516 lines
26 KiB
Plaintext
516 lines
26 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M11_avtz.inp
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qchem CBD_sf_td_M11_avtz.inp_33648.0 /mnt/beegfs/tmpdir/qchem33648/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avtz.inp_33648.0 /mnt/beegfs/tmpdir/qchem33648/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Mon Mar 22 16:58:29 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem33648//
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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-M11
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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 = M11
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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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
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Correlation: 1.0000 M11
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Using SG-3 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 -155.8688460900 1.22e-02
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2 -154.5895615737 9.54e-04
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3 -154.6132895780 5.47e-04
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4 -154.6238054055 1.06e-04
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5 -154.6242963154 9.20e-06
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6 -154.6243030551 2.24e-06
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7 -154.6243034355 5.54e-07
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8 -154.6243034804 1.13e-07
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9 -154.6243034883 2.19e-08
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10 -154.6243034940 3.96e-09
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11 -154.6243034740 2.68e-09
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12 -154.6243034899 1.54e-09
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13 -154.6243034743 8.84e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 270.54s wall 271.00s
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<S^2> = 2.004795554
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SCF energy in the final basis set = -154.6243034743
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Total energy in the final basis set = -154.6243034743
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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 0.005722 0.001089
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2 0 10 0.001520 0.000229
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3 0 10 0.000359 0.000049
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4 0 10 0.000111 0.000024
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5 4 6 0.000033 0.000008
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6 6 4 0.000017 0.000004
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7 6 4 0.000009 0.000001
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8 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) = -0.0970
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Total energy for state 1: -154.62786976 au
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<S**2> : 0.0428
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S( 1) --> V( 2) amplitude = 0.6169 alpha
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S( 1) --> V( 7) amplitude = -0.3238 alpha
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S( 2) --> V( 3) amplitude = -0.6169 alpha
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S( 2) --> V( 8) amplitude = 0.3238 alpha
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Excited state 2: excitation energy (eV) = -0.0157
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Total energy for state 2: -154.62488107 au
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<S**2> : 2.0117
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S( 1) --> V( 2) amplitude = 0.6238 alpha
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S( 1) --> V( 7) amplitude = -0.3243 alpha
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S( 2) --> V( 3) amplitude = 0.6238 alpha
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S( 2) --> V( 8) amplitude = -0.3243 alpha
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Excited state 3: excitation energy (eV) = 1.0908
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Total energy for state 3: -154.58421914 au
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<S**2> : 0.0169
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S( 1) --> V( 3) amplitude = 0.6401 alpha
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S( 1) --> V( 8) amplitude = -0.2951 alpha
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S( 2) --> V( 2) amplitude = 0.6401 alpha
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S( 2) --> V( 7) amplitude = -0.2951 alpha
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Excited state 4: excitation energy (eV) = 1.2617
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Total energy for state 4: -154.57793656 au
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<S**2> : 0.0138
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S( 1) --> V( 3) amplitude = -0.6419 alpha
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S( 1) --> V( 8) amplitude = 0.2925 alpha
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S( 2) --> V( 2) amplitude = 0.6419 alpha
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S( 2) --> V( 7) amplitude = -0.2925 alpha
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Excited state 5: excitation energy (eV) = 3.5146
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Total energy for state 5: -154.49514284 au
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<S**2> : 1.0090
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S( 2) --> S( 1) amplitude = 0.9538 alpha
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S( 2) --> V( 16) amplitude = -0.2438 alpha
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Excited state 6: excitation energy (eV) = 3.5146
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Total energy for state 6: -154.49514284 au
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<S**2> : 1.0090
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S( 1) --> S( 1) amplitude = 0.9538 alpha
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S( 1) --> V( 16) amplitude = -0.2438 alpha
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Excited state 7: excitation energy (eV) = 3.9079
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Total energy for state 7: -154.48069070 au
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<S**2> : 1.0142
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S( 1) --> S( 2) amplitude = 0.6655 alpha
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S( 1) --> V( 13) amplitude = 0.1503 alpha
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S( 2) --> V( 1) amplitude = 0.6655 alpha
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S( 2) --> V( 14) amplitude = -0.1503 alpha
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Excited state 8: excitation energy (eV) = 3.9903
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Total energy for state 8: -154.47766138 au
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<S**2> : 1.0086
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S( 1) --> S( 2) amplitude = 0.6714 alpha
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S( 1) --> V( 13) amplitude = 0.1542 alpha
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S( 2) --> V( 1) amplitude = -0.6714 alpha
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S( 2) --> V( 14) amplitude = 0.1542 alpha
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Excited state 9: excitation energy (eV) = 4.0626
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Total energy for state 9: -154.47500680 au
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<S**2> : 1.0087
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S( 1) --> V( 1) amplitude = 0.6667 alpha
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S( 1) --> V( 12) amplitude = -0.1775 alpha
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S( 2) --> S( 2) amplitude = 0.6667 alpha
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S( 2) --> V( 11) amplitude = 0.1775 alpha
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Excited state 10: excitation energy (eV) = 4.1415
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Total energy for state 10: -154.47210455 au
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<S**2> : 1.0053
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S( 1) --> V( 1) amplitude = -0.6730 alpha
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S( 1) --> V( 12) amplitude = 0.1556 alpha
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S( 2) --> S( 2) amplitude = 0.6730 alpha
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S( 2) --> V( 11) amplitude = 0.1556 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 751.10s
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System time 0.00s
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Wall time 754.40s
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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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-10.447 -10.447 -10.447 -10.446 -1.036 -0.785 -0.785 -0.652
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.644 -0.515 -0.511 -0.472 -0.472 -0.280 -0.280
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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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-0.001 0.007 0.007 0.023 0.057 0.061 0.075 0.076
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4 A1g 4 Eu 4 Eu 3 B1g 2 B2g 2 A2u 5 A1g 5 Eu
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0.076 0.078 0.078 0.086 0.103 0.104 0.104 0.118
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5 Eu 2 Eg 2 Eg 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
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0.123 0.140 0.179 0.179 0.213 0.227 0.227 0.241
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1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
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0.242 0.258 0.262 0.283 0.287 0.287 0.291 0.291
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5 B1g 6 B1g 3 B2g 8 A1g 3 Eg 3 Eg 9 Eu 9 Eu
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0.318 0.320 0.344 0.350 0.350 0.351 0.351 0.353
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1 B1u 2 A2g 9 A1g 10 Eu 10 Eu 4 Eg 4 Eg 3 B2u
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0.389 0.392 0.392 0.416 0.421 0.421 0.421 0.431
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10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 7 B1g 4 B2u
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0.446 0.450 0.450 0.451 0.488 0.493 0.509 0.526
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3 A2g 13 Eu 13 Eu 4 A2u 5 A2u 1 A1u 8 B1g 5 Eg
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0.526 0.528 0.568 0.600 0.600 0.623 0.633 0.643
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5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
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0.659 0.659 0.679 0.679 0.720 0.750 0.771 0.771
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15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
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0.801 0.802 0.833 0.840 0.841 0.845 0.845 0.855
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2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 7 Eg 7 Eg 17 Eu
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0.855 0.898 0.915 0.930 0.930 0.930 0.943 0.943
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17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
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0.950 1.006 1.006 1.024 1.030 1.033 1.038 1.074
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12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 6 B2u 20 Eu
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1.074 1.083 1.085 1.121 1.121 1.153 1.154 1.154
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20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
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1.162 1.162 1.202 1.240 1.266 1.270 1.320 1.320
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21 Eu 21 Eu 6 A2g 8 A2u 15 B1g 16 A1g 22 Eu 22 Eu
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1.320 1.322 1.392 1.392 1.395 1.403 1.441 1.444
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7 B2u 17 A1g 23 Eu 23 Eu 3 A1u 8 B2g 9 A2u 11 Eg
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1.444 1.514 1.564 1.564 1.573 1.574 1.625 1.651
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11 Eg 7 A2g 24 Eu 24 Eu 18 A1g 4 B1u 8 B2u 25 Eu
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1.651 1.683 1.704 1.704 1.708 1.711 1.780 1.808
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25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 17 B1g
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1.812 1.812 1.815 1.815 1.879 1.879 1.911 1.922
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26 Eu 26 Eu 13 Eg 13 Eg 27 Eu 27 Eu 18 B1g 19 A1g
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1.922 2.030 2.033 2.033 2.084 2.084 2.167 2.198
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|
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 9 A2g
|
|
2.211 2.226 2.226 2.392 2.392 2.429 2.509 2.651
|
|
4 A1u 29 Eu 29 Eu 19 B1g 20 A1g 10 A2g 11 A2u 30 Eu
|
|
2.651 2.689 2.704 2.874 2.874 2.883 2.903 2.961
|
|
30 Eu 20 B1g 21 A1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
|
2.977 2.992 2.993 3.065 3.065 3.110 3.148 3.148
|
|
5 B1u 13 A2u 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
|
3.215 3.215 3.271 3.323 3.331 3.345 3.345 3.360
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 6 B1u 17 Eg
|
|
3.360 3.369 3.369 3.511 3.511 3.513 3.534 3.539
|
|
17 Eg 33 Eu 33 Eu 18 Eg 18 Eg 11 A2g 24 A1g 34 Eu
|
|
3.539 3.597 3.652 3.652 3.670 3.673 3.673 3.676
|
|
34 Eu 22 B1g 19 Eg 19 Eg 12 B2u 35 Eu 35 Eu 25 A1g
|
|
3.706 3.742 3.742 3.809 3.843 3.890 3.890 3.912
|
|
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 20 Eg 20 Eg 14 B2g
|
|
3.914 3.979 3.979 4.038 4.038 4.041 4.045 4.077
|
|
12 A2g 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
|
|
4.193 4.297 4.297 4.300 4.300 4.347 4.354 4.398
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
|
4.460 4.460 4.490 4.605 4.718 4.718 4.740 4.777
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
|
|
4.793 4.801 4.813 4.884 4.884 5.072 5.093 5.204
|
|
16 A2u 15 B2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
|
|
5.215 5.215 5.350 5.350 5.480 5.567 5.628 5.628
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
|
5.766 5.877 5.936 5.936 6.137 6.654 6.654 6.769
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
|
7.433 14.173 14.974 16.345 16.345
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.438 -10.437 -10.437 -10.437 -1.012 -0.754 -0.754 -0.640
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.625 -0.494 -0.457 -0.457 -0.426
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
-0.022 -0.010 -0.010 -0.004 -0.004 0.012 0.024 0.036
|
|
4 A1g 4 Eu 4 Eu 1 Eg 1 Eg 3 B1g 2 A2u 2 B2g
|
|
0.053 0.053 0.055 0.058 0.063 0.063 0.094 0.094
|
|
2 Eg 2 Eg 5 A1g 1 B2u 5 Eu 5 Eu 6 Eu 6 Eu
|
|
0.096 0.101 0.111 0.143 0.143 0.204 0.207 0.214
|
|
4 B1g 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 5 B1g
|
|
0.222 0.222 0.225 0.244 0.253 0.270 0.270 0.282
|
|
8 Eu 8 Eu 3 A2u 6 B1g 3 B2g 3 Eg 3 Eg 8 A1g
|
|
0.285 0.285 0.309 0.315 0.333 0.333 0.339 0.346
|
|
9 Eu 9 Eu 1 B1u 2 A2g 4 Eg 4 Eg 9 A1g 10 Eu
|
|
0.346 0.348 0.379 0.387 0.387 0.402 0.410 0.414
|
|
10 Eu 3 B2u 10 A1g 11 Eu 11 Eu 4 B2u 4 B2g 12 Eu
|
|
0.414 0.421 0.440 0.440 0.442 0.452 0.464 0.496
|
|
12 Eu 7 B1g 13 Eu 13 Eu 3 A2g 4 A2u 1 A1u 8 B1g
|
|
0.498 0.518 0.521 0.521 0.540 0.588 0.588 0.621
|
|
5 A2u 9 B1g 5 Eg 5 Eg 4 A2g 14 Eu 14 Eu 11 A1g
|
|
0.622 0.628 0.644 0.644 0.682 0.682 0.712 0.755
|
|
10 B1g 5 B2g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
|
|
0.761 0.761 0.805 0.818 0.825 0.830 0.839 0.839
|
|
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
|
|
0.846 0.850 0.850 0.893 0.924 0.930 0.930 0.937
|
|
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u
|
|
0.946 0.946 0.947 1.011 1.011 1.024 1.028 1.032
|
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
|
1.047 1.067 1.067 1.078 1.081 1.131 1.131 1.141
|
|
6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 14 B1g
|
|
1.157 1.157 1.164 1.164 1.198 1.252 1.259 1.268
|
|
21 Eu 21 Eu 10 Eg 10 Eg 6 A2g 8 A2u 15 B1g 16 A1g
|
|
1.318 1.318 1.324 1.326 1.389 1.389 1.401 1.405
|
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g
|
|
1.451 1.473 1.473 1.502 1.576 1.576 1.580 1.595
|
|
9 A2u 11 Eg 11 Eg 7 A2g 24 Eu 24 Eu 18 A1g 4 B1u
|
|
1.646 1.663 1.663 1.682 1.718 1.718 1.724 1.742
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
|
|
1.787 1.806 1.806 1.809 1.840 1.840 1.886 1.886
|
|
16 B1g 26 Eu 26 Eu 17 B1g 13 Eg 13 Eg 27 Eu 27 Eu
|
|
1.900 1.913 1.932 2.034 2.050 2.050 2.076 2.076
|
|
19 A1g 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
|
2.190 2.194 2.229 2.229 2.252 2.407 2.409 2.411
|
|
9 A2g 10 B2u 29 Eu 29 Eu 4 A1u 19 B1g 20 A1g 10 A2g
|
|
2.568 2.655 2.655 2.696 2.710 2.909 2.917 2.942
|
|
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg
|
|
2.942 2.978 2.991 2.995 3.038 3.038 3.040 3.106
|
|
15 Eg 5 B1u 11 B2g 13 A2u 31 Eu 31 Eu 11 B2u 12 B2g
|
|
3.165 3.165 3.226 3.226 3.253 3.260 3.338 3.345
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
|
|
3.353 3.353 3.355 3.375 3.375 3.473 3.527 3.527
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
|
3.529 3.539 3.539 3.615 3.671 3.680 3.680 3.683
|
|
24 A1g 34 Eu 34 Eu 22 B1g 25 A1g 35 Eu 35 Eu 19 Eg
|
|
3.683 3.697 3.699 3.749 3.749 3.792 3.844 3.853
|
|
19 Eg 12 B2u 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
|
|
3.920 3.920 3.933 3.933 3.954 4.013 4.013 4.044
|
|
20 Eg 20 Eg 37 Eu 37 Eu 12 A2g 38 Eu 38 Eu 7 B1u
|
|
4.082 4.095 4.231 4.264 4.264 4.297 4.297 4.328
|
|
6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
|
4.350 4.411 4.482 4.482 4.487 4.583 4.704 4.704
|
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
|
4.705 4.717 4.773 4.787 4.839 4.839 4.850 5.029
|
|
15 B2g 26 B1g 16 A2u 15 B2u 41 Eu 41 Eu 7 A1u 27 B1g
|
|
5.054 5.159 5.210 5.210 5.289 5.289 5.411 5.475
|
|
28 A1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
|
5.555 5.555 5.579 5.861 5.861 5.895 6.021 6.479
|
|
43 Eu 43 Eu 29 A1g 44 Eu 44 Eu 16 B2u 28 B1g 45 Eu
|
|
6.479 6.675 7.313 14.158 14.938 16.322 16.322
|
|
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 0.280023 0.579729
|
|
2 C 0.280023 0.579729
|
|
3 C 0.280023 0.579729
|
|
4 C 0.280023 0.579729
|
|
5 H -0.280023 -0.079729
|
|
6 H -0.280023 -0.079729
|
|
7 H -0.280023 -0.079729
|
|
8 H -0.280023 -0.079729
|
|
--------------------------------------------------------
|
|
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 -21.4480 XY -0.0000 YY -21.4480
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.2065
|
|
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 -107.4451 XXXY 0.0000 XXYY -45.6949
|
|
XYYY -0.0000 YYYY -107.4451 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -30.3959 XYZZ -0.0000 YYZZ -30.3959
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.8254
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2217:15:362021MonMar2217:15:362021\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: 1026.75s(wall), 1022.52s(cpu)
|
|
Mon Mar 22 17:15:36 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
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