0000000000
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2 C -1.4786832100 1.2700471500 0.0000000000
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3 C 1.4786832100 -1.2700471500 -0.0000000000
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4 C -1.4786832100 -1.2700471500 0.0000000000
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5 H 2.9144823700 2.7099451800 -0.0000000000
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6 H -2.9144823700 2.7099451800 0.0000000000
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7 H 2.9144823700 -2.7099451800 -0.0000000000
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8 H -2.9144823700 -2.7099451800 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 52.30311973 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVQZ
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There are 136 shells and 504 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 2.957366
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C ( 3) 2.540094 3.898473
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C ( 4) 3.898473 2.540094 2.957366
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H ( 5) 2.033427 4.623117 4.231059 5.927921
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H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
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H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
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H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
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H ( 7)
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H ( 8) 5.828965
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A cutoff of 1.0D-12 yielded 7720 shell pairs
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There are 105568 function pairs ( 171016 Cartesian)
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Smallest overlap matrix eigenvalue = 3.74E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000080 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: B88 Correlation: LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -153.1263261335 8.91e-04
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2 -153.5452156012 5.32e-04
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3 -152.6417330622 1.65e-03
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4 -153.5830367118 3.22e-04
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5 -153.6071388724 8.57e-05
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6 -153.6085508821 2.05e-05
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7 -153.6087831473 1.18e-05
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8 -153.6089051396 7.73e-06
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9 -153.6091467025 7.15e-06
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10 -153.6093710352 4.32e-06
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11 -153.6093748332 1.04e-06
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12 -153.6093755735 5.06e-07
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13 -153.6093745503 8.19e-08
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14 -153.6093633733 5.38e-08
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15 -153.6093646240 4.90e-08
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16 -153.6093759635 5.83e-09
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17 -153.6093744945 1.05e-08
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18 -153.6093763595 1.94e-09
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19 -153.6093766246 1.09e-10 Convergence criterion met
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---------------------------------------
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2021-02-03 22:00:21 +01:00
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SCF time: CPU 382.06s wall 382.00s
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2021-01-25 17:35:21 +01:00
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<S^2> = 2.186755313
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SCF energy in the final basis set = -153.6093766246
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Total energy in the final basis set = -153.6093766246
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2021-02-03 22:00:21 +01:00
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505
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1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
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-0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231
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3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g
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-- Virtual --
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-0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111
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1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
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-0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043
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5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g
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0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092
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2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag
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0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147
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8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g
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0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200
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10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u
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0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229
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3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u
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0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298
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13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u
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0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366
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5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u
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0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465
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14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u
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0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514
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18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag
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0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558
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18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u
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|
0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615
|
|
|
|
|
17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag
|
|
|
|
|
0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647
|
|
|
|
|
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g
|
|
|
|
|
0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698
|
|
|
|
|
10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g
|
|
|
|
|
0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757
|
|
|
|
|
24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g
|
|
|
|
|
0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816
|
|
|
|
|
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u
|
|
|
|
|
0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906
|
|
|
|
|
25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u
|
|
|
|
|
0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019
|
|
|
|
|
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g
|
|
|
|
|
1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127
|
|
|
|
|
26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u
|
|
|
|
|
1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279
|
|
|
|
|
30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u
|
|
|
|
|
1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407
|
|
|
|
|
14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u
|
|
|
|
|
1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466
|
|
|
|
|
32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au
|
|
|
|
|
1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611
|
|
|
|
|
32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag
|
|
|
|
|
1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730
|
|
|
|
|
17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u
|
|
|
|
|
1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791
|
|
|
|
|
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g
|
|
|
|
|
1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832
|
|
|
|
|
36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u
|
|
|
|
|
1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899
|
|
|
|
|
39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g
|
|
|
|
|
1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979
|
|
|
|
|
38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
|
|
|
|
|
1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042
|
|
|
|
|
39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g
|
|
|
|
|
2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091
|
|
|
|
|
24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u
|
|
|
|
|
2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142
|
|
|
|
|
23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u
|
|
|
|
|
2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199
|
|
|
|
|
24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag
|
|
|
|
|
2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268
|
|
|
|
|
44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
|
|
|
|
|
2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337
|
|
|
|
|
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
|
|
|
|
|
2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396
|
|
|
|
|
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
|
|
|
|
|
2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552
|
|
|
|
|
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
|
|
|
|
|
2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642
|
|
|
|
|
29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g
|
|
|
|
|
2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825
|
|
|
|
|
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
|
|
|
|
|
2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965
|
|
|
|
|
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag
|
|
|
|
|
2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234
|
|
|
|
|
53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
|
|
|
|
|
3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201
|
|
|
|
|
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
|
|
|
|
|
5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516
|
|
|
|
|
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
|
|
|
|
|
5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592
|
|
|
|
|
58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u
|
|
|
|
|
5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659
|
|
|
|
|
60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u
|
|
|
|
|
5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742
|
|
|
|
|
60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u
|
|
|
|
|
5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850
|
|
|
|
|
35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
|
|
|
|
|
5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973
|
|
|
|
|
61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u
|
|
|
|
|
5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030
|
|
|
|
|
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u
|
|
|
|
|
6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086
|
|
|
|
|
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
|
|
|
|
|
6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151
|
|
|
|
|
38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g
|
|
|
|
|
6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265
|
|
|
|
|
65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u
|
|
|
|
|
6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282
|
|
|
|
|
68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g
|
|
|
|
|
6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357
|
|
|
|
|
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag
|
|
|
|
|
6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443
|
|
|
|
|
69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
|
|
|
|
|
6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566
|
|
|
|
|
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u
|
|
|
|
|
6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854
|
|
|
|
|
72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u
|
|
|
|
|
7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745
|
|
|
|
|
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
|
|
|
|
|
7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061
|
|
|
|
|
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
|
|
|
|
|
8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193
|
|
|
|
|
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
|
|
|
|
|
8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332
|
|
|
|
|
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
|
|
|
|
|
8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163
|
|
|
|
|
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
|
|
|
|
|
20.274
|
|
|
|
|
80 B1g
|
|
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470
|
|
|
|
|
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
|
|
|
|
|
-0.286 -0.273 -0.259 -0.243 -0.239
|
|
|
|
|
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
|
|
|
|
|
-- Virtual --
|
|
|
|
|
-0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140
|
|
|
|
|
4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g
|
|
|
|
|
-0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032
|
|
|
|
|
5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
|
|
|
|
|
0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078
|
|
|
|
|
7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
|
|
|
|
|
0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143
|
|
|
|
|
8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g
|
|
|
|
|
0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192
|
|
|
|
|
3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
|
|
|
|
|
0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215
|
|
|
|
|
11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g
|
|
|
|
|
0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298
|
|
|
|
|
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u
|
|
|
|
|
0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335
|
|
|
|
|
6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u
|
|
|
|
|
0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450
|
|
|
|
|
6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g
|
|
|
|
|
0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509
|
|
|
|
|
18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u
|
|
|
|
|
0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554
|
|
|
|
|
6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag
|
|
|
|
|
0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611
|
|
|
|
|
7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au
|
|
|
|
|
0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643
|
|
|
|
|
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
|
|
|
|
|
0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693
|
|
|
|
|
20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag
|
|
|
|
|
0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746
|
|
|
|
|
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
|
|
|
|
|
0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809
|
|
|
|
|
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
|
|
|
|
|
0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880
|
|
|
|
|
22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
|
|
|
|
|
0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972
|
|
|
|
|
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u
|
|
|
|
|
0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120
|
|
|
|
|
25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
|
|
|
|
|
1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272
|
|
|
|
|
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u
|
|
|
|
|
1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395
|
|
|
|
|
15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
|
|
|
|
|
1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446
|
|
|
|
|
16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag
|
|
|
|
|
1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543
|
|
|
|
|
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag
|
|
|
|
|
1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708
|
|
|
|
|
35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au
|
|
|
|
|
1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776
|
|
|
|
|
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u
|
|
|
|
|
1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823
|
|
|
|
|
37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u
|
|
|
|
|
1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894
|
|
|
|
|
38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g
|
|
|
|
|
1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980
|
|
|
|
|
22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
|
|
|
|
|
2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039
|
|
|
|
|
39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g
|
|
|
|
|
2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080
|
|
|
|
|
24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag
|
|
|
|
|
2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131
|
|
|
|
|
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u
|
|
|
|
|
2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196
|
|
|
|
|
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
|
|
|
|
|
2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252
|
|
|
|
|
47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g
|
|
|
|
|
2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320
|
|
|
|
|
45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u
|
|
|
|
|
2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388
|
|
|
|
|
26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u
|
|
|
|
|
2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477
|
|
|
|
|
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g
|
|
|
|
|
2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609
|
|
|
|
|
28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au
|
|
|
|
|
2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794
|
|
|
|
|
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
|
|
|
|
|
2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970
|
|
|
|
|
52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag
|
|
|
|
|
2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117
|
|
|
|
|
52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u
|
|
|
|
|
3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202
|
|
|
|
|
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
|
|
|
|
|
5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495
|
|
|
|
|
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
|
|
|
|
|
5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590
|
|
|
|
|
32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u
|
|
|
|
|
5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683
|
|
|
|
|
58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u
|
|
|
|
|
5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737
|
|
|
|
|
33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u
|
|
|
|
|
5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843
|
|
|
|
|
34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au
|
|
|
|
|
5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979
|
|
|
|
|
61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g
|
|
|
|
|
5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066
|
|
|
|
|
37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
|
|
|
|
|
6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116
|
|
|
|
|
37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g
|
|
|
|
|
6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160
|
|
|
|
|
66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u
|
|
|
|
|
6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234
|
|
|
|
|
65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u
|
|
|
|
|
6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262
|
|
|
|
|
41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g
|
|
|
|
|
6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335
|
|
|
|
|
68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u
|
|
|
|
|
6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399
|
|
|
|
|
69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
|
|
|
|
|
6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521
|
|
|
|
|
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
|
|
|
|
|
6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833
|
|
|
|
|
71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
|
|
|
|
|
6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624
|
|
|
|
|
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
|
|
|
|
|
7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000
|
|
|
|
|
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
|
|
|
|
|
8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087
|
|
|
|
|
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
|
|
|
|
|
8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255
|
|
|
|
|
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
|
|
|
|
|
8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905
|
|
|
|
|
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
|
|
|
|
|
20.031 20.180 20.291
|
|
|
|
|
80 B2u 80 B3u 80 B1g
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
1 C 0.004589 0.710971
|
|
|
|
|
2 C 0.004589 0.710971
|
|
|
|
|
3 C 0.004589 0.710971
|
|
|
|
|
4 C 0.004589 0.710971
|
|
|
|
|
5 H -0.004589 -0.210971
|
|
|
|
|
6 H -0.004589 -0.210971
|
|
|
|
|
7 H -0.004589 -0.210971
|
|
|
|
|
8 H -0.004589 -0.210971
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
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 -33.4380 XY 0.0000 YY -32.8251
|
|
|
|
|
XZ -0.0000 YZ -0.0000 ZZ -30.1991
|
|
|
|
|
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 -696.2983 XXXY 0.0000 XXYY -206.9608
|
|
|
|
|
XYYY 0.0000 YYYY -553.8403 XXXZ -0.0000
|
|
|
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
|
|
|
XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5748
|
|
|
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
|
|
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:072021WedFeb308:26:072021\0\\#,ProcedureUnspecified,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\\\@
|
|
|
|
|
|
|
|
|
|
Total job time: 385.53s(wall), 384.64s(cpu)
|
|
|
|
|
Wed Feb 3 08:26:07 2021
|
|
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
|
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|
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|
|
Running Job 2 of 2 AVQZ/CBD_sf_td_blyp_avqz.inp
|
|
|
|
|
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.1 /mnt/beegfs/tmpdir/qchem35793/ 0
|
|
|
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_35793.1 /mnt/beegfs/tmpdir/qchem35793/
|
|
|
|
|
Welcome to Q-Chem
|
|
|
|
|
A Quantum Leap Into The Future Of Chemistry
|
|
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|
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
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|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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|
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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|
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
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|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
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|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
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|
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
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|
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
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|
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
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|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
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|
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
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|
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
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|
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
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|
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
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|
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
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|
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
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|
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
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|
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
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|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
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|
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
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|
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
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|
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
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|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
|
|
|
|
P. M. W. Gill, M. Head-Gordon
|
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|
|
Contributors to earlier versions of Q-Chem not listed above:
|
|
|
|
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
|
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|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
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|
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
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|
Please cite Q-Chem as follows:
|
|
|
|
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
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|
|
|
DOI: 10.1080/00268976.2014.952696
|
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|
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
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|
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|
|
|
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|
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
|
|
|
|
http://arma.sourceforge.net/
|
|
|
|
|
|
|
|
|
|
Q-Chem begins on Wed Feb 3 08:26:07 2021
|
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|
|
Host:
|
|
|
|
|
0
|
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|
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|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem35793//
|
|
|
|
|
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
|
|
|
|
|
The previous job contains 0 fragments, simply inherited here
|
|
|
|
|
|
|
|
|
|
Checking the input file for inconsistencies... ...done.
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
User input:
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
$molecule
|
|
|
|
|
read
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
$rem
|
|
|
|
|
JOBTYPE = sp
|
|
|
|
|
METHOD = BLYP
|
|
|
|
|
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 = 20
|
|
|
|
|
CIS_SINGLETS = TRUE
|
|
|
|
|
CIS_TRIPLETS = TRUE
|
|
|
|
|
SCF_GUESS = READ
|
|
|
|
|
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 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)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 2.957366
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C ( 3) 2.540094 3.898473
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C ( 4) 3.898473 2.540094 2.957366
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H ( 5) 2.033427 4.623117 4.231059 5.927921
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H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
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H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
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H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
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H ( 7)
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H ( 8) 5.828965
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A cutoff of 1.0D-12 yielded 7720 shell pairs
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There are 105568 function pairs ( 171016 Cartesian)
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Smallest overlap matrix eigenvalue = 3.74E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000080 hartrees
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Guess MOs from SCF MO coefficient file
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: B88 Correlation: LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -153.6093766219 6.49e-11
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2 -153.6093766352 2.37e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 40.97s wall 41.00s
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<S^2> = 2.186755496
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SCF energy in the final basis set = -153.6093766352
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Total energy in the final basis set = -153.6093766352
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2021-01-25 17:35:21 +01:00
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 20 0 0.000000 0.000000 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 0.8664
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2021-02-03 22:00:21 +01:00
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Total energy for state 1: -153.57753878 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 2.1284
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S( 2) --> S( 1) amplitude = 1.0000 alpha
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Excited state 2: excitation energy (eV) = 0.8832
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2021-02-03 22:00:21 +01:00
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Total energy for state 2: -153.57691934 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1552
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S( 2) --> S( 2) amplitude = 1.0000 alpha
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Excited state 3: excitation energy (eV) = 1.0115
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Total energy for state 3: -153.57220622 au
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<S**2> : 1.1655
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S( 1) --> S( 1) amplitude = 1.0000 alpha
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Excited state 4: excitation energy (eV) = 1.0283
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2021-02-03 22:00:21 +01:00
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Total energy for state 4: -153.57158679 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 0.1924
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S( 1) --> S( 2) amplitude = 1.0000 alpha
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Excited state 5: excitation energy (eV) = 1.3724
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2021-02-03 22:00:21 +01:00
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Total energy for state 5: -153.55894306 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1536
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S( 2) --> V( 1) amplitude = 1.0000 alpha
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Excited state 6: excitation energy (eV) = 1.3974
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Total energy for state 6: -153.55802252 au
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<S**2> : 1.1655
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D( 13) --> S( 1) amplitude = 1.0000
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Excited state 7: excitation energy (eV) = 1.4143
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2021-02-03 22:00:21 +01:00
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Total energy for state 7: -153.55740309 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1868
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D( 13) --> S( 2) amplitude = 1.0000
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Excited state 8: excitation energy (eV) = 1.4247
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Total energy for state 8: -153.55702032 au
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<S**2> : 2.1645
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D( 12) --> S( 1) amplitude = 1.0000
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Excited state 9: excitation energy (eV) = 1.4415
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2021-02-03 22:00:21 +01:00
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Total energy for state 9: -153.55640089 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1914
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D( 12) --> S( 2) amplitude = 1.0000
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Excited state 10: excitation energy (eV) = 1.4479
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2021-02-03 22:00:21 +01:00
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Total energy for state 10: -153.55616551 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 2.1118
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S( 2) --> V( 2) amplitude = 1.0000 alpha
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Excited state 11: excitation energy (eV) = 1.5175
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2021-02-03 22:00:21 +01:00
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Total energy for state 11: -153.55361050 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1868
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S( 1) --> V( 1) amplitude = 1.0000 alpha
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Excited state 12: excitation energy (eV) = 1.5222
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2021-02-03 22:00:21 +01:00
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Total energy for state 12: -153.55343621 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 2.1073
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D( 11) --> S( 1) amplitude = 1.0000
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Excited state 13: excitation energy (eV) = 1.5391
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2021-02-03 22:00:21 +01:00
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Total energy for state 13: -153.55281677 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1342
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D( 11) --> S( 2) amplitude = 1.0000
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Excited state 14: excitation energy (eV) = 1.5931
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2021-02-03 22:00:21 +01:00
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Total energy for state 14: -153.55083296 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1489
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S( 1) --> V( 2) amplitude = 1.0000 alpha
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Excited state 15: excitation energy (eV) = 1.7810
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2021-02-03 22:00:21 +01:00
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Total energy for state 15: -153.54392587 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 2.1496
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S( 2) --> V( 3) amplitude = 1.0000 alpha
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Excited state 16: excitation energy (eV) = 1.9034
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2021-02-03 22:00:21 +01:00
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Total energy for state 16: -153.53942680 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 0.1907
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D( 13) --> V( 1) amplitude = 1.0000
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Excited state 17: excitation energy (eV) = 1.9261
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2021-02-03 22:00:21 +01:00
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Total energy for state 17: -153.53859332 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1868
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S( 1) --> V( 3) amplitude = 1.0000 alpha
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Excited state 18: excitation energy (eV) = 1.9307
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2021-02-03 22:00:21 +01:00
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Total energy for state 18: -153.53842460 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 1.1898
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D( 12) --> V( 1) amplitude = 1.0000
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Excited state 19: excitation energy (eV) = 1.9790
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Total energy for state 19: -153.53664925 au
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<S**2> : 1.1489
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D( 13) --> V( 2) amplitude = 1.0000
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Excited state 20: excitation energy (eV) = 2.0045
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2021-02-03 22:00:21 +01:00
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Total energy for state 20: -153.53571343 au
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2021-01-25 17:35:21 +01:00
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<S**2> : 2.1386
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D( 10) --> S( 1) amplitude = 1.0000
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 1.88s
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System time 0.00s
|
2021-02-03 22:00:21 +01:00
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Wall time 2.14s
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2021-01-25 17:35:21 +01:00
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505
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1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
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-0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231
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3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g
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-- Virtual --
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-0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111
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1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
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-0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043
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5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g
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0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092
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2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag
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0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147
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8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g
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0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200
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10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u
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0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229
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3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u
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0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298
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13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u
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0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366
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5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u
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0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465
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14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u
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0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514
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18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag
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0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558
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18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u
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0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615
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17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag
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0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647
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9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g
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0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698
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10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g
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0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757
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24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g
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0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816
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23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u
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0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906
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25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u
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0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019
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28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g
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1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127
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26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u
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1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279
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30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u
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1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407
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14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u
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1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466
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32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au
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1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611
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32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag
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1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730
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17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u
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1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791
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35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g
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1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832
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36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u
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1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899
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39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g
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1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979
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38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
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1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042
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39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g
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2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091
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24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u
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2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142
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23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u
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2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199
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24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag
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2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268
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44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
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2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337
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43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
|
|
|
|
|
2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396
|
|
|
|
|
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
|
|
|
|
|
2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552
|
|
|
|
|
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
|
|
|
|
|
2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642
|
|
|
|
|
29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g
|
|
|
|
|
2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825
|
|
|
|
|
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
|
|
|
|
|
2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965
|
|
|
|
|
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag
|
|
|
|
|
2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234
|
|
|
|
|
53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
|
|
|
|
|
3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201
|
|
|
|
|
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
|
|
|
|
|
5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516
|
|
|
|
|
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
|
|
|
|
|
5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592
|
|
|
|
|
58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u
|
|
|
|
|
5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659
|
|
|
|
|
60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u
|
|
|
|
|
5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742
|
|
|
|
|
60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u
|
|
|
|
|
5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850
|
|
|
|
|
35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
|
|
|
|
|
5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973
|
|
|
|
|
61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u
|
|
|
|
|
5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030
|
|
|
|
|
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u
|
|
|
|
|
6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086
|
|
|
|
|
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
|
|
|
|
|
6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151
|
|
|
|
|
38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g
|
|
|
|
|
6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265
|
|
|
|
|
65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u
|
|
|
|
|
6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282
|
|
|
|
|
68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g
|
|
|
|
|
6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357
|
|
|
|
|
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag
|
|
|
|
|
6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443
|
|
|
|
|
69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
|
|
|
|
|
6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566
|
|
|
|
|
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u
|
|
|
|
|
6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854
|
|
|
|
|
72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u
|
|
|
|
|
7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745
|
|
|
|
|
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
|
|
|
|
|
7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061
|
|
|
|
|
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
|
|
|
|
|
8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193
|
|
|
|
|
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
|
|
|
|
|
8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332
|
|
|
|
|
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
|
|
|
|
|
8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163
|
|
|
|
|
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
|
|
|
|
|
20.274
|
|
|
|
|
80 B1g
|
|
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470
|
|
|
|
|
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
|
|
|
|
|
-0.286 -0.273 -0.259 -0.243 -0.239
|
|
|
|
|
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
|
|
|
|
|
-- Virtual --
|
|
|
|
|
-0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140
|
|
|
|
|
4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g
|
|
|
|
|
-0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032
|
|
|
|
|
5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
|
|
|
|
|
0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078
|
|
|
|
|
7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
|
|
|
|
|
0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143
|
|
|
|
|
8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g
|
|
|
|
|
0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192
|
|
|
|
|
3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
|
|
|
|
|
0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215
|
|
|
|
|
11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g
|
|
|
|
|
0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298
|
|
|
|
|
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u
|
|
|
|
|
0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335
|
|
|
|
|
6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u
|
|
|
|
|
0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450
|
|
|
|
|
6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g
|
|
|
|
|
0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509
|
|
|
|
|
18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u
|
|
|
|
|
0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554
|
|
|
|
|
6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag
|
|
|
|
|
0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611
|
|
|
|
|
7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au
|
|
|
|
|
0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643
|
|
|
|
|
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
|
|
|
|
|
0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693
|
|
|
|
|
20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag
|
|
|
|
|
0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746
|
|
|
|
|
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
|
|
|
|
|
0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809
|
|
|
|
|
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
|
|
|
|
|
0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880
|
|
|
|
|
22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
|
|
|
|
|
0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972
|
|
|
|
|
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u
|
|
|
|
|
0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120
|
|
|
|
|
25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
|
|
|
|
|
1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272
|
|
|
|
|
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u
|
|
|
|
|
1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395
|
|
|
|
|
15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
|
|
|
|
|
1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446
|
|
|
|
|
16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag
|
|
|
|
|
1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543
|
|
|
|
|
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag
|
|
|
|
|
1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708
|
|
|
|
|
35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au
|
|
|
|
|
1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776
|
|
|
|
|
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u
|
|
|
|
|
1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823
|
|
|
|
|
37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u
|
|
|
|
|
1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894
|
|
|
|
|
38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g
|
|
|
|
|
1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980
|
|
|
|
|
22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
|
|
|
|
|
2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039
|
|
|
|
|
39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g
|
|
|
|
|
2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080
|
|
|
|
|
24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag
|
|
|
|
|
2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131
|
|
|
|
|
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u
|
|
|
|
|
2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196
|
|
|
|
|
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
|
|
|
|
|
2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252
|
|
|
|
|
47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g
|
|
|
|
|
2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320
|
|
|
|
|
45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u
|
|
|
|
|
2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388
|
|
|
|
|
26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u
|
|
|
|
|
2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477
|
|
|
|
|
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g
|
|
|
|
|
2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609
|
|
|
|
|
28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au
|
|
|
|
|
2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794
|
|
|
|
|
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
|
|
|
|
|
2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970
|
|
|
|
|
52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag
|
|
|
|
|
2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117
|
|
|
|
|
52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u
|
|
|
|
|
3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202
|
|
|
|
|
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
|
|
|
|
|
5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495
|
|
|
|
|
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
|
|
|
|
|
5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590
|
|
|
|
|
32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u
|
|
|
|
|
5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683
|
|
|
|
|
58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u
|
|
|
|
|
5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737
|
|
|
|
|
33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u
|
|
|
|
|
5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843
|
|
|
|
|
34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au
|
|
|
|
|
5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979
|
|
|
|
|
61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g
|
|
|
|
|
5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066
|
|
|
|
|
37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
|
|
|
|
|
6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116
|
|
|
|
|
37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g
|
|
|
|
|
6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160
|
|
|
|
|
66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u
|
|
|
|
|
6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234
|
|
|
|
|
65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u
|
|
|
|
|
6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262
|
|
|
|
|
41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g
|
|
|
|
|
6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335
|
|
|
|
|
68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u
|
|
|
|
|
6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399
|
|
|
|
|
69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
|
|
|
|
|
6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521
|
|
|
|
|
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
|
|
|
|
|
6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833
|
|
|
|
|
71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
|
|
|
|
|
6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624
|
|
|
|
|
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
|
|
|
|
|
7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000
|
|
|
|
|
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
|
|
|
|
|
8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087
|
|
|
|
|
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
|
|
|
|
|
8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255
|
|
|
|
|
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
|
|
|
|
|
8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905
|
|
|
|
|
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
|
|
|
|
|
20.031 20.180 20.291
|
|
|
|
|
80 B2u 80 B3u 80 B1g
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
1 C 0.004589 0.710971
|
|
|
|
|
2 C 0.004589 0.710971
|
|
|
|
|
3 C 0.004589 0.710971
|
|
|
|
|
4 C 0.004589 0.710971
|
|
|
|
|
5 H -0.004589 -0.210971
|
|
|
|
|
6 H -0.004589 -0.210971
|
|
|
|
|
7 H -0.004589 -0.210971
|
|
|
|
|
8 H -0.004589 -0.210971
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
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)
|
2021-02-03 22:00:21 +01:00
|
|
|
XX -33.4380 XY 0.0000 YY -32.8250
|
2021-01-25 17:35:21 +01:00
|
|
|
XZ -0.0000 YZ -0.0000 ZZ -30.1991
|
|
|
|
|
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)
|
2021-02-03 22:00:21 +01:00
|
|
|
XXXX -696.2976 XXXY 0.0000 XXYY -206.9603
|
|
|
|
|
XYYY 0.0000 YYYY -553.8397 XXXZ -0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
2021-02-03 22:00:21 +01:00
|
|
|
XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5747
|
2021-01-25 17:35:21 +01:00
|
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
2021-02-03 22:00:21 +01:00
|
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:552021WedFeb308:26:552021\0\\#,ProcedureUnspecified,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\\\@
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-02-03 22:00:21 +01:00
|
|
|
Total job time: 47.33s(wall), 45.39s(cpu)
|
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|
Wed Feb 3 08:26:55 2021
|
2021-01-25 17:35:21 +01:00
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*************************************************************
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* *
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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*************************************************************
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