566 lines
27 KiB
Plaintext
566 lines
27 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_B2PLYP_avdz.inp
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qchem CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/
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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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Q-Chem begins on Wed Mar 3 08:28:49 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem47730//
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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-B2PLYP
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$end
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$molecule
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0 3
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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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$end
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$rem
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JOBTYPE = sp
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METHOD = B2PLYP
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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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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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AO2MO_DISK = 1000
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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 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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----------------------------------------------------------------
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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 = 98.83857161 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) 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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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 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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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.5300 Hartree-Fock + 0.4700 B88
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Correlation: 0.7300 LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.4214770981 2.64e-02
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2 -154.2685030934 1.90e-03
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3 -154.2885084929 1.34e-03
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4 -154.3047385604 1.84e-04
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5 -154.3051066064 2.23e-05
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6 -154.3051163278 9.05e-06
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7 -154.3051185109 2.03e-06
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8 -154.3051186221 3.33e-07
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9 -154.3051186234 6.60e-08
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10 -154.3051186227 1.21e-08
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11 -154.3051186228 1.74e-09
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12 -154.3051186245 3.27e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 10.83s wall 11.00s
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<S^2> = 2.009100425
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SCF energy in the final basis set = -154.3051186245
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Total energy in the final basis set = -154.3051186245
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 8 0.005369 0.001188
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2 0 8 0.001133 0.000258
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3 0 8 0.002412 0.002160
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4 1 7 0.000307 0.000239
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5 3 5 0.000097 0.000047
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6 5 3 0.000514 0.000484
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7 5 3 0.000126 0.000118
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8 7 1 0.000021 0.000019
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9 7 1 0.000005 0.000003
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10 8 0 0.000003 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.9336
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Total energy for state 1: -154.33942962 au
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<S**2> : 0.0309
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S( 1) --> S( 2) amplitude = 0.1550 alpha
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S( 2) --> S( 1) amplitude = 0.9715 alpha
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Excited state 2: excitation energy (eV) = 0.5977
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Total energy for state 2: -154.28315379 au
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<S**2> : 2.0187
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S( 1) --> S( 1) amplitude = 0.6744 alpha
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S( 2) --> S( 2) amplitude = 0.7013 alpha
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S( 2) --> V( 14) amplitude = -0.1910 alpha
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Excited state 3: excitation energy (eV) = 1.8544
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Total energy for state 3: -154.23696986 au
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<S**2> : 0.0271
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S( 1) --> S( 1) amplitude = 0.7214 alpha
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S( 2) --> S( 2) amplitude = -0.6745 alpha
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Excited state 4: excitation energy (eV) = 3.5218
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Total energy for state 4: -154.17569565 au
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<S**2> : 0.0443
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S( 1) --> S( 2) amplitude = 0.9459 alpha
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S( 1) --> V( 14) amplitude = -0.2314 alpha
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S( 2) --> S( 1) amplitude = -0.1846 alpha
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Excited state 5: excitation energy (eV) = 3.5730
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Total energy for state 5: -154.17381239 au
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<S**2> : 1.0108
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S( 2) --> V( 1) amplitude = 0.9787 alpha
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S( 2) --> V( 16) amplitude = 0.1889 alpha
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Excited state 6: excitation energy (eV) = 3.8891
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Total energy for state 6: -154.16219743 au
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<S**2> : 1.0112
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S( 2) --> V( 2) amplitude = 0.9328 alpha
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S( 2) --> V( 7) amplitude = -0.2924 alpha
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Excited state 7: excitation energy (eV) = 4.0011
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Total energy for state 7: -154.15808092 au
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<S**2> : 1.0114
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S( 2) --> V( 3) amplitude = 0.9642 alpha
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S( 2) --> V( 9) amplitude = -0.2229 alpha
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Excited state 8: excitation energy (eV) = 4.4764
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Total energy for state 8: -154.14061452 au
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<S**2> : 1.0217
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D( 13) --> S( 1) amplitude = 0.9700
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---------------------------------------------------
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Setting up for CIS(D)
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SETman timing summary (seconds)
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CPU time 20.99s
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System time 0.00s
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Wall time 22.44s
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Algorithm is semi-direct
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Memory given = 190 MB Disk given = 1000 MB
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MP2 correlation energy = -0.6580546349 au
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Total ground state energy = -154.9631732594 au
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---------------------------------------------------
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CIS(D) Excitation Energies
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---------------------------------------------------
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CIS(D) excitation energy for state 1 = -1.1303 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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0.0000 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303
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0.0000 3.9170 3.9837 1.5986 2.7527 4.4502 4.7193 6.1776
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by state number 2 -1.1303
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by state number 3 -1.1303
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by state number 4 -1.1303
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by state number 5 -1.1303
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by state number 6 -1.1303
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by state number 7 -1.1303
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by state number 8 -1.1303
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CIS(D) excitation energy for state 2 = 3.9073 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 10.91 0.02 0.00 0.00 0.13 0.01
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.2138 0.0000 3.8945 1.4790 2.6630 3.9073 3.9073 3.9073
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3.9073 0.0000 3.9879 3.9073 3.9073 4.3925 4.6910 6.1761
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by state number 1 3.9073
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by state number 3 3.8945
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by state number 4 3.9073
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by state number 5 3.9073
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by state number 6 3.9073
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by state number 7 3.9073
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by state number 8 3.9073
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CIS(D) excitation energy for state 3 = 3.9681 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 10.72 0.00 0.01 0.01 0.08 0.00 0.01
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.2876 3.8865 0.0000 1.3735 2.5847 3.9681 3.9681 3.9681
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3.9681 3.9808 0.0000 3.9681 3.9681 4.3429 4.6667 6.1747
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by state number 1 3.9681
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by state number 2 3.9808
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by state number 4 3.9681
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by state number 5 3.9681
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by state number 6 3.9681
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by state number 7 3.9681
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by state number 8 3.9681
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CIS(D) excitation energy for state 4 = 1.2218 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.01 0.02 0.01 0.00 0.09 0.08 0.00 0.10
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.3939 1.2218 1.2218 0.0000 1.2218 1.2218 1.2218 1.2218
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1.2218 3.8884 3.9586 0.0000 2.4736 4.2736 4.6329 6.1728
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by state number 1 1.2218
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by state number 2 1.2218
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by state number 3 1.2218
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by state number 5 1.2218
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by state number 6 1.2218
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by state number 7 1.2218
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by state number 8 1.2218
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CIS(D) excitation energy for state 5 = 2.4700 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 0.01 0.06 0.00 0.07 0.01 0.07
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.3973 2.4700 2.4700 1.2169 0.0000 2.4700 2.4700 2.4700
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2.4700 3.8881 3.9583 2.4700 0.0000 4.2714 4.6318 6.1727
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by state number 1 2.4700
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by state number 2 2.4700
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by state number 3 2.4700
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by state number 4 2.4700
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by state number 6 2.4700
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by state number 7 2.4700
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by state number 8 2.4700
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CIS(D) excitation energy for state 6 = 4.2577 eV
|
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Mixing theta caused by each excited state
|
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1 2 3 4 5 6 7 8
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0.00 0.00 0.07 0.08 0.08 0.00 0.04 0.02
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.4187 3.8860 3.9565 1.1864 2.4479 0.0000 4.2577 4.2577
|
|
4.2577 4.2577 4.2577 4.2578 4.2578 0.0000 4.6252 6.1723
|
|
by state number 1 4.2577
|
|
by state number 2 4.2577
|
|
by state number 3 4.2577
|
|
by state number 4 4.2578
|
|
by state number 5 4.2578
|
|
by state number 7 4.2577
|
|
by state number 8 4.2577
|
|
|
|
CIS(D) excitation energy for state 7 = 4.6228 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.15 0.00 0.00 0.00 0.04 0.00 0.18
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.4264 3.8853 3.9558 1.1755 2.4400 4.2529 0.0000 4.6227
|
|
4.6228 4.6228 4.6228 4.6228 4.6228 4.6228 0.0000 6.1722
|
|
by state number 1 4.6228
|
|
by state number 2 4.6228
|
|
by state number 3 4.6228
|
|
by state number 4 4.6228
|
|
by state number 5 4.6228
|
|
by state number 6 4.6228
|
|
by state number 8 4.6227
|
|
|
|
CIS(D) excitation energy for state 8 = 6.1715 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.01 0.04 0.09 0.07 0.02 0.20 0.00
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.4596 3.8822 3.9531 1.1281 2.4059 4.2319 4.6126 0.0000
|
|
6.1715 6.1715 6.1715 6.1716 6.1715 6.1715 6.1716 0.0000
|
|
by state number 1 6.1715
|
|
by state number 2 6.1715
|
|
by state number 3 6.1715
|
|
by state number 4 6.1716
|
|
by state number 5 6.1715
|
|
by state number 6 6.1715
|
|
by state number 7 6.1716
|
|
|
|
---------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
CIS(D) : Timing summary (seconds)
|
|
------------------------------------------------------------------------------
|
|
job step cpu (% of tot) sys (% of tot) wall (% of tot)
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
Grand Totals 0.1935E+03 0.4920E-03 0.2321E+03
|
|
------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.650 -10.650 -10.649 -10.649 -1.015 -0.801 -0.719 -0.607
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.603 -0.473 -0.466 -0.465 -0.385 -0.278 -0.190
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.017 0.025 0.027 0.044 0.078 0.080 0.093 0.099
|
|
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
|
0.102 0.106 0.110 0.117 0.126 0.136 0.138 0.140
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
|
0.165 0.173 0.205 0.208 0.226 0.249 0.285 0.289
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
|
0.302 0.318 0.340 0.351 0.357 0.360 0.385 0.391
|
|
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g
|
|
0.399 0.399 0.436 0.448 0.465 0.508 0.510 0.510
|
|
4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 11 B3u 9 B1g
|
|
0.529 0.537 0.539 0.554 0.561 0.593 0.608 0.609
|
|
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
|
0.643 0.650 0.671 0.675 0.694 0.740 0.754 0.763
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
|
0.774 0.792 0.862 0.882 0.921 0.931 0.944 0.980
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
|
1.002 1.039 1.055 1.161 1.183 1.222 1.251 1.289
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
|
1.342 1.368 1.380 1.439 1.459 1.476 1.509 1.537
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
|
1.561 1.583 1.615 1.651 1.671 1.677 1.698 1.746
|
|
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
|
|
1.767 1.809 1.875 1.962 1.974 2.012 2.037 2.068
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
|
2.078 2.099 2.182 2.206 2.308 2.453 2.524 2.548
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
|
2.556 2.560 2.569 2.708 2.822 3.277 3.386 3.452
|
|
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
|
4.229
|
|
23 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.641 -10.641 -10.640 -10.640 -0.983 -0.763 -0.687 -0.594
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.587 -0.465 -0.451 -0.375 -0.352
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.047 0.016 0.017 0.026 0.027 0.044 0.085 0.092
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.101 0.104 0.107 0.120 0.122 0.129 0.136 0.137
|
|
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 6 B3u 2 B3g
|
|
0.138 0.141 0.171 0.210 0.219 0.224 0.230 0.251
|
|
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
|
0.294 0.298 0.307 0.325 0.343 0.355 0.357 0.362
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
|
|
0.393 0.398 0.407 0.422 0.442 0.466 0.467 0.513
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u
|
|
0.513 0.519 0.540 0.554 0.555 0.561 0.570 0.611
|
|
11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
|
|
0.617 0.620 0.646 0.651 0.675 0.679 0.731 0.760
|
|
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
|
|
0.761 0.768 0.792 0.816 0.864 0.890 0.948 0.952
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
|
|
0.957 0.986 1.016 1.044 1.064 1.164 1.185 1.233
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
|
1.272 1.321 1.366 1.373 1.383 1.450 1.473 1.480
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
|
1.521 1.540 1.587 1.599 1.637 1.657 1.700 1.701
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
|
1.721 1.771 1.784 1.811 1.886 1.966 1.979 2.022
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
|
2.041 2.091 2.113 2.116 2.186 2.226 2.320 2.456
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
|
2.546 2.553 2.561 2.571 2.572 2.719 2.826 3.289
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
|
3.401 3.463 4.240
|
|
23 B3u 23 B2u 23 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.368280 0.565740
|
|
2 C 0.368280 0.565740
|
|
3 C 0.368280 0.565740
|
|
4 C 0.368280 0.565740
|
|
5 H -0.368280 -0.065740
|
|
6 H -0.368280 -0.065740
|
|
7 H -0.368280 -0.065740
|
|
8 H -0.368280 -0.065740
|
|
--------------------------------------------------------
|
|
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 -20.9812 XY 0.0000 YY -22.9017
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.6242
|
|
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 -136.5302 XXXY 0.0000 XXYY -33.2716
|
|
XYYY -0.0000 YYYY -119.0931 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -33.0888 XYZZ -0.0000 YYZZ -30.5611
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.7054
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar308:33:152021WedMar308:33:152021\0\\#,ProcedureUnspecified,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\\\@
|
|
|
|
Total job time: 265.93s(wall), 225.47s(cpu)
|
|
Wed Mar 3 08:33:15 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|