609 lines
28 KiB
Plaintext
609 lines
28 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_lc_wpbe08.inp
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qchem cbutadiene_square_sf_lc_wpbe08.inp_3585.0 /mnt/beegfs/tmpdir/qchem3585/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_lc_wpbe08.inp_3585.0 /mnt/beegfs/tmpdir/qchem3585/
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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 Feb 26 13:28:00 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem3585//
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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
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C 1 cc
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C 2 cc 1 ccc
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C 3 cc 2 ccc 1 dihc
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H 1 hc 2 hcc 3 dihh
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H 2 hc 3 hcc 4 dihh
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H 3 hc 4 hcc 1 dihh
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H 4 hc 1 hcc 2 dihh
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cc 1.439000
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ccc 90.000
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ccc 90.000
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dihc 0.000
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hc 1.073000
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hcc 135.000
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dihh 180.000
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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 = CC-PVTZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 500
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MAX_CIS_CYCLES = 500
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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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 1.0175266581 -0.0000000000 -0.0000000000
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2 C -0.0000000000 1.0175266581 0.0000000000
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3 C -1.0175266581 0.0000000000 0.0000000000
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4 C -0.0000000000 -1.0175266581 -0.0000000000
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5 H 2.0905266581 -0.0000000000 -0.0000000000
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6 H -0.0000000000 2.0905266581 -0.0000000000
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7 H -2.0905266581 -0.0000000000 0.0000000000
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8 H 0.0000000000 -2.0905266581 -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 = 99.49319151 hartrees
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There are 15 alpha and 13 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is cc-pVTZ
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There are 64 shells and 200 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) 1.439000
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C ( 3) 2.035053 1.439000
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C ( 4) 1.439000 2.035053 1.439000
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H ( 5) 1.073000 2.325008 3.108053 2.325008
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H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
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H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
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H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
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H ( 7)
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H ( 8) 2.956451
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A cutoff of 1.0D-12 yielded 2054 shell pairs
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There are 20304 function pairs
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Smallest overlap matrix eigenvalue = 3.56E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
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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 10.376820 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 -39.3629326309 2.18e-02
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2 857.7975281419 3.97e+00
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3 857.4261824778 3.96e+00
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4 859.4690589226 3.96e+00
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5 862.9048889163 3.97e+00
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6 862.3476371273 3.97e+00
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7 864.5933918906 3.97e+00
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8 867.1755655736 3.97e+00
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9 866.9466222347 3.97e+00
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10 865.3055656534 3.97e+00
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11 864.1472390005 3.97e+00
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12 865.2098780340 3.97e+00
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13 866.9437755509 3.98e+00
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14 869.0043905313 3.98e+00
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15 870.0180898239 3.98e+00
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16 867.8300455652 3.98e+00
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17 -2871.4348168615 6.72e+00
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18 139.4931432754 2.37e-01
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19 1140.8135172823 1.80e+01
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20 -4272.6921278936 4.06e+00
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21 -234.2253543780 1.78e-01
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22 -238.0941859859 1.13e-01
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23 633.8140344816 2.84e+00
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24 631.7934502009 3.06e+00
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25 511.4621345985 2.41e+00
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26 -3346.6800350882 3.16e+00
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27 -19708.4282315473 1.95e+01
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28 -16778.1207324138 1.75e+01
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29 -11246.1813615346 1.21e+01
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30 696.0757298323 9.28e-01
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31 1042.6527806698 1.30e+00
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32 -541775.8929726463 5.44e+02
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33 446.0749005527 4.30e-01
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34 -96.5759056127 1.94e-01
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35 137.4052613017 3.97e-01
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36 -226406.8380196340 2.73e+02
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37 131.5479193998 2.96e-01
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38 -111.6549937198 5.86e-02
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39 -89.4047306080 8.17e-02
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40 -87.8255634663 8.16e-02
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41 -96.0566495832 7.31e-02
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42 -179.1362869447 5.03e-02
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43 -155.3758346885 5.26e-02
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44 -129.9203964591 5.38e-02
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45 25.3304386634 2.57e-01
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46 -124.3682826507 5.32e-02
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47 -8734.1993446014 5.62e+00
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48 -428.3281427756 8.78e-01
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49 -131.6243173562 4.66e-02
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50 -127.1384725109 4.92e-02
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51 -127.6943854353 4.70e-02
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52 -130.5253709336 4.19e-02
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53 -129.9128762030 4.14e-02
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54 -129.9697098137 4.21e-02
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55 -129.6287105578 4.28e-02
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56 -129.3038710940 4.39e-02
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57 -129.5557712540 4.35e-02
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58 -126.4654358153 4.76e-02
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59 -126.8924621737 4.68e-02
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60 -130.5347775833 4.06e-02
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61 -129.1566822666 4.14e-02
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62 -128.3937750108 4.21e-02
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63 -129.3561167097 4.29e-02
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64 -135.2788215853 2.54e-02
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65 -135.9479085540 2.59e-02
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66 -139.8779810872 2.29e-02
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67 -139.6200514811 2.51e-02
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68 -140.4127656300 2.17e-02
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69 -137.4578701340 2.40e-02
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70 -149.5272056494 1.32e-02
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71 -154.2942808408 3.59e-03
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72 -154.5714660198 1.18e-03
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73 -154.5983951010 1.79e-04
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74 -154.5993119681 4.89e-05
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75 -154.5994281938 1.54e-05
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76 -154.5994420320 3.86e-06
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77 -154.5994430681 9.15e-07
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78 -154.5994431308 1.06e-07
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79 -154.5994431323 1.63e-08
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80 -154.5994431319 2.63e-09
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81 -154.5994431319 4.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 178.04s wall 182.00s
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<S^2> = 2.007225248
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SCF energy in the final basis set = -154.5994431319
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Total energy in the final basis set = -154.5994431319
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.014983 0.000910
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2 0 20 0.004321 0.000667
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3 0 20 0.001656 0.000313
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4 2 18 0.000414 0.000049
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5 6 14 0.000106 0.000013
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6 10 10 0.000021 0.000002
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7 20 0 0.000008 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) = 1.1943
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Total energy for state 1: -154.55555269 au
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<S**2> : 0.0314
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S( 1) --> S( 1) amplitude = 0.7007 alpha
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S( 2) --> S( 2) amplitude = 0.7007 alpha
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Excited state 2: excitation energy (eV) = 1.2560
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Total energy for state 2: -154.55328552 au
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<S**2> : 2.0118
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S( 1) --> S( 1) amplitude = 0.7046 alpha
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S( 2) --> S( 2) amplitude = -0.7046 alpha
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Excited state 3: excitation energy (eV) = 1.7647
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Total energy for state 3: -154.53459049 au
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<S**2> : 0.0122
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S( 1) --> S( 2) amplitude = 0.7046 alpha
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S( 2) --> S( 1) amplitude = -0.7046 alpha
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Excited state 4: excitation energy (eV) = 1.8577
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Total energy for state 4: -154.53117300 au
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<S**2> : 0.0098
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S( 1) --> S( 2) amplitude = 0.7049 alpha
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S( 2) --> S( 1) amplitude = 0.7049 alpha
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Excited state 5: excitation energy (eV) = 6.4010
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Total energy for state 5: -154.36421125 au
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<S**2> : 1.0193
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D( 12) --> S( 1) amplitude = 0.7003
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D( 13) --> S( 2) amplitude = 0.7003
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Excited state 6: excitation energy (eV) = 6.4311
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Total energy for state 6: -154.36310343 au
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<S**2> : 1.0198
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D( 12) --> S( 1) amplitude = -0.7001
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D( 13) --> S( 2) amplitude = 0.7001
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Excited state 7: excitation energy (eV) = 6.7244
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Total energy for state 7: -154.35232651 au
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<S**2> : 1.0072
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D( 10) --> S( 1) amplitude = 0.6168
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S( 1) --> V( 5) amplitude = 0.7751 alpha
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Excited state 8: excitation energy (eV) = 6.7244
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Total energy for state 8: -154.35232651 au
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<S**2> : 1.0072
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D( 10) --> S( 2) amplitude = 0.6168
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S( 2) --> V( 5) amplitude = 0.7751 alpha
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Excited state 9: excitation energy (eV) = 6.7873
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Total energy for state 9: -154.35001442 au
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<S**2> : 1.0277
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D( 12) --> S( 2) amplitude = 0.6928
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D( 13) --> S( 1) amplitude = -0.6928
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Excited state 10: excitation energy (eV) = 6.8606
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Total energy for state 10: -154.34731921 au
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<S**2> : 1.0100
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D( 12) --> S( 2) amplitude = 0.6999
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D( 13) --> S( 1) amplitude = 0.6999
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Excited state 11: excitation energy (eV) = 7.1713
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Total energy for state 11: -154.33590127 au
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<S**2> : 1.0208
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S( 2) --> V( 1) amplitude = 0.9378 alpha
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S( 2) --> V( 4) amplitude = 0.2762 alpha
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Excited state 12: excitation energy (eV) = 7.1713
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Total energy for state 12: -154.33590127 au
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<S**2> : 1.0208
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S( 1) --> V( 1) amplitude = 0.9378 alpha
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S( 1) --> V( 4) amplitude = -0.2762 alpha
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Excited state 13: excitation energy (eV) = 7.3598
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Total energy for state 13: -154.32897593 au
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<S**2> : 1.0257
|
|
D( 11) --> S( 2) amplitude = 0.9863
|
|
|
|
Excited state 14: excitation energy (eV) = 7.3598
|
|
Total energy for state 14: -154.32897593 au
|
|
<S**2> : 1.0257
|
|
D( 11) --> S( 1) amplitude = 0.9863
|
|
|
|
Excited state 15: excitation energy (eV) = 7.4124
|
|
Total energy for state 15: -154.32704392 au
|
|
<S**2> : 1.0263
|
|
S( 1) --> V( 2) amplitude = -0.6786 alpha
|
|
S( 1) --> V( 6) amplitude = -0.1529 alpha
|
|
S( 2) --> V( 3) amplitude = 0.6786 alpha
|
|
S( 2) --> V( 7) amplitude = 0.1529 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 7.5092
|
|
Total energy for state 16: -154.32348497 au
|
|
<S**2> : 1.0212
|
|
S( 1) --> V( 2) amplitude = 0.6833 alpha
|
|
S( 2) --> V( 3) amplitude = 0.6833 alpha
|
|
|
|
Excited state 17: excitation energy (eV) = 7.6690
|
|
Total energy for state 17: -154.31761216 au
|
|
<S**2> : 1.0128
|
|
S( 1) --> V( 3) amplitude = 0.6342 alpha
|
|
S( 1) --> V( 7) amplitude = 0.2984 alpha
|
|
S( 2) --> V( 2) amplitude = -0.6342 alpha
|
|
S( 2) --> V( 6) amplitude = -0.2984 alpha
|
|
|
|
Excited state 18: excitation energy (eV) = 7.7581
|
|
Total energy for state 18: -154.31433793 au
|
|
<S**2> : 1.0121
|
|
S( 1) --> V( 3) amplitude = 0.6388 alpha
|
|
S( 1) --> V( 7) amplitude = 0.2825 alpha
|
|
S( 2) --> V( 2) amplitude = 0.6388 alpha
|
|
S( 2) --> V( 6) amplitude = 0.2825 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 8.3574
|
|
Total energy for state 19: -154.29231538 au
|
|
<S**2> : 1.0124
|
|
S( 1) --> V( 1) amplitude = 0.2908 alpha
|
|
S( 1) --> V( 4) amplitude = 0.9404 alpha
|
|
S( 1) --> V( 14) amplitude = 0.1521 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 8.3574
|
|
Total energy for state 20: -154.29231538 au
|
|
<S**2> : 1.0124
|
|
S( 2) --> V( 1) amplitude = -0.2908 alpha
|
|
S( 2) --> V( 4) amplitude = 0.9404 alpha
|
|
S( 2) --> V( 14) amplitude = 0.1521 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 82.84s
|
|
System time 0.00s
|
|
Wall time 106.85s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.156 -10.156 -10.156 -10.156 -1.062 -0.813 -0.813 -0.669
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.665 -0.547 -0.531 -0.491 -0.491 -0.303 -0.303
|
|
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
|
-- Virtual --
|
|
0.129 0.148 0.162 0.162 0.170 0.267 0.269 0.269
|
|
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
|
0.343 0.352 0.380 0.426 0.426 0.428 0.428 0.436
|
|
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
|
|
0.456 0.516 0.544 0.545 0.545 0.576 0.576 0.579
|
|
6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 5 B1g
|
|
0.633 0.653 0.693 0.798 0.798 0.824 0.824 0.867
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
|
0.954 1.006 1.012 1.027 1.096 1.096 1.100 1.109
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
|
1.109 1.120 1.179 1.179 1.256 1.256 1.268 1.277
|
|
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
|
|
1.365 1.386 1.397 1.429 1.429 1.430 1.430 1.517
|
|
1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
|
|
1.540 1.682 1.697 1.699 1.718 1.784 1.784 1.901
|
|
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
|
|
1.901 1.961 2.064 2.249 2.249 2.481 2.483 2.493
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 6 A2u 2 B1u 16 Eu
|
|
2.493 2.493 2.495 2.502 2.569 2.600 2.689 2.689
|
|
16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
|
|
2.744 2.744 2.860 2.860 2.875 2.910 2.976 2.986
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
|
|
3.000 3.000 3.042 3.098 3.098 3.119 3.185 3.186
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
|
|
3.186 3.216 3.243 3.243 3.249 3.259 3.288 3.288
|
|
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
|
|
3.363 3.406 3.426 3.491 3.491 3.609 3.611 3.611
|
|
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
|
|
3.633 3.662 3.673 3.673 3.679 3.694 3.694 3.706
|
|
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
|
|
3.728 3.872 3.872 3.877 3.921 3.977 3.990 3.990
|
|
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
|
|
4.019 4.019 4.069 4.104 4.136 4.148 4.148 4.273
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
|
4.352 4.423 4.462 4.462 4.465 4.465 4.544 4.579
|
|
9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g
|
|
4.746 4.755 4.755 4.800 4.908 4.913 4.975 4.975
|
|
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
|
|
5.059 5.067 5.170 5.206 5.206 5.252 5.252 5.279
|
|
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
|
|
5.291 5.360 5.805 5.805 5.839 5.839 6.316 6.428
|
|
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
|
|
6.429 6.429 7.017 7.017 7.676 7.914 8.054 8.054
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
|
8.350 8.350 8.564 9.515 9.537 11.533 16.950 16.950
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
|
29.713
|
|
24 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.149 -10.149 -10.149 -10.149 -1.038 -0.782 -0.782 -0.660
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.648 -0.519 -0.483 -0.483 -0.432
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
0.030 0.030 0.150 0.166 0.166 0.174 0.232 0.276
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
|
|
0.276 0.279 0.348 0.370 0.386 0.453 0.453 0.455
|
|
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g
|
|
0.457 0.460 0.460 0.551 0.552 0.554 0.554 0.583
|
|
6 A1g 2 Eg 2 Eg 7 A1g 2 B2u 7 Eu 7 Eu 8 Eu
|
|
0.583 0.591 0.641 0.683 0.744 0.805 0.805 0.847
|
|
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
|
0.847 0.886 0.963 1.012 1.030 1.032 1.104 1.104
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
|
1.111 1.133 1.138 1.138 1.185 1.185 1.272 1.277
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
|
|
1.277 1.280 1.393 1.396 1.406 1.435 1.435 1.452
|
|
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
|
|
1.452 1.536 1.568 1.689 1.707 1.725 1.728 1.798
|
|
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
|
|
1.798 1.936 1.936 1.970 2.088 2.259 2.259 2.508
|
|
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 13 A1g
|
|
2.509 2.510 2.510 2.511 2.511 2.541 2.590 2.614
|
|
2 B1u 11 B1g 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
|
|
2.700 2.700 2.772 2.772 2.877 2.877 2.897 2.913
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
|
2.991 3.005 3.020 3.020 3.064 3.122 3.122 3.147
|
|
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
|
|
3.207 3.211 3.211 3.244 3.266 3.271 3.271 3.286
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
|
3.312 3.312 3.370 3.442 3.442 3.500 3.500 3.615
|
|
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g
|
|
3.624 3.624 3.640 3.685 3.698 3.698 3.702 3.702
|
|
22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 23 Eu 23 Eu
|
|
3.702 3.726 3.752 3.876 3.876 3.895 3.923 3.979
|
|
9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
|
4.015 4.015 4.031 4.031 4.094 4.104 4.141 4.166
|
|
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
|
|
4.166 4.282 4.377 4.427 4.465 4.465 4.487 4.487
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
|
4.550 4.581 4.769 4.769 4.774 4.816 4.915 4.933
|
|
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
|
|
4.978 4.978 5.071 5.089 5.186 5.223 5.223 5.257
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
|
|
5.257 5.299 5.309 5.362 5.810 5.810 5.843 5.859
|
|
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
|
|
6.323 6.432 6.443 6.443 7.024 7.024 7.696 7.924
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
|
8.064 8.064 8.370 8.370 8.583 9.524 9.545 11.542
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
|
16.960 16.960 29.723
|
|
35 Eu 35 Eu 24 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.153856 0.523473
|
|
2 C -0.153856 0.523473
|
|
3 C -0.153856 0.523473
|
|
4 C -0.153856 0.523473
|
|
5 H 0.153856 -0.023473
|
|
6 H 0.153856 -0.023473
|
|
7 H 0.153856 -0.023473
|
|
8 H 0.153856 -0.023473
|
|
--------------------------------------------------------
|
|
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 -21.2176 XY -0.0000 YY -21.2176
|
|
XZ -0.0000 YZ -0.0000 ZZ -26.7281
|
|
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 -105.0251 XXXY -0.0000 XXYY -44.8196
|
|
XYYY -0.0000 YYYY -105.0251 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -29.0087 XYZZ -0.0000 YYZZ -29.0087
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -31.2299
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:32:492021FriFeb2613:32:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
|
|
|
|
Total job time: 289.27s(wall), 261.23s(cpu)
|
|
Fri Feb 26 13:32:49 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|