2021-01-25 17:35:21 +01:00
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2021-02-01 07:22:00 +01:00
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Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp
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qchem AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/
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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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2021-02-01 07:22:00 +01:00
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Q-Chem begins on Fri Jan 29 13:05:16 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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2021-02-01 07:22:00 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem39930//
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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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2021-02-01 07:22:00 +01:00
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SCF_GUESS
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2021-01-25 17:35:21 +01:00
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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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$end
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2021-02-01 07:22:00 +01:00
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = aug-cc-pVDZ
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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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UNRESTRICTED = 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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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-pVDZ
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There are 56 shells and 128 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 1534 shell pairs
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There are 8094 function pairs ( 9178 Cartesian)
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Smallest overlap matrix eigenvalue = 5.52E-04
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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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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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1 -150.8513121821 2.87e-03
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2 -152.0734262071 3.67e-03
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3 -152.3052410004 1.02e-03
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4 -152.3246275753 3.76e-04
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5 -152.3292850296 1.69e-04
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6 -152.3314260829 1.88e-04
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7 -152.3288845629 1.22e-04
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8 -152.3279021043 2.74e-05
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9 -152.3279519527 1.66e-05
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10 -152.3279766103 1.21e-05
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11 -152.3280009246 7.94e-06
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12 -152.3280142521 5.61e-06
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13 -152.3280238058 2.96e-06
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14 -152.3280266327 1.31e-06
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15 -152.3280269797 9.14e-07
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16 -152.3280271749 4.15e-07
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17 -152.3280272138 1.29e-07
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18 -152.3280272157 5.06e-08
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19 -152.3280272160 1.89e-08
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20 -152.3280272160 9.12e-09
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21 -152.3280272160 3.84e-09
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22 -152.3280272160 1.07e-09
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23 -152.3280272160 2.86e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 7.70s wall 8.00s
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<S^2> = 2.020313538
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SCF energy in the final basis set = -152.3280272160
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Total energy in the final basis set = -152.3280272160
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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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-11.492 -11.492 -11.492 -11.492 -0.859 -0.833 -0.793 -0.765
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.428 -0.407 -0.379 -0.353 -0.349 -0.329 -0.292
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3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag
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-- Virtual --
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-0.115 -0.096 -0.085 -0.047 -0.023 0.018 0.039 0.040
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1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g
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0.052 0.071 0.079 0.086 0.103 0.111 0.133 0.133
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5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 2 B2g 7 Ag
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0.133 0.138 0.142 0.150 0.159 0.188 0.198 0.206
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2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
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0.216 0.217 0.271 0.285 0.298 0.329 0.337 0.337
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8 B2u 8 B1g 9 B3u 9 B2u 3 B1u 9 B1g 3 B3g 3 B2g
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0.370 0.385 0.389 0.405 0.410 0.419 0.452 0.452
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4 B1u 10 Ag 10 B2u 3 Au 10 B3u 11 Ag 11 B2u 11 B3u
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0.454 0.462 0.467 0.481 0.482 0.495 0.513 0.518
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5 B1u 12 Ag 10 B1g 11 B1g 4 B2g 4 B3g 12 B2u 12 B3u
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0.531 0.591 0.603 0.615 0.622 0.624 0.655 0.655
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13 Ag 5 B2g 14 Ag 13 B2u 4 Au 5 B3g 13 B3u 12 B1g
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0.663 0.711 0.718 0.730 0.738 0.756 0.765 0.769
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5 Au 13 B1g 14 B3u 6 B1u 14 B2u 15 Ag 6 B2g 14 B1g
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0.802 0.849 0.889 0.905 0.921 0.922 0.977 0.988
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6 B3g 16 Ag 15 B2u 15 B3u 6 Au 17 Ag 16 B3u 16 B2u
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1.024 1.155 1.165 1.178 1.182 1.273 1.338 1.469
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15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u 17 B1g 18 B2u
|
|
|
|
|
1.594 1.625 1.636 1.642 1.643 1.646 1.649 1.672
|
|
|
|
|
18 B1g 7 B1u 19 Ag 7 B3g 19 B3u 8 B1u 7 B2g 7 Au
|
|
|
|
|
1.696 1.708 1.724 1.728 1.733 1.750 1.778 1.780
|
|
|
|
|
19 B2u 8 B3g 19 B1g 8 B2g 20 Ag 8 Au 20 B1g 20 B3u
|
|
|
|
|
1.807 1.816 1.831 1.832 1.843 1.862 1.866 1.869
|
|
|
|
|
20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au 21 B2u 22 Ag
|
|
|
|
|
1.879 1.928 1.949 1.955 1.958 1.983 1.984 1.987
|
|
|
|
|
21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u 23 Ag 23 B3u
|
|
|
|
|
2.121
|
|
|
|
|
23 B1g
|
|
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-11.484 -11.484 -11.484 -11.484 -0.808 -0.779 -0.749 -0.718
|
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
|
|
|
-0.423 -0.398 -0.378 -0.340 -0.284
|
|
|
|
|
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
|
|
|
|
|
-- Virtual --
|
|
|
|
|
-0.074 -0.037 -0.015 -0.014 0.018 0.019 0.033 0.039
|
|
|
|
|
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 4 B1g
|
|
|
|
|
0.045 0.063 0.063 0.075 0.083 0.088 0.107 0.134
|
|
|
|
|
5 B2u 1 Au 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag
|
|
|
|
|
0.142 0.143 0.145 0.159 0.160 0.160 0.178 0.190
|
|
|
|
|
7 B2u 7 B3u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
|
|
|
|
|
0.202 0.213 0.220 0.220 0.279 0.288 0.309 0.334
|
|
|
|
|
9 Ag 8 B3u 8 B1g 8 B2u 9 B3u 9 B2u 3 B1u 9 B1g
|
|
|
|
|
0.342 0.345 0.387 0.391 0.392 0.409 0.413 0.421
|
|
|
|
|
3 B3g 3 B2g 10 Ag 10 B2u 4 B1u 3 Au 10 B3u 11 Ag
|
|
|
|
|
0.455 0.455 0.469 0.473 0.474 0.484 0.505 0.511
|
|
|
|
|
11 B2u 11 B3u 10 B1g 12 Ag 5 B1u 11 B1g 4 B2g 4 B3g
|
|
|
|
|
0.521 0.527 0.539 0.607 0.610 0.617 0.636 0.637
|
|
|
|
|
12 B2u 12 B3u 13 Ag 14 Ag 5 B2g 13 B2u 4 Au 5 B3g
|
|
|
|
|
0.659 0.662 0.686 0.718 0.731 0.748 0.759 0.775
|
|
|
|
|
13 B3u 12 B1g 5 Au 13 B1g 14 B3u 14 B2u 15 Ag 14 B1g
|
|
|
|
|
0.782 0.817 0.848 0.861 0.890 0.917 0.928 0.961
|
|
|
|
|
6 B1u 6 B2g 6 B3g 16 Ag 15 B2u 15 B3u 17 Ag 6 Au
|
|
|
|
|
0.983 0.994 1.028 1.161 1.169 1.184 1.190 1.281
|
|
|
|
|
16 B3u 16 B2u 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u
|
|
|
|
|
1.344 1.481 1.601 1.655 1.667 1.669 1.672 1.676
|
|
|
|
|
17 B1g 18 B2u 18 B1g 7 B1u 19 B3u 19 Ag 7 B3g 8 B1u
|
|
|
|
|
1.678 1.701 1.716 1.734 1.736 1.742 1.755 1.775
|
|
|
|
|
7 B2g 7 Au 19 B2u 8 B3g 20 Ag 19 B1g 8 B2g 8 Au
|
|
|
|
|
1.786 1.793 1.810 1.820 1.835 1.836 1.845 1.866
|
|
|
|
|
20 B3u 20 B1g 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au
|
|
|
|
|
1.870 1.871 1.882 1.931 1.955 1.959 1.971 1.987
|
|
|
|
|
21 B2u 22 Ag 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u
|
|
|
|
|
1.989 1.995 2.125
|
|
|
|
|
23 Ag 23 B3u 23 B1g
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
1 C -0.069033 0.474537
|
|
|
|
|
2 C -0.069033 0.474537
|
|
|
|
|
3 C -0.069033 0.474537
|
|
|
|
|
4 C -0.069033 0.474537
|
|
|
|
|
5 H 0.069033 0.025463
|
|
|
|
|
6 H 0.069033 0.025463
|
|
|
|
|
7 H 0.069033 0.025463
|
|
|
|
|
8 H 0.069033 0.025463
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
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 -34.6870 XY -0.0000 YY -33.2668
|
|
|
|
|
XZ 0.0000 YZ -0.0000 ZZ -33.0638
|
|
|
|
|
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 -718.4080 XXXY -0.0000 XXYY -185.8731
|
|
|
|
|
XYYY -0.0000 YYYY -565.5307 XXXZ 0.0000
|
|
|
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
|
|
|
XXZZ -132.7808 XYZZ 0.0000 YYZZ -106.7353
|
|
|
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -49.4940
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
|
|
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2913:05:252021FriJan2913:05:252021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.328027\\@
|
|
|
|
|
|
|
|
|
|
Total job time: 8.46s(wall), 7.84s(cpu)
|
|
|
|
|
Fri Jan 29 13:05:25 2021
|
|
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp
|
|
|
|
|
qchem AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 0
|
|
|
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/
|
|
|
|
|
Welcome to Q-Chem
|
|
|
|
|
A Quantum Leap Into The Future Of Chemistry
|
|
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|
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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,
|
|
|
|
|
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,
|
|
|
|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
|
|
|
|
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)
|
|
|
|
|
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).
|
|
|
|
|
http://arma.sourceforge.net/
|
|
|
|
|
|
|
|
|
|
Q-Chem begins on Fri Jan 29 13:05:25 2021
|
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|
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|
|
Host:
|
|
|
|
|
0
|
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|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem39930//
|
|
|
|
|
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:
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
$comment
|
|
|
|
|
SF-CIS
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
$molecule
|
|
|
|
|
read
|
|
|
|
|
$end
|
|
|
|
|
|
2021-01-25 17:35:21 +01:00
|
|
|
$rem
|
|
|
|
|
JOBTYPE = sp
|
|
|
|
|
METHOD = HF
|
|
|
|
|
BASIS = aug-cc-pVQZ
|
|
|
|
|
SCF_CONVERGENCE = 9
|
|
|
|
|
THRESH = 12
|
|
|
|
|
MAX_SCF_CYCLES = 100
|
|
|
|
|
MAX_CIS_CYCLES = 100
|
|
|
|
|
SPIN_FLIP = TRUE
|
|
|
|
|
UNRESTRICTED = TRUE
|
2021-02-01 07:22:00 +01:00
|
|
|
CIS_N_ROOTS = 10
|
2021-01-25 17:35:21 +01:00
|
|
|
CIS_SINGLETS = TRUE
|
|
|
|
|
CIS_TRIPLETS = TRUE
|
|
|
|
|
RPA = FALSE
|
2021-02-01 07:22:00 +01:00
|
|
|
SCF_GUESS = READ
|
2021-01-25 17:35:21 +01:00
|
|
|
$end
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
----------------------------------------------------------------
|
|
|
|
|
Standard Nuclear Orientation (Angstroms)
|
|
|
|
|
I Atom X Y Z
|
|
|
|
|
----------------------------------------------------------------
|
|
|
|
|
1 C 1.4786832100 1.2700471500 -0.0000000000
|
|
|
|
|
2 C -1.4786832100 1.2700471500 0.0000000000
|
|
|
|
|
3 C 1.4786832100 -1.2700471500 -0.0000000000
|
|
|
|
|
4 C -1.4786832100 -1.2700471500 0.0000000000
|
|
|
|
|
5 H 2.9144823700 2.7099451800 -0.0000000000
|
|
|
|
|
6 H -2.9144823700 2.7099451800 0.0000000000
|
|
|
|
|
7 H 2.9144823700 -2.7099451800 -0.0000000000
|
|
|
|
|
8 H -2.9144823700 -2.7099451800 0.0000000000
|
|
|
|
|
----------------------------------------------------------------
|
|
|
|
|
Molecular Point Group D2h NOp = 8
|
|
|
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
|
|
|
Nuclear Repulsion Energy = 52.30311973 hartrees
|
|
|
|
|
There are 15 alpha and 13 beta electrons
|
|
|
|
|
Requested basis set is aug-cc-pVQZ
|
|
|
|
|
There are 136 shells and 504 basis functions
|
|
|
|
|
|
|
|
|
|
Total QAlloc Memory Limit 5000 MB
|
|
|
|
|
Mega-Array Size 188 MB
|
|
|
|
|
MEM_STATIC part 192 MB
|
|
|
|
|
|
|
|
|
|
Distance Matrix (Angstroms)
|
|
|
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
|
|
|
|
C ( 2) 2.957366
|
|
|
|
|
C ( 3) 2.540094 3.898473
|
|
|
|
|
C ( 4) 3.898473 2.540094 2.957366
|
|
|
|
|
H ( 5) 2.033427 4.623117 4.231059 5.927921
|
|
|
|
|
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
|
|
|
|
|
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
|
|
|
|
|
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
|
|
|
|
|
H ( 7)
|
|
|
|
|
H ( 8) 5.828965
|
|
|
|
|
|
|
|
|
|
A cutoff of 1.0D-12 yielded 7720 shell pairs
|
|
|
|
|
There are 105568 function pairs ( 171016 Cartesian)
|
|
|
|
|
Smallest overlap matrix eigenvalue = 3.74E-05
|
|
|
|
|
|
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
|
|
|
|
|
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
|
|
|
Nucleus-field energy = 0.0000000080 hartrees
|
2021-02-01 07:22:00 +01:00
|
|
|
Guess MOs from SCF MO coefficient file
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
|
General SCF calculation program by
|
|
|
|
|
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
|
|
|
|
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
|
|
|
|
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
|
|
|
|
Bang C. Huynh
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
|
Hartree-Fock
|
2021-02-01 07:22:00 +01:00
|
|
|
Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual).
|
|
|
|
|
|
|
|
|
|
Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397:
|
|
|
|
|
|
|
|
|
|
Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting.
|
|
|
|
|
|
2021-01-25 17:35:21 +01:00
|
|
|
A unrestricted SCF calculation will be
|
|
|
|
|
performed using DIIS
|
|
|
|
|
SCF converges when DIIS error is below 1.0e-09
|
|
|
|
|
---------------------------------------
|
|
|
|
|
Cycle Energy DIIS error
|
|
|
|
|
---------------------------------------
|
2021-02-01 07:22:00 +01:00
|
|
|
1 23.3280604036 3.68e-02
|
|
|
|
|
2 -90.4736055879 1.91e-02
|
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|
|
3 -105.4604309854 1.38e-02
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|
|
4 -118.9155891900 1.17e-02
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|
|
5 -120.7127915282 1.09e-02
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|
|
6 -123.2635657792 9.57e-03
|
|
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|
|
7 -126.2535860684 9.13e-03
|
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|
|
|
8 -126.1908695608 9.11e-03
|
|
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|
|
9 -126.9104242856 9.12e-03
|
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|
|
10 -129.6679722665 8.80e-03
|
|
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|
|
11 -130.1411609630 8.62e-03
|
|
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|
|
12 -131.6546194182 8.05e-03
|
|
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|
|
13 -131.7534275709 8.06e-03
|
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|
|
14 -131.8724111375 8.01e-03
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|
|
15 -131.8658178727 8.01e-03
|
|
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|
|
16 -131.8884364100 8.00e-03
|
|
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|
|
17 -148.4466996674 3.76e-03
|
|
|
|
|
18 -150.0991250871 2.67e-03
|
|
|
|
|
19 -152.3178537149 5.90e-04
|
|
|
|
|
20 -152.4486483776 2.51e-04
|
|
|
|
|
21 -152.5100912831 1.97e-04
|
|
|
|
|
22 -152.5600679380 1.79e-04
|
|
|
|
|
23 -152.6045608543 1.49e-04
|
|
|
|
|
24 -152.6403937723 6.75e-05
|
|
|
|
|
25 -152.6429775340 2.16e-05
|
|
|
|
|
26 -152.6434989176 1.10e-05
|
|
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|
|
27 -152.6436547751 1.05e-05
|
|
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|
|
28 -152.6438583243 4.59e-06
|
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|
|
29 -152.6439236622 3.65e-06
|
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|
|
30 -152.6439418850 2.70e-06
|
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|
|
31 -152.6439663839 1.29e-06
|
|
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|
|
32 -152.6439728557 3.32e-07
|
|
|
|
|
33 -152.6439729587 1.50e-07
|
|
|
|
|
34 -152.6439729736 9.82e-08
|
|
|
|
|
35 -152.6439729845 1.79e-08
|
|
|
|
|
36 -152.6439729849 5.50e-09
|
|
|
|
|
37 -152.6439729849 3.60e-09
|
|
|
|
|
38 -152.6439729849 1.28e-09
|
|
|
|
|
39 -152.6439729849 1.81e-10 Convergence criterion met
|
2021-01-25 17:35:21 +01:00
|
|
|
---------------------------------------
|
2021-02-01 07:22:00 +01:00
|
|
|
SCF time: CPU 2330.86s wall 2331.00s
|
|
|
|
|
<S^2> = 6.225372817
|
|
|
|
|
SCF energy in the final basis set = -152.6439729849
|
|
|
|
|
Total energy in the final basis set = -152.6439729849
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
Spin-flip UCIS calculation will be performed
|
|
|
|
|
CIS energy converged when residual is below 10e- 6
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
|
|
|
|
---------------------------------------------------
|
2021-02-01 07:22:00 +01:00
|
|
|
1 0 10 0.005991 0.001034
|
|
|
|
|
2 0 10 0.007227 0.001388
|
|
|
|
|
3 0 10 0.003368 0.000624
|
|
|
|
|
4 0 10 0.004026 0.000625
|
|
|
|
|
5 0 10 0.004231 0.000912
|
|
|
|
|
6 0 10 0.001450 0.000317
|
|
|
|
|
7 0 10 0.000611 0.000181
|
|
|
|
|
8 2 8 0.000357 0.000106
|
|
|
|
|
9 5 5 0.001508 0.001114
|
|
|
|
|
10 5 5 0.000358 0.000278
|
|
|
|
|
11 4 6 0.000506 0.000433
|
|
|
|
|
12 6 4 0.000130 0.000116
|
|
|
|
|
13 8 2 0.000020 0.000016
|
|
|
|
|
14 9 1 0.000005 0.000002
|
|
|
|
|
15 10 0 0.000003 0.000001 Roots Converged
|
2021-01-25 17:35:21 +01:00
|
|
|
---------------------------------------------------
|
|
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SF-CIS Excitation Energies
|
|
|
|
|
(The first "excited" state might be the ground state)
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
|
2021-02-01 07:22:00 +01:00
|
|
|
Excited state 1: excitation energy (eV) = -0.3622
|
|
|
|
|
Total energy for state 1: -152.65728458 au
|
|
|
|
|
<S**2> : 5.4812
|
|
|
|
|
D( 12) --> V( 12) amplitude = -0.2937
|
|
|
|
|
S( 1) --> S( 2) amplitude = 0.3957 alpha
|
|
|
|
|
S( 2) --> S( 1) amplitude = 0.8098 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 2: excitation energy (eV) = 0.1567
|
|
|
|
|
Total energy for state 2: -152.63821503 au
|
|
|
|
|
<S**2> : 4.3029
|
|
|
|
|
D( 9) --> V( 8) amplitude = 0.2490
|
|
|
|
|
D( 9) --> V( 21) amplitude = 0.3031
|
|
|
|
|
D( 10) --> V( 13) amplitude = -0.2113
|
|
|
|
|
D( 10) --> V( 25) amplitude = -0.3369
|
|
|
|
|
D( 11) --> V( 1) amplitude = 0.3902
|
|
|
|
|
D( 11) --> V( 14) amplitude = -0.2998
|
|
|
|
|
D( 11) --> V( 61) amplitude = -0.1569
|
|
|
|
|
D( 13) --> V( 6) amplitude = 0.3562
|
|
|
|
|
D( 13) --> V( 18) amplitude = -0.3324
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.1984 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 3: excitation energy (eV) = 0.1663
|
|
|
|
|
Total energy for state 3: -152.63786004 au
|
|
|
|
|
<S**2> : 4.2841
|
|
|
|
|
D( 9) --> V( 13) amplitude = -0.2037
|
|
|
|
|
D( 9) --> V( 25) amplitude = -0.3261
|
|
|
|
|
D( 10) --> V( 8) amplitude = 0.2658
|
|
|
|
|
D( 10) --> V( 21) amplitude = 0.3215
|
|
|
|
|
D( 11) --> V( 6) amplitude = 0.3448
|
|
|
|
|
D( 11) --> V( 18) amplitude = -0.3234
|
|
|
|
|
D( 13) --> V( 1) amplitude = 0.4156
|
|
|
|
|
D( 13) --> V( 14) amplitude = -0.3165
|
|
|
|
|
D( 13) --> V( 61) amplitude = -0.1636
|
|
|
|
|
|
|
|
|
|
Excited state 4: excitation energy (eV) = 0.1890
|
|
|
|
|
Total energy for state 4: -152.63702683 au
|
|
|
|
|
<S**2> : 10.1452
|
|
|
|
|
D( 9) --> V( 1) amplitude = -0.3409
|
|
|
|
|
D( 9) --> V( 14) amplitude = 0.2673
|
|
|
|
|
D( 10) --> V( 6) amplitude = -0.3155
|
|
|
|
|
D( 10) --> V( 18) amplitude = 0.2988
|
|
|
|
|
D( 11) --> V( 8) amplitude = -0.2732
|
|
|
|
|
D( 11) --> V( 21) amplitude = -0.3283
|
|
|
|
|
D( 12) --> V( 7) amplitude = 0.1872
|
|
|
|
|
D( 13) --> V( 13) amplitude = 0.2292
|
|
|
|
|
D( 13) --> V( 25) amplitude = 0.3617
|
|
|
|
|
|
|
|
|
|
Excited state 5: excitation energy (eV) = 0.2100
|
|
|
|
|
Total energy for state 5: -152.63625386 au
|
|
|
|
|
<S**2> : 4.3076
|
|
|
|
|
D( 9) --> V( 6) amplitude = -0.3069
|
|
|
|
|
D( 9) --> V( 18) amplitude = 0.2922
|
|
|
|
|
D( 10) --> V( 1) amplitude = -0.3696
|
|
|
|
|
D( 10) --> V( 14) amplitude = 0.2871
|
|
|
|
|
D( 10) --> V( 61) amplitude = 0.1530
|
|
|
|
|
D( 11) --> V( 13) amplitude = 0.2250
|
|
|
|
|
D( 11) --> V( 25) amplitude = 0.3565
|
|
|
|
|
D( 13) --> V( 8) amplitude = -0.2932
|
|
|
|
|
D( 13) --> V( 21) amplitude = -0.3500
|
|
|
|
|
S( 1) --> V( 7) amplitude = 0.1814 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 6: excitation energy (eV) = 1.1518
|
|
|
|
|
Total energy for state 6: -152.60164460 au
|
|
|
|
|
<S**2> : 5.4358
|
|
|
|
|
S( 1) --> S( 1) amplitude = 0.6338 alpha
|
|
|
|
|
S( 2) --> S( 2) amplitude = 0.7033 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 7: excitation energy (eV) = 1.1657
|
|
|
|
|
Total energy for state 7: -152.60113382 au
|
|
|
|
|
<S**2> : 5.1646
|
|
|
|
|
D( 9) --> S( 2) amplitude = 0.3945
|
|
|
|
|
D( 10) --> V( 12) amplitude = -0.3845
|
|
|
|
|
D( 10) --> V( 17) amplitude = -0.1722
|
|
|
|
|
D( 13) --> S( 1) amplitude = -0.7213
|
|
|
|
|
|
|
|
|
|
Excited state 8: excitation energy (eV) = 1.3693
|
|
|
|
|
Total energy for state 8: -152.59365388 au
|
|
|
|
|
<S**2> : 5.1756
|
|
|
|
|
D( 9) --> V( 12) amplitude = 0.3822
|
|
|
|
|
D( 9) --> V( 17) amplitude = 0.1711
|
|
|
|
|
D( 10) --> S( 2) amplitude = -0.4581
|
|
|
|
|
D( 11) --> S( 1) amplitude = 0.6844
|
|
|
|
|
|
|
|
|
|
Excited state 9: excitation energy (eV) = 1.6857
|
|
|
|
|
Total energy for state 9: -152.58202382 au
|
|
|
|
|
<S**2> : 4.6259
|
|
|
|
|
D( 9) --> S( 2) amplitude = -0.2057
|
|
|
|
|
D( 9) --> V( 23) amplitude = 0.2256
|
|
|
|
|
D( 10) --> V( 26) amplitude = -0.2256
|
|
|
|
|
D( 11) --> V( 7) amplitude = 0.4145
|
|
|
|
|
D( 12) --> V( 8) amplitude = -0.1669
|
|
|
|
|
D( 12) --> V( 21) amplitude = -0.1838
|
|
|
|
|
D( 13) --> V( 9) amplitude = -0.1825
|
|
|
|
|
D( 13) --> V( 15) amplitude = 0.3298
|
|
|
|
|
S( 1) --> V( 25) amplitude = 0.2016 alpha
|
|
|
|
|
S( 2) --> V( 1) amplitude = 0.4003 alpha
|
|
|
|
|
S( 2) --> V( 14) amplitude = -0.2359 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 10: excitation energy (eV) = 1.7653
|
|
|
|
|
Total energy for state 10: -152.57909924 au
|
|
|
|
|
<S**2> : 4.6053
|
|
|
|
|
D( 9) --> V( 26) amplitude = -0.2414
|
|
|
|
|
D( 10) --> S( 2) amplitude = -0.2054
|
|
|
|
|
D( 10) --> V( 23) amplitude = 0.2681
|
|
|
|
|
D( 11) --> V( 9) amplitude = -0.1996
|
|
|
|
|
D( 11) --> V( 15) amplitude = 0.3419
|
|
|
|
|
D( 12) --> V( 25) amplitude = 0.1658
|
|
|
|
|
D( 13) --> V( 2) amplitude = 0.1593
|
|
|
|
|
D( 13) --> V( 7) amplitude = 0.4880
|
|
|
|
|
S( 1) --> V( 8) amplitude = -0.1562 alpha
|
|
|
|
|
S( 1) --> V( 21) amplitude = -0.1700 alpha
|
|
|
|
|
S( 2) --> V( 6) amplitude = 0.2432 alpha
|
|
|
|
|
S( 2) --> V( 18) amplitude = -0.1937 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SETman timing summary (seconds)
|
2021-02-01 07:22:00 +01:00
|
|
|
CPU time 6602.47s
|
2021-01-25 17:35:21 +01:00
|
|
|
System time 0.00s
|
2021-02-01 07:22:00 +01:00
|
|
|
Wall time 6618.76s
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
Orbital Energies (a.u.) and Symmetries
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
2021-02-01 07:22:00 +01:00
|
|
|
-11.396 -11.396 -11.396 -11.396 -0.866 -0.841 -0.812 -0.791
|
2021-01-25 17:35:21 +01:00
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
2021-02-01 07:22:00 +01:00
|
|
|
-0.486 -0.470 -0.452 -0.444 -0.439 -0.382 -0.327
|
|
|
|
|
1 B1u 1 B2g 1 B3g 3 Ag 1 Au 3 B3u 3 B2u
|
2021-01-25 17:35:21 +01:00
|
|
|
-- Virtual --
|
2021-02-01 07:22:00 +01:00
|
|
|
-0.115 -0.035 0.016 0.020 0.022 0.040 0.041 0.056
|
|
|
|
|
3 B1g 4 Ag 4 B3u 5 Ag 4 B2u 4 B1g 5 B3u 5 B2u
|
|
|
|
|
0.078 0.090 0.094 0.096 0.096 0.097 0.098 0.100
|
|
|
|
|
2 B1u 6 Ag 6 B3u 6 B2u 2 B3g 2 B2g 5 B1g 7 Ag
|
|
|
|
|
0.104 0.110 0.112 0.117 0.126 0.146 0.164 0.168
|
|
|
|
|
7 B3u 7 B2u 6 B1g 2 Au 8 Ag 7 B1g 9 Ag 8 B3u
|
|
|
|
|
0.176 0.181 0.210 0.217 0.225 0.238 0.239 0.243
|
|
|
|
|
8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
|
|
|
|
|
0.243 0.256 0.258 0.259 0.279 0.284 0.289 0.292
|
|
|
|
|
9 B1g 10 Ag 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g
|
|
|
|
|
0.292 0.294 0.298 0.299 0.300 0.300 0.316 0.323
|
|
|
|
|
3 Au 4 B3g 5 B1u 4 B2g 12 B2u 12 Ag 12 B3u 11 B1g
|
|
|
|
|
0.336 0.345 0.381 0.396 0.399 0.399 0.400 0.405
|
|
|
|
|
13 Ag 4 Au 5 Au 14 Ag 5 B3g 5 B2g 12 B1g 13 B2u
|
|
|
|
|
0.407 0.408 0.426 0.431 0.449 0.463 0.475 0.477
|
|
|
|
|
6 B1u 13 B3u 13 B1g 14 B3u 6 B2g 6 B3g 15 Ag 14 B2u
|
|
|
|
|
0.491 0.563 0.565 0.568 0.583 0.588 0.615 0.616
|
2021-01-25 17:35:21 +01:00
|
|
|
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u
|
2021-02-01 07:22:00 +01:00
|
|
|
0.616 0.632 0.636 0.643 0.646 0.653 0.666 0.668
|
|
|
|
|
16 B2u 16 B1g 6 Au 7 B1u 17 B2u 8 B1u 17 B3u 19 Ag
|
|
|
|
|
0.677 0.692 0.692 0.693 0.698 0.702 0.705 0.709
|
|
|
|
|
18 B2u 7 B3g 7 B2g 19 B2u 18 B3u 9 B1u 17 B1g 20 Ag
|
|
|
|
|
0.716 0.723 0.724 0.741 0.746 0.765 0.771 0.774
|
|
|
|
|
19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
|
|
|
|
|
0.779 0.789 0.790 0.793 0.800 0.804 0.806 0.811
|
2021-01-25 17:35:21 +01:00
|
|
|
9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u
|
2021-02-01 07:22:00 +01:00
|
|
|
0.812 0.818 0.820 0.823 0.842 0.843 0.851 0.859
|
|
|
|
|
10 B2g 21 B3u 9 Au 10 B3g 12 B1u 10 Au 24 Ag 22 B3u
|
|
|
|
|
0.860 0.872 0.883 0.887 0.889 0.893 0.904 0.909
|
|
|
|
|
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
|
|
|
|
|
0.911 0.931 0.935 0.943 0.951 0.961 0.967 0.978
|
2021-01-25 17:35:21 +01:00
|
|
|
23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u
|
2021-02-01 07:22:00 +01:00
|
|
|
0.981 0.991 1.031 1.032 1.039 1.068 1.071 1.072
|
|
|
|
|
25 B3u 23 B1g 11 Au 25 B2u 27 Ag 26 B3u 26 B2u 24 B1g
|
|
|
|
|
1.115 1.120 1.128 1.134 1.134 1.162 1.189 1.204
|
|
|
|
|
12 Au 28 Ag 13 B2g 25 B1g 14 B1u 27 B2u 27 B3u 13 B3g
|
|
|
|
|
1.228 1.268 1.295 1.298 1.298 1.310 1.343 1.344
|
|
|
|
|
26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag 27 B1g 28 B2u
|
|
|
|
|
1.416 1.435 1.440 1.479 1.488 1.491 1.506 1.524
|
|
|
|
|
30 Ag 29 B2u 29 B3u 14 Au 28 B1g 15 B1u 30 B2u 30 B3u
|
|
|
|
|
1.529 1.549 1.551 1.553 1.583 1.588 1.590 1.597
|
|
|
|
|
15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 31 B2u 30 B1g
|
|
|
|
|
1.597 1.605 1.624 1.653 1.665 1.672 1.689 1.695
|
|
|
|
|
16 B3g 16 B2g 15 Au 31 B1g 32 Ag 16 Au 33 Ag 32 B3u
|
|
|
|
|
1.720 1.721 1.761 1.778 1.797 1.799 1.814 1.821
|
|
|
|
|
17 B1u 32 B2u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g
|
|
|
|
|
1.851 1.853 1.879 1.902 1.915 1.954 1.964 1.980
|
|
|
|
|
35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 36 Ag 35 B3u
|
|
|
|
|
1.982 1.983 1.990 1.994 2.000 2.010 2.021 2.022
|
|
|
|
|
19 B1u 18 B3g 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag
|
|
|
|
|
2.041 2.042 2.048 2.059 2.064 2.066 2.071 2.088
|
|
|
|
|
38 Ag 36 B3u 37 B3u 20 B1u 37 B2u 35 B1g 19 B2g 38 B3u
|
|
|
|
|
2.098 2.114 2.114 2.115 2.122 2.126 2.149 2.165
|
|
|
|
|
39 Ag 19 B3g 36 B1g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u
|
|
|
|
|
2.176 2.177 2.209 2.223 2.225 2.237 2.251 2.256
|
|
|
|
|
20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
|
|
|
|
|
2.259 2.267 2.267 2.279 2.281 2.297 2.308 2.311
|
2021-01-25 17:35:21 +01:00
|
|
|
20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag
|
2021-02-01 07:22:00 +01:00
|
|
|
2.314 2.322 2.327 2.329 2.332 2.337 2.340 2.353
|
2021-01-25 17:35:21 +01:00
|
|
|
24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u
|
2021-02-01 07:22:00 +01:00
|
|
|
2.367 2.374 2.375 2.379 2.381 2.394 2.398 2.411
|
|
|
|
|
25 B1u 23 B3g 39 B1g 21 Au 41 B2u 24 B2g 42 B2u 40 B1g
|
|
|
|
|
2.417 2.419 2.420 2.436 2.449 2.450 2.456 2.469
|
|
|
|
|
44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au 26 B1u 47 Ag
|
|
|
|
|
2.473 2.490 2.492 2.494 2.499 2.511 2.519 2.531
|
|
|
|
|
25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g 45 B3u 26 B2g
|
|
|
|
|
2.532 2.539 2.547 2.551 2.559 2.587 2.596 2.599
|
|
|
|
|
43 B1g 45 B2u 46 B3u 24 Au 48 Ag 26 B3g 25 Au 47 B3u
|
|
|
|
|
2.627 2.629 2.630 2.639 2.648 2.648 2.657 2.671
|
2021-01-25 17:35:21 +01:00
|
|
|
26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u
|
2021-02-01 07:22:00 +01:00
|
|
|
2.681 2.714 2.724 2.730 2.738 2.749 2.788 2.841
|
|
|
|
|
45 B1g 49 Ag 48 B2u 46 B1g 47 B1g 29 B1u 28 B2g 50 Ag
|
|
|
|
|
2.845 2.849 2.852 2.871 2.892 2.907 2.918 2.936
|
|
|
|
|
29 B2g 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 50 B2u
|
|
|
|
|
2.944 2.953 2.979 3.053 3.056 3.096 3.114 3.123
|
|
|
|
|
49 B1g 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag
|
|
|
|
|
3.168 3.171 3.179 3.192 3.202 3.271 3.276 3.282
|
|
|
|
|
50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 52 B1g
|
|
|
|
|
3.287 3.317 3.321 3.351 3.379 3.412 3.538 3.543
|
|
|
|
|
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 54 B2u 53 B1g
|
|
|
|
|
3.645 3.684 3.700 3.740 3.977 5.779 5.807 5.813
|
2021-01-25 17:35:21 +01:00
|
|
|
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
|
2021-02-01 07:22:00 +01:00
|
|
|
5.849 5.866 5.900 5.908 5.913 5.928 5.936 5.960
|
|
|
|
|
56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g 33 B1u 56 B3u
|
|
|
|
|
5.964 5.982 5.998 6.012 6.023 6.032 6.035 6.037
|
|
|
|
|
32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B2u 56 B1g 58 B3u
|
|
|
|
|
6.055 6.056 6.057 6.090 6.093 6.095 6.098 6.125
|
|
|
|
|
32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 60 Ag
|
|
|
|
|
6.130 6.133 6.143 6.146 6.158 6.174 6.174 6.177
|
|
|
|
|
58 B1g 33 Au 34 B3g 34 B2g 60 B3u 59 B2u 35 B2g 61 Ag
|
|
|
|
|
6.197 6.201 6.209 6.228 6.247 6.274 6.295 6.338
|
2021-01-25 17:35:21 +01:00
|
|
|
59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u
|
2021-02-01 07:22:00 +01:00
|
|
|
6.352 6.362 6.404 6.413 6.417 6.430 6.435 6.452
|
|
|
|
|
35 Au 36 B1u 63 Ag 62 B2u 62 B3u 36 B3g 36 B2g 37 B1u
|
|
|
|
|
6.463 6.471 6.475 6.492 6.494 6.497 6.507 6.508
|
|
|
|
|
61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g 62 B1g 37 B3g
|
|
|
|
|
6.516 6.519 6.523 6.528 6.530 6.545 6.558 6.561
|
|
|
|
|
36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag 38 B3g 63 B1g
|
|
|
|
|
6.561 6.564 6.571 6.578 6.584 6.592 6.592 6.595
|
|
|
|
|
39 B2g 37 Au 38 Au 40 B1u 64 B2u 67 Ag 65 B3u 41 B1u
|
|
|
|
|
6.598 6.600 6.601 6.604 6.618 6.619 6.620 6.620
|
|
|
|
|
40 B2g 66 B3u 39 B3g 65 B2u 66 B2u 64 B1g 41 B2g 39 Au
|
|
|
|
|
6.621 6.650 6.658 6.667 6.670 6.677 6.677 6.685
|
|
|
|
|
40 B3g 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u
|
|
|
|
|
6.699 6.703 6.713 6.714 6.718 6.728 6.749 6.755
|
2021-01-25 17:35:21 +01:00
|
|
|
68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au
|
2021-02-01 07:22:00 +01:00
|
|
|
6.757 6.771 6.772 6.781 6.801 6.816 6.816 6.817
|
|
|
|
|
67 B1g 43 B1u 69 B2u 42 Au 70 Ag 68 B1g 70 B2u 43 B2g
|
|
|
|
|
6.826 6.869 6.870 6.903 6.915 6.944 6.972 7.027
|
2021-01-25 17:35:21 +01:00
|
|
|
43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g
|
2021-02-01 07:22:00 +01:00
|
|
|
7.029 7.148 7.195 7.200 7.227 7.289 7.303 7.336
|
|
|
|
|
72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u
|
|
|
|
|
7.489 7.759 7.805 7.807 7.842 8.125 8.183 8.192
|
2021-01-25 17:35:21 +01:00
|
|
|
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
|
2021-02-01 07:22:00 +01:00
|
|
|
8.195 8.243 8.262 8.269 8.346 8.454 8.466 8.467
|
2021-01-25 17:35:21 +01:00
|
|
|
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
|
2021-02-01 07:22:00 +01:00
|
|
|
8.467 8.478 8.485 8.492 8.535 8.588 8.631 8.638
|
2021-01-25 17:35:21 +01:00
|
|
|
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u
|
2021-02-01 07:22:00 +01:00
|
|
|
8.651 8.662 8.669 8.679 8.709 8.710 8.740 8.741
|
|
|
|
|
77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au 77 B1g 78 B2u
|
|
|
|
|
8.793 9.299 9.304 9.313 9.429 21.204 21.335 21.485
|
2021-01-25 17:35:21 +01:00
|
|
|
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
|
2021-02-01 07:22:00 +01:00
|
|
|
21.600
|
2021-01-25 17:35:21 +01:00
|
|
|
80 B1g
|
|
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
2021-02-01 07:22:00 +01:00
|
|
|
-11.364 -11.364 -11.364 -11.364 -0.717 -0.687 -0.655 -0.620
|
2021-01-25 17:35:21 +01:00
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
2021-02-01 07:22:00 +01:00
|
|
|
-0.488 -0.481 -0.472 -0.454 -0.256
|
2021-01-25 17:35:21 +01:00
|
|
|
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
|
|
|
|
|
-- Virtual --
|
2021-02-01 07:22:00 +01:00
|
|
|
-0.043 -0.004 0.024 0.033 0.042 0.044 0.048 0.058
|
|
|
|
|
4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 5 B2u 4 B1g 1 B2g
|
|
|
|
|
0.060 0.067 0.086 0.087 0.092 0.093 0.097 0.128
|
|
|
|
|
6 Ag 1 B3g 6 B3u 6 B2u 7 Ag 5 B1g 1 Au 2 B1u
|
|
|
|
|
0.130 0.132 0.138 0.142 0.142 0.147 0.150 0.155
|
|
|
|
|
7 B3u 8 Ag 6 B1g 2 B2g 7 B1g 9 Ag 2 B3g 8 B3u
|
|
|
|
|
0.156 0.160 0.168 0.185 0.200 0.205 0.210 0.228
|
|
|
|
|
7 B2u 8 B2u 2 Au 8 B1g 9 B3u 3 B1u 9 B2u 3 B3g
|
|
|
|
|
0.232 0.236 0.239 0.241 0.242 0.265 0.273 0.277
|
|
|
|
|
3 B2g 10 Ag 10 B2u 4 B1u 10 B3u 9 B1g 11 Ag 10 B1g
|
|
|
|
|
0.281 0.285 0.288 0.293 0.296 0.305 0.309 0.312
|
|
|
|
|
3 Au 11 B3u 11 B2u 12 B2u 12 Ag 11 B1g 12 B3u 4 B2g
|
|
|
|
|
0.314 0.325 0.331 0.371 0.383 0.393 0.404 0.406
|
|
|
|
|
4 B3g 5 B1u 13 Ag 4 Au 12 B1g 5 Au 13 B2u 13 B3u
|
|
|
|
|
0.411 0.413 0.415 0.418 0.433 0.476 0.500 0.501
|
|
|
|
|
5 B3g 5 B2g 13 B1g 14 Ag 14 B3u 14 B2u 6 B1u 15 Ag
|
|
|
|
|
0.506 0.506 0.519 0.530 0.533 0.539 0.562 0.568
|
|
|
|
|
16 Ag 14 B1g 15 B2u 6 B2g 6 B3g 15 B3u 15 B1g 17 Ag
|
|
|
|
|
0.622 0.624 0.629 0.630 0.644 0.647 0.658 0.669
|
|
|
|
|
18 Ag 16 B3u 16 B1g 16 B2u 17 B2u 7 B1u 17 B3u 18 B2u
|
|
|
|
|
0.678 0.679 0.680 0.683 0.687 0.687 0.689 0.694
|
|
|
|
|
8 B1u 6 Au 18 B3u 19 Ag 7 B3g 7 B2g 19 B2u 17 B1g
|
|
|
|
|
0.709 0.710 0.718 0.723 0.726 0.730 0.732 0.749
|
|
|
|
|
20 Ag 9 B1u 21 Ag 19 B3u 8 B3g 8 B2g 10 B1u 7 Au
|
|
|
|
|
0.769 0.781 0.782 0.784 0.788 0.791 0.792 0.795
|
|
|
|
|
11 B1u 22 Ag 20 B2u 8 Au 9 B2g 9 B3g 18 B1g 20 B3u
|
|
|
|
|
0.801 0.812 0.824 0.829 0.833 0.836 0.842 0.842
|
|
|
|
|
23 Ag 21 B2u 21 B3u 24 Ag 10 B2g 9 Au 19 B1g 10 B3g
|
|
|
|
|
0.843 0.858 0.867 0.883 0.887 0.897 0.907 0.909
|
|
|
|
|
12 B1u 22 B3u 10 Au 20 B1g 21 B1g 11 B2g 25 Ag 22 B2u
|
|
|
|
|
0.914 0.915 0.926 0.930 0.935 0.942 0.966 0.973
|
|
|
|
|
11 B3g 23 B3u 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g
|
|
|
|
|
0.976 0.978 0.989 1.000 1.035 1.040 1.052 1.060
|
|
|
|
|
25 B3u 22 B1g 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 26 B2u
|
|
|
|
|
1.069 1.076 1.113 1.126 1.143 1.144 1.147 1.158
|
|
|
|
|
24 B1g 26 B3u 28 Ag 25 B1g 13 B2g 14 B1u 12 Au 27 B2u
|
|
|
|
|
1.184 1.233 1.233 1.291 1.298 1.300 1.304 1.321
|
|
|
|
|
27 B3u 26 B1g 13 B3g 13 Au 14 B3g 14 B2g 29 Ag 28 B3u
|
|
|
|
|
1.361 1.362 1.402 1.434 1.436 1.475 1.477 1.481
|
|
|
|
|
28 B2u 27 B1g 30 Ag 29 B3u 29 B2u 30 B2u 28 B1g 14 Au
|
|
|
|
|
1.503 1.545 1.551 1.568 1.577 1.580 1.582 1.590
|
|
|
|
|
30 B3u 31 Ag 15 B1u 29 B1g 15 B2g 31 B3u 31 B2u 15 B3g
|
|
|
|
|
1.599 1.603 1.623 1.635 1.637 1.645 1.658 1.687
|
|
|
|
|
30 B1g 16 B1u 15 Au 16 B2g 16 B3g 31 B1g 32 Ag 33 Ag
|
|
|
|
|
1.690 1.717 1.718 1.741 1.758 1.766 1.783 1.788
|
|
|
|
|
32 B3u 17 B1u 32 B2u 16 Au 33 B3u 34 Ag 32 B1g 33 B2u
|
|
|
|
|
1.812 1.827 1.850 1.858 1.879 1.902 1.933 1.969
|
|
|
|
|
17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u
|
|
|
|
|
1.969 1.984 1.986 1.986 1.991 1.994 1.997 2.017
|
|
|
|
|
36 Ag 34 B1g 35 B3u 18 B3g 35 B2u 18 B2g 19 B1u 37 Ag
|
|
|
|
|
2.024 2.025 2.037 2.040 2.049 2.058 2.066 2.071
|
|
|
|
|
36 B2u 18 Au 36 B3u 37 B3u 38 Ag 37 B2u 35 B1g 20 B1u
|
|
|
|
|
2.082 2.091 2.108 2.117 2.121 2.124 2.127 2.142
|
|
|
|
|
19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 40 Ag 19 B3g 21 B1u
|
|
|
|
|
2.153 2.193 2.198 2.202 2.250 2.254 2.265 2.266
|
|
|
|
|
38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 20 B3g 42 Ag 39 B3u
|
|
|
|
|
2.269 2.287 2.290 2.291 2.297 2.301 2.311 2.313
|
|
|
|
|
19 Au 21 B3g 40 B3u 23 B1u 20 Au 43 Ag 39 B2u 38 B1g
|
|
|
|
|
2.315 2.333 2.336 2.342 2.345 2.354 2.357 2.368
|
|
|
|
|
22 B2g 44 Ag 40 B2u 24 B1u 41 B3u 45 Ag 42 B3u 22 B3g
|
|
|
|
|
2.369 2.377 2.389 2.389 2.391 2.391 2.401 2.402
|
|
|
|
|
23 B2g 43 B3u 41 B2u 39 B1g 23 B3g 25 B1u 21 Au 24 B2g
|
|
|
|
|
2.410 2.421 2.430 2.435 2.438 2.446 2.452 2.462
|
|
|
|
|
42 B2u 46 Ag 40 B1g 43 B2u 44 B3u 24 B3g 41 B1g 26 B1u
|
|
|
|
|
2.472 2.475 2.481 2.493 2.504 2.507 2.510 2.526
|
|
|
|
|
22 Au 47 Ag 25 B2g 44 B2u 45 B3u 23 Au 27 B1u 42 B1g
|
|
|
|
|
2.531 2.536 2.537 2.538 2.539 2.540 2.564 2.580
|
|
|
|
|
48 Ag 25 B3g 43 B1g 45 B2u 26 B2g 24 Au 46 B3u 47 B3u
|
|
|
|
|
2.588 2.606 2.628 2.637 2.639 2.644 2.656 2.657
|
|
|
|
|
26 B3g 25 Au 44 B1g 28 B1u 46 B2u 27 B2g 47 B2u 26 Au
|
|
|
|
|
2.668 2.673 2.699 2.705 2.715 2.718 2.730 2.742
|
|
|
|
|
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 46 B1g 48 B2u 47 B1g
|
|
|
|
|
2.803 2.813 2.836 2.838 2.859 2.869 2.886 2.898
|
|
|
|
|
28 B2g 29 B2g 28 B3g 50 Ag 49 B3u 27 Au 51 Ag 49 B2u
|
|
|
|
|
2.910 2.915 2.935 2.952 2.955 3.053 3.074 3.075
|
2021-01-25 17:35:21 +01:00
|
|
|
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
|
2021-02-01 07:22:00 +01:00
|
|
|
3.133 3.134 3.142 3.165 3.185 3.188 3.217 3.286
|
|
|
|
|
52 Ag 29 Au 50 B1g 30 B1u 30 B2g 52 B2u 51 B1g 30 B3g
|
|
|
|
|
3.286 3.292 3.305 3.315 3.315 3.333 3.384 3.413
|
|
|
|
|
53 Ag 52 B3u 53 B2u 53 B3u 52 B1g 54 Ag 30 Au 54 B3u
|
|
|
|
|
3.530 3.534 3.638 3.682 3.701 3.737 3.982 5.846
|
2021-01-25 17:35:21 +01:00
|
|
|
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
|
2021-02-01 07:22:00 +01:00
|
|
|
5.863 5.877 5.879 5.887 5.918 5.938 5.954 5.964
|
|
|
|
|
56 Ag 31 B2g 31 B3g 32 B1u 57 Ag 56 B2u 32 B3g 33 B1u
|
|
|
|
|
5.975 5.977 5.984 6.006 6.019 6.030 6.058 6.058
|
|
|
|
|
31 Au 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B2u 56 B1g
|
|
|
|
|
6.058 6.060 6.077 6.081 6.094 6.120 6.126 6.127
|
|
|
|
|
58 B3u 59 Ag 32 Au 33 B3g 34 B1u 57 B1g 59 B3u 35 B1u
|
|
|
|
|
6.132 6.140 6.149 6.168 6.170 6.178 6.189 6.202
|
|
|
|
|
33 B2g 60 Ag 58 B1g 34 B2g 33 Au 34 B3g 60 B3u 59 B2u
|
|
|
|
|
6.203 6.209 6.224 6.233 6.243 6.255 6.282 6.301
|
|
|
|
|
35 B2g 61 Ag 60 B2u 59 B1g 35 B3g 62 Ag 34 Au 60 B1g
|
|
|
|
|
6.320 6.371 6.376 6.408 6.432 6.439 6.449 6.482
|
|
|
|
|
61 B2u 61 B3u 35 Au 36 B1u 62 B3u 63 Ag 62 B2u 36 B3g
|
|
|
|
|
6.486 6.497 6.505 6.508 6.519 6.521 6.524 6.527
|
|
|
|
|
36 B2g 61 B1g 37 B1u 64 Ag 38 B1u 62 B1g 63 B3u 63 B2u
|
|
|
|
|
6.529 6.534 6.536 6.544 6.552 6.557 6.558 6.560
|
|
|
|
|
37 B2g 36 Au 37 B3g 64 B3u 65 Ag 38 B2g 66 Ag 39 B1u
|
|
|
|
|
6.561 6.568 6.570 6.570 6.577 6.577 6.583 6.589
|
|
|
|
|
63 B1g 38 B3g 67 Ag 64 B2u 40 B1u 65 B3u 37 Au 39 B2g
|
|
|
|
|
6.600 6.601 6.608 6.608 6.619 6.621 6.625 6.626
|
|
|
|
|
40 B2g 66 B3u 38 Au 39 B3g 64 B1g 65 B2u 41 B1u 66 B2u
|
|
|
|
|
6.628 6.645 6.646 6.650 6.653 6.656 6.680 6.682
|
|
|
|
|
39 Au 68 Ag 41 B2g 40 B3g 65 B1g 42 B1u 66 B1g 67 B2u
|
|
|
|
|
6.682 6.686 6.690 6.691 6.707 6.708 6.725 6.730
|
|
|
|
|
67 B3u 40 Au 68 B3u 42 B2g 69 Ag 41 B3g 68 B2u 69 B3u
|
|
|
|
|
6.752 6.760 6.762 6.778 6.782 6.820 6.824 6.824
|
|
|
|
|
41 Au 43 B1u 67 B1g 42 B3g 69 B2u 43 B2g 68 B1g 42 Au
|
|
|
|
|
6.839 6.841 6.845 6.878 6.878 6.898 6.931 6.981
|
|
|
|
|
43 B3g 70 Ag 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B2u
|
|
|
|
|
6.981 7.052 7.058 7.165 7.194 7.213 7.241 7.300
|
|
|
|
|
71 B3u 72 Ag 70 B1g 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
|
|
|
|
|
7.327 7.352 7.504 7.696 7.741 7.743 7.778 8.074
|
2021-01-25 17:35:21 +01:00
|
|
|
72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
|
2021-02-01 07:22:00 +01:00
|
|
|
8.133 8.142 8.145 8.194 8.213 8.220 8.298 8.415
|
2021-01-25 17:35:21 +01:00
|
|
|
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
|
2021-02-01 07:22:00 +01:00
|
|
|
8.428 8.429 8.429 8.440 8.447 8.454 8.498 8.543
|
2021-01-25 17:35:21 +01:00
|
|
|
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
|
2021-02-01 07:22:00 +01:00
|
|
|
8.587 8.602 8.608 8.626 8.633 8.643 8.674 8.674
|
|
|
|
|
77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au
|
|
|
|
|
8.700 8.705 8.758 9.267 9.273 9.282 9.400 21.226
|
2021-01-25 17:35:21 +01:00
|
|
|
77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
|
2021-02-01 07:22:00 +01:00
|
|
|
21.355 21.506 21.620
|
2021-01-25 17:35:21 +01:00
|
|
|
80 B2u 80 B3u 80 B1g
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
2021-02-01 07:22:00 +01:00
|
|
|
1 C -0.000282 1.425757
|
|
|
|
|
2 C -0.000282 1.425757
|
|
|
|
|
3 C -0.000282 1.425757
|
|
|
|
|
4 C -0.000282 1.425757
|
|
|
|
|
5 H 0.000282 -0.925757
|
|
|
|
|
6 H 0.000282 -0.925757
|
|
|
|
|
7 H 0.000282 -0.925757
|
|
|
|
|
8 H 0.000282 -0.925757
|
2021-01-25 17:35:21 +01:00
|
|
|
--------------------------------------------------------
|
2021-02-01 07:22:00 +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)
|
2021-02-01 07:22:00 +01:00
|
|
|
0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
Dipole Moment (Debye)
|
2021-02-01 07:22:00 +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)
|
2021-02-01 07:22:00 +01:00
|
|
|
XX -29.3192 XY 0.0000 YY -30.1003
|
|
|
|
|
XZ -0.0000 YZ 0.0000 ZZ -32.5746
|
2021-01-25 17:35:21 +01:00
|
|
|
Octopole Moments (Debye-Ang^2)
|
2021-02-01 07:22:00 +01:00
|
|
|
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
|
2021-01-25 17:35:21 +01:00
|
|
|
ZZZ 0.0000
|
|
|
|
|
Hexadecapole Moments (Debye-Ang^3)
|
2021-02-01 07:22:00 +01:00
|
|
|
XXXX -637.2489 XXXY 0.0000 XXYY -200.1344
|
|
|
|
|
XYYY 0.0000 YYYY -516.8395 XXXZ 0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
2021-02-01 07:22:00 +01:00
|
|
|
XXZZ -118.6516 XYZZ -0.0000 YYZZ -97.5645
|
|
|
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1210
|
2021-01-25 17:35:21 +01:00
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
2021-02-01 07:22:00 +01:00
|
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2915:34:382021FriJan2915:34:382021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.643973\\@
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-02-01 07:22:00 +01:00
|
|
|
Total job time: 8953.46s(wall), 8935.84s(cpu)
|
|
|
|
|
Fri Jan 29 15:34:38 2021
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
|
|
|
|
|
|
|
|
|
|
