515 lines
26 KiB
Plaintext
515 lines
26 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_LC-wPBE08_avtz.inp
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qchem CBD_sf_td_LC-wPBE08_avtz.inp_38258.0 /mnt/beegfs/tmpdir/qchem38258/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_LC-wPBE08_avtz.inp_38258.0 /mnt/beegfs/tmpdir/qchem38258/
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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 Tue Mar 23 07:09:26 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem38258//
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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-LC-wPBE08
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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 = LC-wPBE08
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BASIS = aug-cc-pVTZ
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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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$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-pVTZ
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There are 92 shells and 276 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 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.12E-06
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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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Exchange: wPBE + LR-HF Correlation: PBE
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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 -155.8427927328 1.19e-02
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2 -154.5704321996 7.73e-04
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3 -154.5923661875 3.76e-04
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4 -154.5975312095 9.36e-05
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5 -154.5979510043 1.01e-05
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6 -154.5979609820 3.50e-06
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7 -154.5979624200 1.12e-06
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8 -154.5979626115 2.46e-07
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9 -154.5979626240 3.46e-08
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10 -154.5979626096 6.18e-09
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11 -154.5979626177 1.57e-09
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12 -154.5979626094 4.56e-09
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13 -154.5979626027 2.45e-09
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14 -154.5979626008 1.29e-09
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15 -154.5979626144 6.98e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 120.51s wall 120.00s
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<S^2> = 2.007799712
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SCF energy in the final basis set = -154.5979626144
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Total energy in the final basis set = -154.5979626144
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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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NRoots was altered as: 8 --> 10
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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 10 0.005150 0.000844
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2 0 10 0.001645 0.000242
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3 0 10 0.000538 0.000109
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4 1 9 0.000231 0.000049
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5 4 6 0.000080 0.000022
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6 4 6 0.000050 0.000013
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7 4 6 0.000034 0.000011
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8 4 6 0.000019 0.000008
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9 8 2 0.000007 0.000002
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10 10 0 0.000005 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 1.1883
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Total energy for state 1: -154.55429218 au
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<S**2> : 0.0327
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S( 1) --> S( 1) amplitude = -0.6842 alpha
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S( 1) --> V( 10) amplitude = 0.1513 alpha
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S( 2) --> S( 2) amplitude = 0.6842 alpha
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S( 2) --> V( 11) amplitude = 0.1513 alpha
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Excited state 2: excitation energy (eV) = 1.2465
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Total energy for state 2: -154.55215577 au
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<S**2> : 2.0124
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S( 1) --> S( 1) amplitude = 0.6885 alpha
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S( 2) --> S( 2) amplitude = 0.6885 alpha
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Excited state 3: excitation energy (eV) = 1.7489
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Total energy for state 3: -154.53369130 au
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<S**2> : 0.0153
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S( 1) --> S( 2) amplitude = 0.6896 alpha
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S( 2) --> S( 1) amplitude = 0.6896 alpha
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Excited state 4: excitation energy (eV) = 1.8467
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Total energy for state 4: -154.53009647 au
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<S**2> : 0.0118
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S( 1) --> S( 2) amplitude = -0.6899 alpha
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S( 2) --> S( 1) amplitude = 0.6899 alpha
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Excited state 5: excitation energy (eV) = 5.5361
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Total energy for state 5: -154.39451360 au
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<S**2> : 1.0135
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S( 2) --> V( 1) amplitude = 0.9098 alpha
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S( 2) --> V( 16) amplitude = 0.3783 alpha
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Excited state 6: excitation energy (eV) = 5.5361
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Total energy for state 6: -154.39451360 au
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<S**2> : 1.0135
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S( 1) --> V( 1) amplitude = 0.9098 alpha
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S( 1) --> V( 16) amplitude = 0.3783 alpha
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Excited state 7: excitation energy (eV) = 5.8689
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Total energy for state 7: -154.38228441 au
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<S**2> : 1.0191
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S( 1) --> V( 2) amplitude = -0.6104 alpha
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S( 1) --> V( 7) amplitude = -0.2905 alpha
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S( 2) --> V( 3) amplitude = 0.6104 alpha
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S( 2) --> V( 8) amplitude = 0.2905 alpha
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Excited state 8: excitation energy (eV) = 5.9696
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Total energy for state 8: -154.37858266 au
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<S**2> : 1.0128
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S( 1) --> V( 2) amplitude = 0.6240 alpha
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S( 1) --> V( 7) amplitude = 0.2635 alpha
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S( 1) --> V( 14) amplitude = 0.1520 alpha
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S( 2) --> V( 3) amplitude = 0.6240 alpha
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S( 2) --> V( 8) amplitude = 0.2635 alpha
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S( 2) --> V( 15) amplitude = 0.1520 alpha
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Excited state 9: excitation energy (eV) = 6.0318
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Total energy for state 9: -154.37629715 au
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<S**2> : 1.0131
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S( 1) --> V( 3) amplitude = 0.6096 alpha
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S( 1) --> V( 8) amplitude = 0.3133 alpha
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S( 2) --> V( 2) amplitude = -0.6096 alpha
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S( 2) --> V( 7) amplitude = -0.3133 alpha
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Excited state 10: excitation energy (eV) = 6.1328
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Total energy for state 10: -154.37258599 au
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<S**2> : 1.0087
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S( 1) --> V( 3) amplitude = 0.6254 alpha
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S( 1) --> V( 8) amplitude = 0.2860 alpha
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S( 2) --> V( 2) amplitude = 0.6254 alpha
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S( 2) --> V( 7) amplitude = 0.2860 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 453.83s
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System time 0.00s
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Wall time 458.01s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.158 -10.157 -10.157 -10.157 -1.064 -0.814 -0.814 -0.670
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.665 -0.548 -0.532 -0.492 -0.492 -0.304 -0.304
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2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.030 0.036 0.036 0.048 0.092 0.100 0.108 0.109
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4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 Eu
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0.109 0.113 0.113 0.113 0.128 0.137 0.138 0.138
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5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
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0.157 0.164 0.211 0.211 0.240 0.249 0.249 0.262
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.272 0.291 0.301 0.319 0.319 0.324 0.324 0.328
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3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
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0.336 0.353 0.378 0.383 0.383 0.386 0.404 0.404
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1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
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0.425 0.442 0.442 0.462 0.462 0.464 0.475 0.481
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10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 4 B2g 4 A2u
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0.484 0.492 0.497 0.497 0.526 0.547 0.558 0.569
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4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
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0.569 0.583 0.630 0.655 0.655 0.667 0.701 0.706
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5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
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0.712 0.712 0.730 0.730 0.762 0.810 0.824 0.824
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15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
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0.835 0.847 0.881 0.897 0.898 0.900 0.900 0.913
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2 B1u 6 A2u 11 B1g 13 A1g 5 A2g 7 Eg 7 Eg 17 Eu
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0.913 0.947 0.960 0.976 0.985 0.985 1.008 1.008
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17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
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1.020 1.067 1.067 1.076 1.090 1.103 1.103 1.140
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12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 20 Eu
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1.140 1.143 1.152 1.169 1.169 1.210 1.214 1.214
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20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
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1.240 1.240 1.287 1.288 1.324 1.348 1.378 1.378
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21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 22 Eu 22 Eu
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1.381 1.383 1.455 1.455 1.467 1.479 1.498 1.517
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17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
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1.517 1.587 1.628 1.636 1.636 1.641 1.707 1.723
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11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
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1.723 1.752 1.769 1.769 1.782 1.791 1.859 1.877
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25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
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1.877 1.886 1.886 1.899 1.969 1.969 1.970 2.007
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13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 18 B1g
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2.011 2.081 2.112 2.112 2.158 2.158 2.243 2.277
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|
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
|
|
2.288 2.293 2.293 2.468 2.491 2.532 2.573 2.724
|
|
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
|
|
2.724 2.781 2.785 2.930 2.930 2.940 2.954 3.018
|
|
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
|
3.036 3.037 3.054 3.091 3.091 3.175 3.197 3.197
|
|
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
|
3.290 3.290 3.327 3.349 3.360 3.377 3.377 3.384
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
|
|
3.403 3.419 3.419 3.528 3.562 3.562 3.607 3.607
|
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
|
|
3.608 3.648 3.709 3.726 3.729 3.729 3.734 3.734
|
|
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
|
|
3.759 3.811 3.811 3.843 3.899 3.906 3.972 3.979
|
|
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
|
|
3.979 4.026 4.026 4.103 4.103 4.118 4.151 4.152
|
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
|
|
4.265 4.349 4.349 4.367 4.367 4.421 4.433 4.444
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
|
4.545 4.545 4.584 4.645 4.770 4.770 4.790 4.848
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
|
|
4.861 4.863 4.914 4.937 4.937 5.139 5.149 5.259
|
|
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
|
|
5.304 5.304 5.423 5.423 5.550 5.641 5.678 5.678
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
|
5.747 5.976 6.033 6.033 6.211 6.644 6.644 6.877
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
|
7.393 14.222 15.005 16.396 16.396
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.151 -10.150 -10.150 -10.150 -1.040 -0.783 -0.783 -0.661
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.649 -0.520 -0.484 -0.484 -0.433
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
0.023 0.023 0.031 0.036 0.036 0.048 0.095 0.101
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
|
0.110 0.110 0.114 0.123 0.123 0.129 0.130 0.139
|
|
5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 1 B2u 6 Eu
|
|
0.139 0.139 0.164 0.215 0.215 0.235 0.246 0.257
|
|
6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
|
|
0.257 0.267 0.277 0.292 0.304 0.321 0.321 0.332
|
|
8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg
|
|
0.332 0.332 0.352 0.355 0.382 0.393 0.393 0.407
|
|
3 Eg 8 A1g 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
|
|
0.411 0.411 0.427 0.449 0.449 0.473 0.473 0.476
|
|
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g
|
|
0.477 0.490 0.494 0.498 0.501 0.501 0.541 0.548
|
|
4 B2g 4 B2u 4 A2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
|
|
0.566 0.581 0.581 0.587 0.632 0.657 0.657 0.670
|
|
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
|
|
0.704 0.712 0.716 0.716 0.746 0.746 0.769 0.827
|
|
5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
|
|
0.829 0.829 0.860 0.870 0.896 0.901 0.906 0.907
|
|
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 13 A1g 7 Eg
|
|
0.907 0.916 0.916 0.951 0.973 0.989 0.999 0.999
|
|
7 Eg 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
|
|
1.022 1.022 1.028 1.077 1.077 1.079 1.095 1.108
|
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
|
1.114 1.144 1.144 1.144 1.159 1.188 1.188 1.219
|
|
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
|
|
1.226 1.226 1.243 1.243 1.291 1.305 1.330 1.352
|
|
10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
|
|
1.385 1.385 1.389 1.396 1.462 1.462 1.475 1.490
|
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
|
|
1.510 1.545 1.545 1.591 1.646 1.649 1.649 1.654
|
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
|
1.728 1.737 1.737 1.757 1.786 1.786 1.806 1.806
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
|
|
1.875 1.891 1.891 1.898 1.898 1.914 1.978 1.985
|
|
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
|
|
1.985 2.017 2.023 2.091 2.129 2.129 2.164 2.164
|
|
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
|
2.262 2.290 2.302 2.302 2.308 2.493 2.503 2.536
|
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
|
|
2.604 2.740 2.740 2.790 2.797 2.964 2.968 2.968
|
|
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 12 A2u 15 Eg 15 Eg
|
|
2.971 3.038 3.057 3.073 3.081 3.099 3.099 3.189
|
|
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
|
|
3.216 3.216 3.315 3.315 3.337 3.353 3.390 3.393
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g
|
|
3.399 3.399 3.425 3.445 3.445 3.541 3.584 3.584
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
|
3.622 3.623 3.623 3.675 3.738 3.741 3.753 3.753
|
|
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu
|
|
3.754 3.754 3.771 3.825 3.825 3.851 3.913 3.915
|
|
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
|
|
4.000 4.007 4.007 4.029 4.029 4.109 4.109 4.131
|
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
|
4.176 4.186 4.285 4.354 4.354 4.383 4.383 4.433
|
|
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
|
4.447 4.467 4.566 4.566 4.593 4.651 4.777 4.777
|
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
|
4.792 4.854 4.866 4.878 4.937 4.937 4.939 5.154
|
|
15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
|
|
5.155 5.257 5.320 5.320 5.429 5.429 5.552 5.647
|
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
|
5.682 5.682 5.752 5.996 6.041 6.041 6.215 6.649
|
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
|
6.649 6.882 7.398 14.234 15.017 16.407 16.407
|
|
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.487695 0.517208
|
|
2 C -0.487695 0.517208
|
|
3 C -0.487695 0.517208
|
|
4 C -0.487695 0.517208
|
|
5 H 0.487695 -0.017208
|
|
6 H 0.487695 -0.017208
|
|
7 H 0.487695 -0.017208
|
|
8 H 0.487695 -0.017208
|
|
--------------------------------------------------------
|
|
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 -21.3161 XY -0.0000 YY -21.3161
|
|
XZ 0.0000 YZ 0.0000 ZZ -26.9128
|
|
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 -106.3870 XXXY -0.0000 XXYY -45.1559
|
|
XYYY -0.0000 YYYY -106.3870 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -29.7931 XYZZ -0.0000 YYZZ -29.7931
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.7185
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar2307:19:062021TueMar2307:19:062021\0\\#,ProcedureUnspecified,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\\\@
|
|
|
|
Total job time: 579.91s(wall), 575.24s(cpu)
|
|
Tue Mar 23 07:19:06 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
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