469 lines
22 KiB
Plaintext
469 lines
22 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_cis_avdz.inp
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qchem AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/
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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 Fri Mar 19 12:03:20 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem9358//
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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-CIS
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 10
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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 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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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 = 1.01E-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 = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Hartree-Fock
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.1837102405 2.76e-02
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2 -153.6253389510 1.86e-03
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3 -153.6672710113 4.83e-04
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4 -153.6707407395 1.39e-04
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5 -153.6709495451 4.22e-05
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6 -153.6709880136 1.91e-05
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7 -153.6709992279 5.81e-06
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8 -153.6710003747 9.87e-07
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9 -153.6710004063 1.90e-07
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10 -153.6710004044 3.37e-08
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11 -153.6710004050 7.09e-09
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12 -153.6710004067 1.32e-09
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13 -153.6710004048 2.90e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 4.41s wall 5.00s
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<S^2> = 2.017345498
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SCF energy in the final basis set = -153.6710004048
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Total energy in the final basis set = -153.6710004048
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Spin-flip UCIS calculation will be performed
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CIS energy converged when residual is below 10e- 6
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NRoots was altered as: 10 --> 12
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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 12 0.012733 0.002633
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2 0 12 0.004734 0.000799
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3 0 12 0.001705 0.000268
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4 0 12 0.001157 0.000398
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5 1 11 0.000432 0.000155
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6 4 8 0.000256 0.000103
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7 4 8 0.000205 0.000089
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8 7 5 0.000060 0.000024
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9 9 3 0.000020 0.000006
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10 10 2 0.000010 0.000002
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11 12 0 0.000007 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS 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) = -0.1342
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Total energy for state 1: -153.67593114 au
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<S**2> : 0.1114
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D( 10) --> V( 21) amplitude = -0.1652
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S( 1) --> V( 3) amplitude = 0.5918 alpha
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S( 1) --> V( 15) amplitude = -0.3412 alpha
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S( 2) --> V( 4) amplitude = 0.5918 alpha
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S( 2) --> V( 16) amplitude = 0.3412 alpha
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Excited state 2: excitation energy (eV) = 0.1837
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Total energy for state 2: -153.66424970 au
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<S**2> : 2.0490
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S( 1) --> V( 3) amplitude = -0.6091 alpha
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S( 1) --> V( 15) amplitude = 0.3426 alpha
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S( 2) --> V( 4) amplitude = 0.6091 alpha
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S( 2) --> V( 16) amplitude = 0.3426 alpha
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Excited state 3: excitation energy (eV) = 2.4587
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Total energy for state 3: -153.58064361 au
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<S**2> : 0.0475
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S( 1) --> V( 4) amplitude = 0.6428 alpha
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S( 1) --> V( 16) amplitude = 0.2831 alpha
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S( 2) --> V( 3) amplitude = -0.6428 alpha
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S( 2) --> V( 15) amplitude = 0.2831 alpha
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Excited state 4: excitation energy (eV) = 2.9182
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Total energy for state 4: -153.56375991 au
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<S**2> : 0.0373
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S( 1) --> V( 4) amplitude = 0.6490 alpha
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S( 1) --> V( 16) amplitude = 0.2751 alpha
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S( 2) --> V( 3) amplitude = 0.6490 alpha
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S( 2) --> V( 15) amplitude = -0.2751 alpha
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Excited state 5: excitation energy (eV) = 5.1316
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Total energy for state 5: -153.48241634 au
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<S**2> : 1.0251
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S( 2) --> S( 1) amplitude = 0.9179 alpha
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S( 2) --> V( 14) amplitude = 0.3373 alpha
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Excited state 6: excitation energy (eV) = 5.1316
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Total energy for state 6: -153.48241634 au
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<S**2> : 1.0251
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S( 1) --> S( 1) amplitude = 0.9179 alpha
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S( 1) --> V( 14) amplitude = 0.3373 alpha
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Excited state 7: excitation energy (eV) = 5.4532
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Total energy for state 7: -153.47059755 au
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<S**2> : 1.0312
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S( 1) --> S( 2) amplitude = -0.6253 alpha
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S( 1) --> V( 7) amplitude = -0.2372 alpha
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S( 1) --> V( 12) amplitude = -0.1778 alpha
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S( 2) --> V( 1) amplitude = 0.6253 alpha
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S( 2) --> V( 8) amplitude = -0.2372 alpha
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S( 2) --> V( 13) amplitude = 0.1778 alpha
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Excited state 8: excitation energy (eV) = 5.5638
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Total energy for state 8: -153.46653429 au
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<S**2> : 1.0255
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S( 1) --> S( 2) amplitude = 0.6359 alpha
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S( 1) --> V( 7) amplitude = 0.2054 alpha
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S( 1) --> V( 12) amplitude = 0.1892 alpha
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S( 2) --> V( 1) amplitude = 0.6359 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = -0.2054 alpha
|
||
|
|
S( 2) --> V( 13) amplitude = 0.1892 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 5.7295
|
||
|
|
Total energy for state 9: -153.46044336 au
|
||
|
|
<S**2> : 1.0226
|
||
|
|
S( 1) --> V( 1) amplitude = 0.6332 alpha
|
||
|
|
S( 1) --> V( 8) amplitude = -0.2698 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = -0.6332 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = -0.2698 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 5.8331
|
||
|
|
Total energy for state 10: -153.45663832 au
|
||
|
|
<S**2> : 1.0196
|
||
|
|
S( 1) --> V( 1) amplitude = 0.6452 alpha
|
||
|
|
S( 1) --> V( 8) amplitude = -0.2372 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = 0.6452 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.2372 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 6.3504
|
||
|
|
Total energy for state 11: -153.43762579 au
|
||
|
|
<S**2> : 1.0273
|
||
|
|
S( 2) --> V( 2) amplitude = 0.6729 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.5949 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = 0.3031 alpha
|
||
|
|
S( 2) --> V( 14) amplitude = -0.1726 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = 0.1662 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 6.3504
|
||
|
|
Total energy for state 12: -153.43762579 au
|
||
|
|
<S**2> : 1.0273
|
||
|
|
S( 1) --> V( 2) amplitude = 0.6729 alpha
|
||
|
|
S( 1) --> V( 9) amplitude = -0.5949 alpha
|
||
|
|
S( 1) --> V( 11) amplitude = 0.3031 alpha
|
||
|
|
S( 1) --> V( 14) amplitude = 0.1726 alpha
|
||
|
|
S( 1) --> V( 20) amplitude = -0.1662 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 25.84s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 40.34s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
|
||
|
|
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
|
||
|
|
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
|
||
|
|
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu
|
||
|
|
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
|
||
|
|
1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
|
||
|
|
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
|
||
|
|
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
||
|
|
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
|
||
|
|
6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g 3 Eg 3 Eg
|
||
|
|
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
|
||
|
|
8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
|
||
|
|
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
|
||
|
|
4 Eg 4 Eg 10 A1g 3 A2g 12 Eu 12 Eu 7 B1g 4 A2u
|
||
|
|
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
|
||
|
|
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u 9 B1g 5 Eg
|
||
|
|
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
|
||
|
|
5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 15 Eu
|
||
|
|
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
|
||
|
|
15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
|
||
|
|
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
|
||
|
|
6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g
|
||
|
|
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
|
||
|
|
5 A2g 7 Eg 7 Eg 12 B1g 18 Eu 18 Eu 8 Eg 8 Eg
|
||
|
|
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
|
||
|
|
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
|
||
|
|
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
|
||
|
|
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
|
||
|
|
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
|
||
|
|
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
|
||
|
|
4.440
|
||
|
|
16 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.690 -0.536 -0.507 -0.507 -0.385
|
||
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
|
||
|
|
4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g
|
||
|
|
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
|
||
|
|
5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
|
||
|
|
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
|
||
|
|
2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 2 B2u 5 B1g
|
||
|
|
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
|
||
|
|
8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g
|
||
|
|
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
|
||
|
|
3 Eg 3 Eg 8 A1g 1 B1u 9 A1g 3 B2u 10 Eu 10 Eu
|
||
|
|
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
|
||
|
|
11 Eu 11 Eu 10 A1g 3 A2g 4 Eg 4 Eg 12 Eu 12 Eu
|
||
|
|
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
|
||
|
|
7 B1g 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 1 A1u 9 B1g
|
||
|
|
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
|
||
|
|
5 Eg 5 Eg 5 A2u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
|
||
|
|
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
|
||
|
|
6 Eg 15 Eu 15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g
|
||
|
|
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
|
||
|
|
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
|
||
|
|
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
|
||
|
|
17 Eu 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu
|
||
|
|
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
|
||
|
|
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
|
||
|
|
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
|
||
|
|
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
|
||
|
|
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
|
||
|
|
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
|
||
|
|
3.681 3.681 4.449
|
||
|
|
23 Eu 23 Eu 16 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.206717 0.581046
|
||
|
|
2 C 0.206717 0.581046
|
||
|
|
3 C 0.206717 0.581046
|
||
|
|
4 C 0.206717 0.581046
|
||
|
|
5 H -0.206717 -0.081046
|
||
|
|
6 H -0.206717 -0.081046
|
||
|
|
7 H -0.206717 -0.081046
|
||
|
|
8 H -0.206717 -0.081046
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.7353 XY -0.0000 YY -21.7353
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.9234
|
||
|
|
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 -108.7160 XXXY -0.0000 XXYY -45.7452
|
||
|
|
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:04:082021FriMar1912:04:082021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@
|
||
|
|
|
||
|
|
Total job time: 47.76s(wall), 30.43s(cpu)
|
||
|
|
Fri Mar 19 12:04:08 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|