550 lines
26 KiB
Plaintext
550 lines
26 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_B2PLYP_6_31G_d.inp
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qchem CBD_sf_td_B2PLYP_6_31G_d.inp_47298.0 /mnt/beegfs/tmpdir/qchem47298/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_6_31G_d.inp_47298.0 /mnt/beegfs/tmpdir/qchem47298/
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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 08:26:49 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem47298//
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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 = 6-31+G*
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PURECART = 1111
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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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MEM_TOTAL = 6000
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MEM_STATIC = 2000
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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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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 basis functions
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Total QAlloc Memory Limit 6000 MB
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Mega-Array Size 1956 MB
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MEM_STATIC part 2000 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 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.41E-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 -155.3814731929 4.08e-02
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2 -154.2644890159 2.55e-03
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3 -154.2829903729 1.58e-03
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4 -154.2917706304 3.05e-04
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5 -154.2921521362 3.53e-05
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6 -154.2921623471 1.37e-05
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7 -154.2921642741 2.99e-06
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8 -154.2921643676 4.64e-07
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9 -154.2921643699 9.52e-08
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10 -154.2921643698 1.82e-08
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11 -154.2921643699 2.70e-09
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12 -154.2921643697 3.10e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 4.14s wall 4.00s
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<S^2> = 2.008564739
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SCF energy in the final basis set = -154.2921643697
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Total energy in the final basis set = -154.2921643697
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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 0.007489 0.001555
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2 0 8 0.001621 0.000350
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3 0 8 0.003349 0.002984
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4 1 7 0.000461 0.000327
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5 3 5 0.001214 0.001067
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6 4 4 0.000456 0.000413
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7 5 3 0.000093 0.000084
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8 7 1 0.000015 0.000012
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9 7 1 0.000005 0.000002
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10 8 0 0.000004 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) = -0.9319
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Total energy for state 1: -154.32640924 au
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<S**2> : 0.0307
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S( 1) --> S( 2) amplitude = -0.1569 alpha
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S( 2) --> S( 1) amplitude = 0.9704 alpha
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Excited state 2: excitation energy (eV) = 0.6056
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Total energy for state 2: -154.26990847 au
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<S**2> : 2.0173
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S( 1) --> S( 1) amplitude = -0.6749 alpha
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S( 2) --> S( 2) amplitude = 0.7008 alpha
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S( 2) --> V( 12) amplitude = -0.1934 alpha
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Excited state 3: excitation energy (eV) = 1.8951
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Total energy for state 3: -154.22252250 au
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<S**2> : 0.0247
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S( 1) --> S( 1) amplitude = 0.7205 alpha
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S( 2) --> S( 2) amplitude = 0.6771 alpha
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Excited state 4: excitation energy (eV) = 3.5301
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Total energy for state 4: -154.16243623 au
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<S**2> : 0.0441
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S( 1) --> S( 2) amplitude = -0.9462 alpha
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S( 1) --> V( 12) amplitude = 0.2327 alpha
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S( 2) --> S( 1) amplitude = -0.1873 alpha
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Excited state 5: excitation energy (eV) = 4.0590
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Total energy for state 5: -154.14299816 au
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<S**2> : 1.0113
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S( 2) --> V( 1) amplitude = 0.9863 alpha
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Excited state 6: excitation energy (eV) = 4.0865
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Total energy for state 6: -154.14198974 au
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<S**2> : 1.0116
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S( 2) --> V( 2) amplitude = 0.9525 alpha
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S( 2) --> V( 8) amplitude = 0.1545 alpha
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S( 2) --> V( 17) amplitude = -0.1822 alpha
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Excited state 7: excitation energy (eV) = 4.2914
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Total energy for state 7: -154.13445698 au
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<S**2> : 1.0118
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S( 2) --> V( 3) amplitude = 0.9873 alpha
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Excited state 8: excitation energy (eV) = 4.5927
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Total energy for state 8: -154.12338423 au
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<S**2> : 1.0204
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D( 13) --> S( 1) amplitude = 0.9682
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S( 2) --> V( 2) amplitude = -0.1567 alpha
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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 3.32s
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System time 0.00s
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Wall time 4.38s
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Algorithm is semi-direct
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Memory given = 1998 MB Disk given = 1000 MB
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MP2 correlation energy = -0.6114263744 au
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Total ground state energy = -154.9035907441 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 = -1.2805 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 0.01 0.01 0.00 0.01 0.01 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 -1.2805 -1.2805 -1.2805 -1.2805 -1.2805 -1.2805 -1.2805
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0.0000 4.1136 3.2266 2.6960 2.2780 4.3996 4.7253 16.0784
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by state number 2 -1.2805
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by state number 3 -1.2805
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by state number 4 -1.2805
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by state number 5 -1.2805
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by state number 6 -1.2805
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by state number 7 -1.2805
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by state number 8 -1.2805
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CIS(D) excitation energy for state 2 = 4.1063 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 0.00 0.00 0.02 0.00 0.27 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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-1.3490 0.0000 3.1835 2.6561 2.1684 4.1062 4.1063 4.1063
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4.1063 0.0000 4.1063 4.1063 4.1063 4.3511 4.7249 16.0672
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by state number 1 4.1063
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by state number 3 4.1063
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by state number 4 4.1063
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by state number 5 4.1063
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by state number 6 4.1062
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by state number 7 4.1063
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by state number 8 4.1063
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CIS(D) excitation energy for state 3 = 3.1456 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 0.34 0.06 0.01 0.01 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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-1.4103 3.1456 0.0000 2.6213 2.0702 3.1456 3.1456 3.1456
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3.1456 4.1000 0.0000 3.1457 3.1456 4.3083 4.7246 16.0575
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by state number 1 3.1456
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by state number 2 3.1456
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by state number 4 3.1457
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by state number 5 3.1456
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by state number 6 3.1456
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by state number 7 3.1456
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by state number 8 3.1456
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CIS(D) excitation energy for state 4 = 2.5758 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 0.09 0.28 0.00 5.57 0.41 0.07 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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-1.4939 2.5758 2.5757 0.0000 1.9109 2.5754 2.5758 2.5758
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2.5758 4.0920 3.0952 0.0000 2.6014 4.2516 4.7241 16.0451
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by state number 1 2.5758
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by state number 2 2.5758
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by state number 3 2.5757
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by state number 5 2.6014
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by state number 6 2.5754
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by state number 7 2.5758
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by state number 8 2.5758
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CIS(D) excitation energy for state 5 = 1.8908 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 0.00 0.23 5.33 0.00 0.12 0.01 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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-1.5225 1.8908 1.8908 1.8659 0.0000 1.8907 1.8908 1.8908
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1.8908 4.0894 3.0782 2.5855 0.0000 4.2321 4.7239 16.0410
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by state number 1 1.8908
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by state number 2 1.8908
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by state number 3 1.8908
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by state number 4 1.8659
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by state number 6 1.8907
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by state number 7 1.8908
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by state number 8 1.8908
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CIS(D) excitation energy for state 6 = 4.2310 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
|
|
0.02 0.60 0.02 0.42 0.12 0.00 0.10 0.01
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.5240 4.0892 3.0773 2.5595 1.8883 0.0000 4.2310 4.2310
|
|
4.2310 4.2310 4.2310 4.2314 4.2310 0.0000 4.7239 16.0408
|
|
by state number 1 4.2310
|
|
by state number 2 4.2310
|
|
by state number 3 4.2310
|
|
by state number 4 4.2314
|
|
by state number 5 4.2310
|
|
by state number 7 4.2310
|
|
by state number 8 4.2310
|
|
|
|
CIS(D) excitation energy for state 7 = 4.7238 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.00 0.01 0.08 0.01 0.13 0.00 0.03
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.5353 4.0883 3.0706 2.5539 1.8703 4.2234 0.0000 4.7238
|
|
4.7238 4.7238 4.7238 4.7239 4.7238 4.7238 0.0000 16.0392
|
|
by state number 1 4.7238
|
|
by state number 2 4.7238
|
|
by state number 3 4.7238
|
|
by state number 4 4.7239
|
|
by state number 5 4.7238
|
|
by state number 6 4.7238
|
|
by state number 8 4.7238
|
|
|
|
CIS(D) excitation energy for state 8 = 16.0369 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.00 0.01 0.00 0.02 0.01 0.03 0.00
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.5522 4.0868 3.0607 2.5451 1.8434 4.2122 4.7237 0.0000
|
|
16.0369 16.0369 16.0369 16.0369 16.0369 16.0369 16.0369 0.0000
|
|
by state number 1 16.0369
|
|
by state number 2 16.0369
|
|
by state number 3 16.0369
|
|
by state number 4 16.0369
|
|
by state number 5 16.0369
|
|
by state number 6 16.0369
|
|
by state number 7 16.0369
|
|
|
|
---------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
CIS(D) : Timing summary (seconds)
|
|
------------------------------------------------------------------------------
|
|
job step cpu (% of tot) sys (% of tot) wall (% of tot)
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
Grand Totals 0.1739E+02 0.1730E-03 0.3333E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.647 -10.647 -10.646 -10.646 -1.015 -0.800 -0.719 -0.608
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.604 -0.475 -0.465 -0.464 -0.386 -0.277 -0.189
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.048 0.049 0.053 0.072 0.082 0.090 0.103 0.121
|
|
4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
|
|
0.122 0.126 0.131 0.139 0.187 0.191 0.203 0.206
|
|
2 B2g 5 B3u 2 B3g 5 B2u 2 Au 4 B1g 6 B3u 6 B2u
|
|
0.226 0.239 0.264 0.305 0.316 0.334 0.403 0.405
|
|
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
0.655 0.664 0.755 0.755 0.764 0.772 0.788 0.828
|
|
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
|
|
0.858 0.916 0.938 0.948 1.008 1.027 1.098 1.113
|
|
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
|
|
1.157 1.281 1.321 1.379 1.379 1.451 1.602 1.669
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
1.725 1.732 1.848 2.010 2.132 2.134 2.194 2.371
|
|
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
2.422 2.510 2.559 2.610 2.688 2.775 2.869 3.082
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.174
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.638 -10.638 -10.637 -10.637 -0.982 -0.763 -0.687 -0.595
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.589 -0.466 -0.451 -0.377 -0.348
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.045 0.018 0.049 0.049 0.053 0.072 0.096 0.102
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.125 0.127 0.129 0.135 0.139 0.156 0.190 0.207
|
|
7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
|
|
0.211 0.243 0.245 0.255 0.267 0.318 0.331 0.337
|
|
6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u
|
|
0.410 0.414 0.661 0.690 0.762 0.776 0.797 0.807
|
|
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
|
0.838 0.870 0.874 0.929 0.945 0.960 1.017 1.035
|
|
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
|
1.109 1.119 1.172 1.293 1.328 1.389 1.421 1.502
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.649 1.711 1.735 1.748 1.863 2.043 2.152 2.173
|
|
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.228 2.412 2.462 2.527 2.598 2.618 2.708 2.811
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
2.886 3.089 3.182
|
|
15 B2u 14 B1g 15 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.211271 0.536063
|
|
2 C -0.211271 0.536063
|
|
3 C -0.211271 0.536063
|
|
4 C -0.211271 0.536063
|
|
5 H 0.211271 -0.036063
|
|
6 H 0.211271 -0.036063
|
|
7 H 0.211271 -0.036063
|
|
8 H 0.211271 -0.036063
|
|
--------------------------------------------------------
|
|
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 -20.9087 XY -0.0000 YY -22.8474
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.8741
|
|
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 -135.9233 XXXY -0.0000 XXYY -33.8019
|
|
XYYY 0.0000 YYYY -118.9999 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.7223 XYZZ -0.0000 YYZZ -31.4128
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.6557
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedMar308:27:312021WedMar308:27:312021\0\\#,ProcedureUnspecified,6-31+G*,\\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: 42.29s(wall), 24.96s(cpu)
|
|
Wed Mar 3 08:27:31 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
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|