2021-01-25 17:35:21 +01:00
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2021-02-08 15:47:19 +01:00
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Running Job 1 of 1 AVQZ/CBD_sf_cis_avqz.inp
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qchem AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/
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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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2021-02-08 15:47:19 +01:00
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Q-Chem begins on Mon Feb 8 11:28:22 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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2021-02-08 15:47:19 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem32769//
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2021-02-01 07:22:00 +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-CIS
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$end
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$molecule
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2021-02-03 22:00:21 +01:00
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0 3
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2021-02-08 15:47:19 +01:00
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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2021-02-01 07:22:00 +01:00
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$end
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2021-01-25 17:35:21 +01:00
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$rem
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JOBTYPE = sp
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METHOD = HF
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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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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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2021-02-08 15:47:19 +01:00
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CIS_N_ROOTS = 20
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2021-01-25 17:35:21 +01:00
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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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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2021-02-08 15:47:19 +01:00
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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2021-01-25 17:35:21 +01:00
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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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2021-02-08 15:47:19 +01:00
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Nuclear Repulsion Energy = 98.83857161 hartrees
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2021-01-25 17:35:21 +01:00
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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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2021-02-08 15:47:19 +01:00
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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2021-01-25 17:35:21 +01:00
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H ( 7)
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2021-02-08 15:47:19 +01:00
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H ( 8) 3.084555
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2021-01-25 17:35:21 +01:00
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2021-02-08 15:47:19 +01:00
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A cutoff of 1.0D-12 yielded 9126 shell pairs
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There are 126486 function pairs ( 204852 Cartesian)
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Smallest overlap matrix eigenvalue = 6.08E-07
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Linear dependence detected in AO basis
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Tighter screening thresholds may be required for diffuse basis sets
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Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
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Number of orthogonalized atomic orbitals = 503
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Maximum deviation from orthogonality = 1.349E-10
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2021-01-25 17:35:21 +01:00
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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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2021-02-08 15:47:19 +01:00
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Nucleus-field energy = 0.0000000022 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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2021-01-25 17:35:21 +01:00
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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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Hartree-Fock
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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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2021-02-08 15:47:19 +01:00
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1 -155.1299375991 7.07e-03
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2 -153.6296355923 4.97e-04
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3 -153.6736336845 1.34e-04
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4 -153.6775396488 4.16e-05
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5 -153.6778039657 1.16e-05
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6 -153.6778461173 5.23e-06
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7 -153.6778580863 1.96e-06
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8 -153.6778600556 4.07e-07
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9 -153.6778601306 9.16e-08
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10 -153.6778601346 2.23e-08
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11 -153.6778601334 5.48e-09
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12 -153.6778601351 1.19e-09
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13 -153.6778601344 2.60e-10 Convergence criterion met
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2021-01-25 17:35:21 +01:00
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---------------------------------------
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2021-02-08 15:47:19 +01:00
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SCF time: CPU 1487.97s wall 1488.00s
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<S^2> = 2.019348030
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SCF energy in the final basis set = -153.6778601344
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Total energy in the final basis set = -153.6778601344
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2021-01-25 17:35:21 +01:00
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Spin-flip UCIS 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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2021-02-08 15:47:19 +01:00
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1 0 20 0.007183 0.000997
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2 0 20 0.004542 0.000591
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3 0 20 0.004286 0.001093
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4 0 20 0.001707 0.000366
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5 0 20 0.001801 0.000762
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6 4 16 0.000502 0.000204
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7 6 14 0.000160 0.000050
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8 15 5 0.000045 0.000022
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9 17 3 0.000016 0.000007
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10 19 1 0.000008 0.000002
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11 20 0 0.000007 0.000001 Roots Converged
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2021-01-25 17:35:21 +01:00
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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2021-02-08 15:47:19 +01:00
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Excited state 1: excitation energy (eV) = -1.2673
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Total energy for state 1: -153.72443385 au
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<S**2> : 0.0855
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S( 1) --> V( 16) amplitude = 0.2185 alpha
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S( 2) --> V( 3) amplitude = 0.8476 alpha
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S( 2) --> V( 10) amplitude = -0.3706 alpha
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Excited state 2: excitation energy (eV) = 0.2039
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Total energy for state 2: -153.67036516 au
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<S**2> : 2.0541
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S( 1) --> V( 3) amplitude = -0.6160 alpha
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S( 1) --> V( 10) amplitude = 0.2843 alpha
|
|
|
|
|
S( 2) --> V( 4) amplitude = 0.4121 alpha
|
|
|
|
|
S( 2) --> V( 16) amplitude = -0.5446 alpha
|
|
|
|
|
S( 2) --> V( 35) amplitude = -0.1662 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 3: excitation energy (eV) = 2.4342
|
|
|
|
|
Total energy for state 3: -153.58840503 au
|
|
|
|
|
<S**2> : 0.0579
|
|
|
|
|
S( 1) --> V( 3) amplitude = -0.6447 alpha
|
|
|
|
|
S( 1) --> V( 10) amplitude = 0.2689 alpha
|
|
|
|
|
S( 2) --> V( 4) amplitude = -0.4787 alpha
|
|
|
|
|
S( 2) --> V( 16) amplitude = 0.4976 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 4: excitation energy (eV) = 3.8405
|
|
|
|
|
Total energy for state 4: -153.53672485 au
|
|
|
|
|
<S**2> : 1.0238
|
|
|
|
|
S( 2) --> S( 1) amplitude = 0.8759 alpha
|
|
|
|
|
S( 2) --> V( 9) amplitude = -0.2034 alpha
|
|
|
|
|
S( 2) --> V( 15) amplitude = 0.4029 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 5: excitation energy (eV) = 4.0750
|
|
|
|
|
Total energy for state 5: -153.52810770 au
|
|
|
|
|
<S**2> : 0.1001
|
|
|
|
|
S( 1) --> V( 4) amplitude = -0.5628 alpha
|
|
|
|
|
S( 1) --> V( 16) amplitude = 0.6950 alpha
|
|
|
|
|
S( 1) --> V( 35) amplitude = 0.1921 alpha
|
|
|
|
|
S( 2) --> V( 3) amplitude = -0.3403 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 6: excitation energy (eV) = 4.2365
|
|
|
|
|
Total energy for state 6: -153.52217151 au
|
|
|
|
|
<S**2> : 1.0263
|
|
|
|
|
S( 2) --> S( 2) amplitude = 0.7869 alpha
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.4515 alpha
|
|
|
|
|
S( 2) --> V( 12) amplitude = -0.1738 alpha
|
|
|
|
|
S( 2) --> V( 20) amplitude = -0.2557 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 7: excitation energy (eV) = 4.3176
|
|
|
|
|
Total energy for state 7: -153.51918998 au
|
|
|
|
|
<S**2> : 1.0254
|
|
|
|
|
S( 2) --> V( 1) amplitude = 0.8458 alpha
|
|
|
|
|
S( 2) --> V( 8) amplitude = 0.4513 alpha
|
|
|
|
|
S( 2) --> V( 13) amplitude = -0.1642 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 8: excitation energy (eV) = 4.6208
|
|
|
|
|
Total energy for state 8: -153.50805042 au
|
|
|
|
|
<S**2> : 1.0221
|
|
|
|
|
S( 2) --> V( 5) amplitude = 0.9694 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 9: excitation energy (eV) = 4.8286
|
|
|
|
|
Total energy for state 9: -153.50041195 au
|
|
|
|
|
<S**2> : 1.0266
|
|
|
|
|
D( 11) --> V( 3) amplitude = 0.5495
|
|
|
|
|
D( 11) --> V( 10) amplitude = -0.2596
|
|
|
|
|
S( 2) --> V( 11) amplitude = 0.2953 alpha
|
|
|
|
|
S( 2) --> V( 26) amplitude = 0.5410 alpha
|
|
|
|
|
S( 2) --> V( 43) amplitude = 0.2308 alpha
|
|
|
|
|
S( 2) --> V( 47) amplitude = 0.2906 alpha
|
|
|
|
|
S( 2) --> V( 48) amplitude = 0.1803 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 10: excitation energy (eV) = 4.9974
|
|
|
|
|
Total energy for state 10: -153.49421033 au
|
|
|
|
|
<S**2> : 1.0497
|
|
|
|
|
D( 13) --> V( 3) amplitude = 0.7973
|
|
|
|
|
D( 13) --> V( 10) amplitude = -0.3448
|
|
|
|
|
S( 2) --> S( 2) amplitude = -0.2980 alpha
|
|
|
|
|
S( 2) --> V( 20) amplitude = -0.2100 alpha
|
|
|
|
|
S( 2) --> V( 42) amplitude = 0.1559 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 11: excitation energy (eV) = 5.0345
|
|
|
|
|
Total energy for state 11: -153.49284680 au
|
|
|
|
|
<S**2> : 1.0237
|
|
|
|
|
S( 2) --> S( 1) amplitude = 0.2517 alpha
|
|
|
|
|
S( 2) --> V( 9) amplitude = 0.8693 alpha
|
|
|
|
|
S( 2) --> V( 21) amplitude = 0.3247 alpha
|
|
|
|
|
S( 2) --> V( 28) amplitude = -0.2172 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 12: excitation energy (eV) = 5.0594
|
|
|
|
|
Total energy for state 12: -153.49193208 au
|
|
|
|
|
<S**2> : 1.0249
|
|
|
|
|
S( 2) --> V( 2) amplitude = 0.8689 alpha
|
|
|
|
|
S( 2) --> V( 14) amplitude = -0.4320 alpha
|
|
|
|
|
S( 2) --> V( 25) amplitude = 0.1662 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 13: excitation energy (eV) = 5.3537
|
|
|
|
|
Total energy for state 13: -153.48111557 au
|
|
|
|
|
<S**2> : 1.0231
|
|
|
|
|
S( 2) --> V( 6) amplitude = 0.9656 alpha
|
|
|
|
|
S( 2) --> V( 24) amplitude = 0.2376 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 14: excitation energy (eV) = 5.6503
|
|
|
|
|
Total energy for state 14: -153.47021643 au
|
|
|
|
|
<S**2> : 1.0291
|
|
|
|
|
D( 13) --> V( 3) amplitude = -0.3375
|
|
|
|
|
S( 2) --> S( 2) amplitude = -0.4640 alpha
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.5627 alpha
|
|
|
|
|
S( 2) --> V( 20) amplitude = -0.4735 alpha
|
|
|
|
|
S( 2) --> V( 42) amplitude = 0.2424 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 15: excitation energy (eV) = 5.8074
|
|
|
|
|
Total energy for state 15: -153.46444039 au
|
|
|
|
|
<S**2> : 0.9989
|
|
|
|
|
S( 2) --> V( 3) amplitude = 0.3870 alpha
|
|
|
|
|
S( 2) --> V( 10) amplitude = 0.8871 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 16: excitation energy (eV) = 5.8681
|
|
|
|
|
Total energy for state 16: -153.46221054 au
|
|
|
|
|
<S**2> : 1.0136
|
|
|
|
|
S( 2) --> V( 4) amplitude = 0.7703 alpha
|
|
|
|
|
S( 2) --> V( 16) amplitude = 0.5807 alpha
|
|
|
|
|
S( 2) --> V( 35) amplitude = 0.2043 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 17: excitation energy (eV) = 6.0001
|
|
|
|
|
Total energy for state 17: -153.45736157 au
|
|
|
|
|
<S**2> : 1.0242
|
|
|
|
|
S( 2) --> V( 1) amplitude = -0.5004 alpha
|
|
|
|
|
S( 2) --> V( 8) amplitude = 0.7909 alpha
|
|
|
|
|
S( 2) --> V( 19) amplitude = -0.1820 alpha
|
|
|
|
|
S( 2) --> V( 23) amplitude = -0.2616 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 18: excitation energy (eV) = 6.2937
|
|
|
|
|
Total energy for state 18: -153.44657200 au
|
|
|
|
|
<S**2> : 1.0249
|
|
|
|
|
S( 2) --> S( 1) amplitude = -0.4066 alpha
|
|
|
|
|
S( 2) --> V( 15) amplitude = 0.8586 alpha
|
|
|
|
|
S( 2) --> V( 37) amplitude = 0.1980 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 19: excitation energy (eV) = 6.4206
|
|
|
|
|
Total energy for state 19: -153.44190702 au
|
|
|
|
|
<S**2> : 1.0379
|
|
|
|
|
D( 12) --> V( 3) amplitude = 0.1945
|
|
|
|
|
S( 1) --> S( 1) amplitude = 0.5735 alpha
|
|
|
|
|
S( 1) --> V( 15) amplitude = 0.3128 alpha
|
|
|
|
|
S( 2) --> V( 2) amplitude = -0.4091 alpha
|
|
|
|
|
S( 2) --> V( 14) amplitude = -0.4836 alpha
|
|
|
|
|
S( 2) --> V( 25) amplitude = 0.2454 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 20: excitation energy (eV) = 6.5497
|
|
|
|
|
Total energy for state 20: -153.43716247 au
|
|
|
|
|
<S**2> : 1.0261
|
|
|
|
|
S( 1) --> V( 1) amplitude = -0.1889 alpha
|
|
|
|
|
S( 2) --> S( 2) amplitude = 0.2402 alpha
|
|
|
|
|
S( 2) --> V( 12) amplitude = 0.8951 alpha
|
|
|
|
|
S( 2) --> V( 29) amplitude = 0.2173 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SETman timing summary (seconds)
|
2021-02-08 15:47:19 +01:00
|
|
|
CPU time 11576.08s
|
|
|
|
|
System time 0.02s
|
|
|
|
|
Wall time 11588.75s
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
Orbital Energies (a.u.) and Symmetries
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
2021-02-08 15:47:19 +01:00
|
|
|
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719
|
2021-01-25 17:35:21 +01:00
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
2021-02-08 15:47:19 +01:00
|
|
|
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
|
|
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
2021-01-25 17:35:21 +01:00
|
|
|
-- Virtual --
|
2021-02-08 15:47:19 +01:00
|
|
|
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
|
|
|
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
|
|
|
|
|
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
|
|
|
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
|
|
|
|
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
|
|
|
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
|
|
|
|
|
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
|
|
|
|
|
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
|
|
|
|
|
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
|
|
|
|
|
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
|
|
|
|
|
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
|
|
|
|
|
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
|
|
|
|
|
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
|
|
|
|
|
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
|
|
|
|
|
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
|
|
|
|
|
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
|
|
|
|
|
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
|
|
|
|
|
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
|
|
|
|
|
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
|
|
|
|
|
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
|
|
|
|
|
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
|
|
|
|
|
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
|
|
|
|
|
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
|
|
|
|
|
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
|
|
|
|
|
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
|
|
|
|
|
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
|
|
|
|
|
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
|
|
|
|
|
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
|
|
|
|
|
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
|
|
|
|
|
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
|
|
|
|
|
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
|
|
|
|
|
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
|
|
|
|
|
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
|
|
|
|
|
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
|
|
|
|
|
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
|
|
|
|
|
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
|
|
|
|
|
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
|
|
|
|
|
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
|
|
|
|
|
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
|
|
|
|
|
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
|
|
|
|
|
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
|
|
|
|
|
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
|
|
|
|
|
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
|
|
|
|
|
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
|
|
|
|
|
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
|
|
|
|
|
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
|
|
|
|
|
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
|
|
|
|
|
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
|
|
|
|
|
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
|
|
|
|
|
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
|
|
|
|
|
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
|
|
|
|
|
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
|
|
|
|
|
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
|
|
|
|
|
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
|
|
|
|
|
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
|
|
|
|
|
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
|
|
|
|
|
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
|
|
|
|
|
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
|
|
|
|
|
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
|
|
|
|
|
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
|
|
|
|
|
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
|
|
|
|
|
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
|
|
|
|
|
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
|
|
|
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
|
|
|
|
|
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
|
|
|
|
|
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
|
|
|
|
|
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
|
|
|
|
|
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
|
|
|
|
|
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
|
|
|
|
|
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
|
|
|
|
|
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
|
|
|
|
|
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
|
|
|
|
|
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
|
|
|
|
|
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
|
|
|
|
|
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
|
|
|
|
|
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
|
|
|
|
|
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
|
|
|
|
|
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
|
|
|
|
|
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
|
|
|
|
|
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
|
|
|
|
|
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
|
|
|
|
|
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
|
|
|
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
|
|
|
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
|
|
|
|
|
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
|
|
|
|
|
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
|
|
|
|
|
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
|
|
|
|
|
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
|
|
|
|
|
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
|
|
|
|
|
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
|
|
|
|
|
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
|
|
|
|
|
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
|
|
|
|
|
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
|
|
|
|
|
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
|
|
|
|
|
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
|
|
|
|
|
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
|
|
|
|
|
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
|
|
|
|
|
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
|
|
|
|
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
|
|
|
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
|
|
|
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
|
|
|
|
|
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
|
|
|
|
|
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
|
|
|
|
|
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
|
|
|
|
|
8.353 8.449 8.493 8.503 8.551 8.594 8.602 8.649
|
|
|
|
|
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
|
|
|
|
|
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
|
|
|
|
|
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
|
|
|
|
|
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
|
|
|
|
|
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
|
|
|
|
|
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
|
|
|
|
|
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
|
|
|
|
|
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
|
|
|
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
|
|
|
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
|
|
|
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
|
|
|
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
|
|
|
|
|
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
|
|
|
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
|
|
|
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
|
|
|
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
|
|
|
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
2021-02-08 15:47:19 +01:00
|
|
|
-11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695
|
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
|
|
|
-0.692 -0.556 -0.535 -0.452 -0.382
|
|
|
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
2021-01-25 17:35:21 +01:00
|
|
|
-- Virtual --
|
2021-02-08 15:47:19 +01:00
|
|
|
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
|
|
|
|
|
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
|
|
|
|
|
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
|
|
|
|
|
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
|
|
|
|
|
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
|
|
|
|
|
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
|
|
|
|
|
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
|
|
|
|
|
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
|
|
|
|
|
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
|
|
|
|
|
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
|
|
|
|
|
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
|
|
|
|
|
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
|
|
|
|
|
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
|
|
|
|
|
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
|
|
|
|
|
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
|
|
|
|
|
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
|
|
|
|
|
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
|
|
|
|
|
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
|
|
|
|
|
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
|
|
|
|
|
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
|
|
|
|
|
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
|
|
|
|
|
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
|
|
|
|
|
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
|
|
|
|
|
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
|
|
|
|
|
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
|
|
|
|
|
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
|
|
|
|
|
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
|
|
|
|
|
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
|
|
|
|
|
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
|
|
|
|
|
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
|
|
|
|
|
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
|
|
|
|
|
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
|
|
|
|
|
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
|
|
|
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
|
|
|
|
|
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
|
|
|
|
|
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
|
|
|
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
|
|
|
|
|
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
|
|
|
|
|
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
|
|
|
|
|
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
|
|
|
|
|
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
|
|
|
|
|
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
|
|
|
|
|
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
|
|
|
|
|
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
|
|
|
|
|
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
|
|
|
|
|
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
|
|
|
|
|
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
|
|
|
|
|
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
|
|
|
|
|
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
|
|
|
|
|
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
|
|
|
|
|
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
|
|
|
|
|
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
|
|
|
|
|
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
|
|
|
|
|
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
|
|
|
|
|
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
|
|
|
|
|
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
|
|
|
|
|
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
|
|
|
|
|
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
|
|
|
|
|
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
|
|
|
|
|
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
|
|
|
|
|
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
|
|
|
|
|
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
|
|
|
|
|
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
|
|
|
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
|
|
|
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
|
|
|
|
|
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
|
|
|
|
|
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
|
|
|
|
|
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
|
|
|
|
|
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
|
|
|
|
|
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
|
|
|
|
|
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
|
|
|
|
|
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
|
|
|
|
|
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
|
|
|
|
|
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
|
|
|
|
|
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
|
|
|
|
|
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
|
|
|
|
|
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
|
|
|
|
|
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
|
|
|
|
|
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
|
|
|
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
|
|
|
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
|
|
|
|
|
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
|
|
|
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
|
|
|
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
|
|
|
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
|
|
|
|
|
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
|
|
|
|
|
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
|
|
|
|
|
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
|
|
|
|
|
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
|
|
|
|
|
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
|
|
|
|
|
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
|
|
|
|
|
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
|
|
|
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
|
|
|
|
|
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
|
|
|
|
|
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
|
|
|
|
|
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
|
|
|
|
|
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
|
|
|
|
|
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
|
|
|
|
|
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
|
|
|
|
|
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
|
|
|
|
|
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
|
|
|
|
|
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
|
|
|
|
|
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
|
|
|
|
|
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
|
|
|
|
|
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
|
|
|
|
|
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
|
|
|
|
|
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
|
|
|
|
|
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
|
|
|
|
|
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
|
|
|
|
|
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
|
|
|
|
|
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
|
|
|
|
|
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
|
|
|
|
|
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
|
|
|
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
|
|
|
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
|
|
|
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
|
|
|
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
|
|
|
|
|
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
|
|
|
|
|
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
|
|
|
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
|
|
|
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
|
|
|
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
|
|
|
26.430 26.656
|
|
|
|
|
79 B1g 80 B3u
|
2021-01-25 17:35:21 +01:00
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
2021-02-08 15:47:19 +01:00
|
|
|
1 C -0.628544 0.538170
|
|
|
|
|
2 C -0.628544 0.538170
|
|
|
|
|
3 C -0.628544 0.538170
|
|
|
|
|
4 C -0.628544 0.538170
|
|
|
|
|
5 H 0.628544 -0.038170
|
|
|
|
|
6 H 0.628544 -0.038170
|
|
|
|
|
7 H 0.628544 -0.038170
|
|
|
|
|
8 H 0.628544 -0.038170
|
2021-01-25 17:35:21 +01:00
|
|
|
--------------------------------------------------------
|
2021-02-08 15:47:19 +01:00
|
|
|
Sum of atomic charges = 0.000000
|
2021-01-25 17:35:21 +01:00
|
|
|
Sum of spin charges = 2.000000
|
|
|
|
|
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Cartesian Multipole Moments
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Charge (ESU x 10^10)
|
2021-02-03 22:00:21 +01:00
|
|
|
-0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
Dipole Moment (Debye)
|
2021-02-08 15:47:19 +01:00
|
|
|
X 0.0000 Y -0.0000 Z 0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
Tot 0.0000
|
|
|
|
|
Quadrupole Moments (Debye-Ang)
|
2021-02-08 15:47:19 +01:00
|
|
|
XX -20.6967 XY 0.0000 YY -22.7377
|
|
|
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.9066
|
2021-01-25 17:35:21 +01:00
|
|
|
Octopole Moments (Debye-Ang^2)
|
2021-02-08 15:47:19 +01:00
|
|
|
XXX -0.0000 XXY 0.0000 XYY -0.0000
|
|
|
|
|
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
|
2021-02-01 07:22:00 +01:00
|
|
|
YYZ 0.0000 XZZ 0.0000 YZZ 0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
ZZZ 0.0000
|
|
|
|
|
Hexadecapole Moments (Debye-Ang^3)
|
2021-02-08 15:47:19 +01:00
|
|
|
XXXX -133.4632 XXXY 0.0000 XXYY -32.1813
|
|
|
|
|
XYYY 0.0000 YYYY -116.3453 XXXZ -0.0000
|
|
|
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
|
|
|
XXZZ -32.9789 XYZZ 0.0000 YYZZ -30.4983
|
|
|
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.8771
|
2021-01-25 17:35:21 +01:00
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
2021-02-08 15:47:19 +01:00
|
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonFeb815:06:232021MonFeb815:06:232021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.67786\\@
|
2021-01-25 17:35:21 +01:00
|
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|
|
2021-02-08 15:47:19 +01:00
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|
|
Total job time: 13080.20s(wall), 13066.95s(cpu)
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Mon Feb 8 15:06:23 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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