458 lines
21 KiB
Plaintext
458 lines
21 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_td_blyp_avdz.inp
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qchem AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/
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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 Sun Jan 24 15:43:16 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem29174//
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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-BLYP
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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 = BLYP
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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: B88 Correlation: 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 -155.2549321324 2.53e-02
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2 -154.4526026441 3.55e-03
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3 -154.2768266813 5.60e-03
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4 -154.5790127760 2.70e-04
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5 -154.5796338100 6.40e-05
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6 -154.5796716141 1.02e-05
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7 -154.5796728074 2.15e-06
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8 -154.5796728689 7.29e-07
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9 -154.5796728740 1.03e-07
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10 -154.5796728742 1.31e-08
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11 -154.5796728757 8.92e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 8.77s wall 9.00s
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<S^2> = 2.003481870
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SCF energy in the final basis set = -154.5796728757
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Total energy in the final basis set = -154.5796728757
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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 20 0 0.000000 0.000000 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) = -0.5856
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Total energy for state 1: -154.60119345 au
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<S**2> : 0.0065
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S( 2) --> S( 1) amplitude = 1.0000 alpha
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Excited state 2: excitation energy (eV) = 1.2422
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Total energy for state 2: -154.53402465 au
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<S**2> : 1.0035
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S( 2) --> S( 2) amplitude = 1.0000 alpha
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Excited state 3: excitation energy (eV) = 1.3419
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Total energy for state 3: -154.53035995 au
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<S**2> : 1.0035
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S( 1) --> S( 1) amplitude = 1.0000 alpha
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Excited state 4: excitation energy (eV) = 3.0002
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Total energy for state 4: -154.46941586 au
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<S**2> : 1.0035
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S( 2) --> V( 1) amplitude = 1.0000 alpha
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Excited state 5: excitation energy (eV) = 3.1696
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Total energy for state 5: -154.46319114 au
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<S**2> : 0.0104
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S( 1) --> S( 2) amplitude = 1.0000 alpha
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Excited state 6: excitation energy (eV) = 3.2701
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Total energy for state 6: -154.45949982 au
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<S**2> : 1.0034
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S( 2) --> V( 2) amplitude = 1.0000 alpha
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Excited state 7: excitation energy (eV) = 3.3776
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Total energy for state 7: -154.45554788 au
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<S**2> : 1.0034
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S( 2) --> V( 3) amplitude = 1.0000 alpha
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Excited state 8: excitation energy (eV) = 3.8302
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Total energy for state 8: -154.43891498 au
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<S**2> : 1.0064
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D( 13) --> S( 1) amplitude = 1.0000
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Excited state 9: excitation energy (eV) = 3.8820
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Total energy for state 9: -154.43701324 au
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<S**2> : 1.0034
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S( 2) --> V( 4) amplitude = 1.0000 alpha
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Excited state 10: excitation energy (eV) = 4.5713
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Total energy for state 10: -154.41168210 au
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<S**2> : 1.0029
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S( 2) --> V( 5) amplitude = 1.0000 alpha
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Excited state 11: excitation energy (eV) = 4.7771
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Total energy for state 11: -154.40411804 au
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<S**2> : 1.0035
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S( 2) --> V( 6) amplitude = 1.0000 alpha
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Excited state 12: excitation energy (eV) = 4.8174
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Total energy for state 12: -154.40263747 au
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<S**2> : 1.0034
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S( 2) --> V( 7) amplitude = 1.0000 alpha
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Excited state 13: excitation energy (eV) = 4.8915
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Total energy for state 13: -154.39991265 au
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<S**2> : 1.0034
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S( 2) --> V( 8) amplitude = 1.0000 alpha
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Excited state 14: excitation energy (eV) = 4.9277
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Total energy for state 14: -154.39858235 au
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<S**2> : 1.0035
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S( 1) --> V( 1) amplitude = 1.0000 alpha
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Excited state 15: excitation energy (eV) = 4.9326
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Total energy for state 15: -154.39840325 au
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<S**2> : 1.0034
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S( 2) --> V( 9) amplitude = 1.0000 alpha
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Excited state 16: excitation energy (eV) = 5.1976
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Total energy for state 16: -154.38866632 au
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|
|
<S**2> : 1.0034
|
||
|
|
S( 1) --> V( 2) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 5.3051
|
||
|
|
Total energy for state 17: -154.38471438 au
|
||
|
|
<S**2> : 1.0034
|
||
|
|
S( 1) --> V( 3) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 5.4090
|
||
|
|
Total energy for state 18: -154.38089535 au
|
||
|
|
<S**2> : 1.0035
|
||
|
|
S( 2) --> V( 10) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 5.4372
|
||
|
|
Total energy for state 19: -154.37986086 au
|
||
|
|
<S**2> : 1.0054
|
||
|
|
D( 12) --> S( 1) amplitude = 1.0000
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 5.5416
|
||
|
|
Total energy for state 20: -154.37602222 au
|
||
|
|
<S**2> : 1.0012
|
||
|
|
S( 2) --> V( 11) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 0.11s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 0.23s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-9.945 -9.945 -9.944 -9.944 -0.803 -0.618 -0.552 -0.469
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.465 -0.355 -0.352 -0.342 -0.283 -0.191 -0.120
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
-0.011 -0.002 0.003 0.015 0.022 0.042 0.054 0.054
|
||
|
|
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
|
||
|
|
0.061 0.077 0.078 0.083 0.089 0.100 0.104 0.104
|
||
|
|
7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.126 0.132 0.147 0.167 0.183 0.184 0.212 0.222
|
||
|
|
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.256 0.259 0.269 0.270 0.290 0.296 0.324 0.327
|
||
|
|
3 B1u 7 B1g 8 B1g 9 B3u 9 B2u 10 Ag 3 B2g 4 B1u
|
||
|
|
0.329 0.332 0.360 0.378 0.404 0.423 0.430 0.447
|
||
|
|
3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
|
||
|
|
0.454 0.455 0.460 0.475 0.489 0.495 0.525 0.530
|
||
|
|
4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
||
|
|
0.568 0.578 0.583 0.584 0.588 0.649 0.671 0.684
|
||
|
|
6 B1u 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g 4 Au 12 B1g
|
||
|
|
0.685 0.699 0.755 0.757 0.800 0.813 0.821 0.866
|
||
|
|
5 B3g 5 Au 13 B1g 14 B3u 6 B3g 6 B2g 14 B2u 14 B1g
|
||
|
|
0.867 0.927 0.928 1.032 1.078 1.094 1.129 1.155
|
||
|
|
15 B2u 15 Ag 15 B3u 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.206 1.233 1.242 1.293 1.317 1.326 1.361 1.396
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.420 1.433 1.473 1.510 1.512 1.525 1.543 1.581
|
||
|
|
7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g
|
||
|
|
1.611 1.653 1.711 1.804 1.807 1.839 1.865 1.889
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
1.900 1.926 2.012 2.031 2.128 2.264 2.338 2.355
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||
|
|
2.357 2.360 2.380 2.522 2.623 3.090 3.177 3.242
|
||
|
|
21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.013
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-9.938 -9.938 -9.938 -9.938 -0.785 -0.599 -0.534 -0.462
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.453 -0.348 -0.342 -0.297 -0.275
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.142 -0.075 -0.010 -0.000 0.004 0.022 0.048 0.055
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au
|
||
|
|
0.057 0.059 0.061 0.078 0.083 0.092 0.093 0.101
|
||
|
|
6 Ag 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u
|
||
|
|
0.105 0.107 0.140 0.140 0.146 0.172 0.184 0.190
|
||
|
|
6 B2u 8 Ag 7 B3u 2 Au 5 B1g 8 B3u 9 Ag 7 B2u
|
||
|
|
0.222 0.229 0.260 0.263 0.272 0.276 0.292 0.296
|
||
|
|
6 B1g 8 B2u 3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag
|
||
|
|
0.328 0.334 0.339 0.343 0.362 0.388 0.408 0.428
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
|
||
|
|
0.438 0.452 0.465 0.470 0.473 0.476 0.497 0.509
|
||
|
|
10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g
|
||
|
|
0.535 0.540 0.578 0.587 0.588 0.591 0.594 0.669
|
||
|
|
12 B2u 5 B1u 14 Ag 13 B3u 11 B1g 13 B2u 6 B1u 5 B2g
|
||
|
|
0.684 0.690 0.702 0.716 0.759 0.766 0.824 0.826
|
||
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
|
||
|
|
0.835 0.872 0.874 0.935 0.937 1.039 1.082 1.106
|
||
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.155 1.181 1.224 1.239 1.246 1.305 1.330 1.333
|
||
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u
|
||
|
|
1.376 1.401 1.444 1.451 1.495 1.524 1.537 1.553
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
||
|
|
1.570 1.605 1.628 1.655 1.722 1.811 1.813 1.850
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
1.871 1.917 1.939 1.944 2.017 2.054 2.142 2.268
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.360 2.361 2.362 2.365 2.396 2.534 2.629 3.106
|
||
|
|
21 B3u 21 B2u 23 Ag 9 Au 22 B2u 22 B3u 21 B1g 22 B1g
|
||
|
|
3.197 3.258 4.031
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.570290 0.558802
|
||
|
|
2 C 0.570290 0.558802
|
||
|
|
3 C 0.570290 0.558802
|
||
|
|
4 C 0.570290 0.558802
|
||
|
|
5 H -0.570290 -0.058802
|
||
|
|
6 H -0.570290 -0.058802
|
||
|
|
7 H -0.570290 -0.058802
|
||
|
|
8 H -0.570290 -0.058802
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.6327 XY -0.0000 YY -23.4198
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.2762
|
||
|
|
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 -141.8843 XXXY -0.0000 XXYY -35.9386
|
||
|
|
XYYY -0.0000 YYYY -123.8514 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.6120 XYZZ 0.0000 YYZZ -31.0842
|
||
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.7242
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:43:262021SunJan2415:43:262021\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: 9.56s(wall), 9.03s(cpu)
|
||
|
|
Sun Jan 24 15:43:26 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|