511 lines
24 KiB
Plaintext
511 lines
24 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_td_wB97X_V_avdz.inp
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qchem AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/
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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 Mon Feb 1 12:58:50 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem19109//
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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-wB97X-V
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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 = wB97X-V
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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 = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
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Correlation: 1.0000 wB97X-V
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Using SG-2 standard quadrature grid
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Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
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Grid used for NLC: SG-1 standard quadrature
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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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 -155.7946273041 2.55e-02
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2 -154.5741417413 1.55e-03
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3 -154.5919522000 8.94e-04
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4 -154.5988446096 1.40e-04
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5 -154.5990909406 1.54e-05
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6 -154.5990963555 5.00e-06
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7 -154.5990970151 1.29e-06
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8 -154.5990970597 2.42e-07
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9 -154.5990970615 4.52e-08
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10 -154.5990970598 1.10e-08
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11 -154.5990970604 1.84e-09
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12 -154.5990970624 6.40e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 67.68s wall 67.00s
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<S^2> = 2.004888144
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SCF energy in the final basis set = -154.5990970624
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Total energy in the final basis set = -154.5990970624
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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 20 0.012990 0.000964
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2 0 20 0.005054 0.000916
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3 0 20 0.002480 0.000971
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4 1 19 0.005761 0.003436
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5 5 15 0.001079 0.000627
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6 7 13 0.003877 0.002026
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7 10 10 0.000760 0.000356
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8 13 7 0.000184 0.000073
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9 16 4 0.000039 0.000017
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10 18 2 0.000011 0.000003
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11 20 0 0.000007 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) = -1.0580
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Total energy for state 1: -154.63797921 au
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<S**2> : 0.0142
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S( 2) --> S( 1) amplitude = 0.9885 alpha
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Excited state 2: excitation energy (eV) = 0.7418
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Total energy for state 2: -154.57183770 au
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<S**2> : 1.9868
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S( 1) --> S( 1) amplitude = 0.6265 alpha
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S( 2) --> S( 2) amplitude = 0.7558 alpha
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S( 2) --> V( 13) amplitude = 0.1674 alpha
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Excited state 3: excitation energy (eV) = 1.2979
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Total energy for state 3: -154.55139948 au
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<S**2> : 0.0328
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S( 1) --> S( 1) amplitude = 0.7693 alpha
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S( 2) --> S( 2) amplitude = -0.6200 alpha
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Excited state 4: excitation energy (eV) = 3.1586
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Total energy for state 4: -154.48302111 au
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<S**2> : 0.0234
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S( 1) --> S( 2) amplitude = 0.9685 alpha
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S( 1) --> V( 13) amplitude = 0.2134 alpha
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Excited state 5: excitation energy (eV) = 3.8794
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Total energy for state 5: -154.45652992 au
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<S**2> : 1.0081
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S( 2) --> V( 1) amplitude = 0.9471 alpha
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S( 2) --> V( 16) amplitude = 0.2958 alpha
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Excited state 6: excitation energy (eV) = 4.0433
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Total energy for state 6: -154.45050766 au
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<S**2> : 1.0121
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D( 13) --> S( 1) amplitude = 0.9776
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Excited state 7: excitation energy (eV) = 4.2180
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Total energy for state 7: -154.44408739 au
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<S**2> : 1.0071
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S( 2) --> V( 2) amplitude = 0.8553 alpha
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S( 2) --> V( 7) amplitude = -0.4260 alpha
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S( 2) --> V( 18) amplitude = -0.1729 alpha
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Excited state 8: excitation energy (eV) = 4.3494
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Total energy for state 8: -154.43925934 au
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<S**2> : 1.0101
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S( 2) --> V( 3) amplitude = 0.9142 alpha
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S( 2) --> V( 8) amplitude = -0.3496 alpha
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S( 2) --> V( 15) amplitude = -0.1553 alpha
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Excited state 9: excitation energy (eV) = 4.9818
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Total energy for state 9: -154.41601852 au
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<S**2> : 1.0055
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D( 10) --> S( 1) amplitude = -0.5317
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S( 2) --> V( 11) amplitude = 0.6511 alpha
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S( 2) --> V( 19) amplitude = 0.5314 alpha
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Excited state 10: excitation energy (eV) = 5.0250
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Total energy for state 10: -154.41442994 au
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<S**2> : 1.0077
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S( 2) --> V( 5) amplitude = 0.9961 alpha
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Excited state 11: excitation energy (eV) = 5.1042
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Total energy for state 11: -154.41152243 au
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<S**2> : 1.0088
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S( 2) --> V( 4) amplitude = 0.9131 alpha
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S( 2) --> V( 12) amplitude = 0.3712 alpha
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Excited state 12: excitation energy (eV) = 5.2132
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Total energy for state 12: -154.40751569 au
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<S**2> : 1.0075
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S( 2) --> V( 6) amplitude = -0.1639 alpha
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S( 2) --> V( 9) amplitude = 0.9363 alpha
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S( 2) --> V( 16) amplitude = 0.1852 alpha
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S( 2) --> V( 22) amplitude = -0.1642 alpha
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Excited state 13: excitation energy (eV) = 5.5497
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Total energy for state 13: -154.39514793 au
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<S**2> : 1.0077
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S( 2) --> V( 2) amplitude = 0.4468 alpha
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S( 2) --> V( 7) amplitude = 0.7079 alpha
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S( 2) --> V( 18) amplitude = 0.3485 alpha
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S( 2) --> V( 20) amplitude = 0.3776 alpha
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Excited state 14: excitation energy (eV) = 5.6718
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Total energy for state 14: -154.39066400 au
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<S**2> : 1.0099
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S( 2) --> V( 6) amplitude = 0.9750 alpha
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S( 2) --> V( 9) amplitude = 0.1750 alpha
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Excited state 15: excitation energy (eV) = 5.9257
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Total energy for state 15: -154.38133115 au
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<S**2> : 1.0176
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D( 12) --> S( 1) amplitude = 0.9850
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Excited state 16: excitation energy (eV) = 5.9681
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Total energy for state 16: -154.37977245 au
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<S**2> : 1.0144
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D( 11) --> S( 1) amplitude = -0.4178
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D( 13) --> S( 2) amplitude = -0.8805
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D( 13) --> V( 13) amplitude = -0.1935
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Excited state 17: excitation energy (eV) = 6.1537
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Total energy for state 17: -154.37295260 au
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<S**2> : 1.0122
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S( 1) --> V( 1) amplitude = 0.9313 alpha
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S( 1) --> V( 16) amplitude = 0.2995 alpha
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Excited state 18: excitation energy (eV) = 6.3208
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Total energy for state 18: -154.36681075 au
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<S**2> : 1.0052
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S( 2) --> V( 10) amplitude = 0.9886 alpha
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Excited state 19: excitation energy (eV) = 6.3278
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Total energy for state 19: -154.36655522 au
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<S**2> : 1.0130
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S( 1) --> V( 2) amplitude = -0.5254 alpha
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S( 1) --> V( 7) amplitude = 0.2995 alpha
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S( 2) --> V( 3) amplitude = 0.2435 alpha
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S( 2) --> V( 8) amplitude = 0.7002 alpha
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Excited state 20: excitation energy (eV) = 6.3991
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Total energy for state 20: -154.36393592 au
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<S**2> : 1.0043
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D( 10) --> S( 1) amplitude = -0.8145
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S( 2) --> V( 11) amplitude = -0.5307 alpha
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S( 2) --> V( 19) amplitude = -0.1826 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 70.25s
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System time 0.00s
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Wall time 72.75s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.305 -10.305 -10.304 -10.304 -1.024 -0.821 -0.747 -0.641
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.640 -0.509 -0.509 -0.506 -0.426 -0.322 -0.237
|
|
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.037 0.044 0.045 0.060 0.108 0.113 0.120 0.124
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
|
|
0.129 0.131 0.136 0.143 0.152 0.162 0.164 0.167
|
|
5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
|
0.191 0.193 0.230 0.238 0.257 0.277 0.310 0.319
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
|
0.333 0.356 0.369 0.381 0.391 0.391 0.424 0.431
|
|
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g
|
|
0.433 0.437 0.468 0.485 0.497 0.540 0.543 0.546
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
|
|
0.563 0.576 0.577 0.584 0.597 0.621 0.639 0.643
|
|
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
|
0.681 0.688 0.702 0.705 0.718 0.776 0.794 0.798
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
|
0.810 0.828 0.889 0.905 0.948 0.959 0.968 1.003
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
|
1.020 1.065 1.073 1.181 1.212 1.243 1.279 1.302
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
|
1.353 1.384 1.394 1.447 1.474 1.482 1.523 1.551
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
|
1.573 1.588 1.625 1.668 1.673 1.685 1.703 1.747
|
|
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
|
|
1.773 1.813 1.876 1.966 1.975 2.007 2.033 2.065
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
|
2.071 2.096 2.178 2.202 2.300 2.445 2.515 2.535
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
|
2.546 2.553 2.557 2.702 2.808 3.265 3.364 3.430
|
|
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
|
4.201
|
|
23 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.299 -10.299 -10.299 -10.298 -1.001 -0.792 -0.722 -0.632
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.625 -0.500 -0.494 -0.420 -0.417
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.027 0.038 0.040 0.046 0.047 0.061 0.114 0.122
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.126 0.131 0.134 0.147 0.151 0.155 0.162 0.164
|
|
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
|
|
0.166 0.168 0.195 0.238 0.242 0.246 0.260 0.281
|
|
6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 7 B2u 9 Ag
|
|
0.318 0.327 0.338 0.362 0.374 0.386 0.393 0.394
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
|
|
0.430 0.436 0.438 0.451 0.474 0.498 0.499 0.547
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
|
|
0.548 0.549 0.569 0.584 0.586 0.587 0.602 0.634
|
|
11 B3u 10 B2u 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
|
|
0.645 0.650 0.682 0.689 0.704 0.709 0.744 0.787
|
|
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
|
|
0.795 0.799 0.820 0.840 0.891 0.912 0.966 0.971
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
|
|
0.975 1.008 1.030 1.069 1.080 1.183 1.213 1.250
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
|
1.289 1.325 1.370 1.388 1.396 1.455 1.484 1.486
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
|
1.532 1.553 1.590 1.603 1.640 1.671 1.696 1.704
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
|
1.722 1.766 1.785 1.815 1.886 1.969 1.980 2.017
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
|
2.037 2.083 2.101 2.111 2.181 2.219 2.311 2.449
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
|
2.535 2.541 2.551 2.561 2.565 2.712 2.813 3.276
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
|
3.377 3.440 4.212
|
|
23 B3u 23 B2u 23 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.386445 0.548885
|
|
2 C 0.386445 0.548885
|
|
3 C 0.386445 0.548885
|
|
4 C 0.386445 0.548885
|
|
5 H -0.386445 -0.048885
|
|
6 H -0.386445 -0.048885
|
|
7 H -0.386445 -0.048885
|
|
8 H -0.386445 -0.048885
|
|
--------------------------------------------------------
|
|
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 -20.8860 XY -0.0000 YY -22.7955
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.4538
|
|
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 -136.2834 XXXY -0.0000 XXYY -32.8984
|
|
XYYY 0.0000 YYYY -118.7800 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.7531 XYZZ 0.0000 YYZZ -30.1040
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7195
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:01:112021MonFeb113:01:112021\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: 140.85s(wall), 138.07s(cpu)
|
|
Mon Feb 1 13:01:11 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
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