605 lines
28 KiB
Plaintext
605 lines
28 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_cis.inp
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qchem cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/
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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 Dec 21 08:16:21 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem38378//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-CIS
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$end
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$molecule
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0 3
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C
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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 = HF
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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 = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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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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Hartree-Fock
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -36.8510743982 3.57e-02
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2 -22.4446115747 8.94e-02
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3 -35538.5187241025 3.90e+02
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4 -35204.7072000789 3.83e+02
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5 -35129.3249355195 3.81e+02
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6 -34207.2588958865 3.74e+02
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7 -34317.3194266542 3.71e+02
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8 -34090.3077798980 3.71e+02
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9 -30554.5184474533 3.44e+02
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10 -30191.4492174965 3.43e+02
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11 -29419.6705915995 3.34e+02
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12 -29375.9659002242 3.34e+02
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13 -29809.6435923873 3.35e+02
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14 -29644.7067766057 3.36e+02
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15 -29228.0356055243 3.34e+02
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16 -29601.0089249670 3.34e+02
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17 -1016.6164721521 4.63e+00
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18 60.2155212205 1.20e-01
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19 -130.6794008718 3.42e-02
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20 -157.1038930953 3.94e+00
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21 399684.0629353651 1.55e+03
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22 7275.9157290089 4.16e+01
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23 -90.7668795742 6.83e+00
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24 -140.0624505949 4.52e+00
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25 -151.3699553440 3.80e+00
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26 -170.1276092450 2.77e+00
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27 -163.8831561989 3.06e+00
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28 -165.5569922787 3.18e+00
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29 -189.4036677023 1.90e+00
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30 -191.9720718347 1.45e+00
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31 -178.5727945070 2.54e+00
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32 -184.5087270811 1.88e+00
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33 -182.8476933833 2.07e+00
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34 -146.9504481720 1.65e-02
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35 -125.7652599972 3.27e-02
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36 -152.0913066478 9.31e-03
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37 -217.7176793833 4.42e-01
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38 -217.1512625989 4.42e-01
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39 -187.0836289033 3.43e-01
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40 -34659.8061288821 2.33e+02
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41 -221.0886926633 4.73e-01
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42 -207.3945292505 5.83e-01
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43 -5966.6611529148 2.53e+01
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44 -597.2286751384 1.37e+00
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45 -153.6559843068 1.50e-03
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46 -153.7036187953 3.02e-04
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47 -153.7053424320 7.94e-05
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48 -153.7054684917 2.57e-05
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49 -153.7054800387 2.87e-06
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50 -153.7054803831 1.17e-06
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51 -153.7054804745 4.06e-07
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52 -153.7054804876 9.29e-08
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53 -153.7054804879 1.80e-08
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54 -153.7054804882 2.17e-09
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55 -153.7054804883 6.22e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 51.40s wall 51.00s
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<S^2> = 2.017409321
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SCF energy in the final basis set = -153.7054804883
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Total energy in the final basis set = -153.7054804883
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Spin-flip UCIS calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.023068 0.002150
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2 0 20 0.007488 0.001217
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3 0 20 0.005007 0.000800
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4 0 20 0.008885 0.001452
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5 2 18 0.002991 0.000572
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6 4 16 0.000783 0.000205
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7 7 13 0.000117 0.000028
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8 15 5 0.000021 0.000005
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9 20 0 0.000008 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.1172
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Total energy for state 1: -153.70978576 au
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<S**2> : 0.1128
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D( 10) --> V( 5) amplitude = -0.1690
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S( 1) --> S( 1) amplitude = 0.6752 alpha
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S( 2) --> S( 2) amplitude = 0.6752 alpha
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Excited state 2: excitation energy (eV) = 0.1995
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Total energy for state 2: -153.69814745 au
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<S**2> : 2.0491
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S( 1) --> S( 1) amplitude = -0.6917 alpha
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S( 2) --> S( 2) amplitude = 0.6917 alpha
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|
|
|
||
|
|
Excited state 3: excitation energy (eV) = 2.5329
|
||
|
|
Total energy for state 3: -153.61239818 au
|
||
|
|
<S**2> : 0.0388
|
||
|
|
S( 1) --> S( 2) amplitude = 0.7002 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = -0.7002 alpha
|
||
|
|
|
||
|
|
Excited state 4: excitation energy (eV) = 3.0074
|
||
|
|
Total energy for state 4: -153.59496210 au
|
||
|
|
<S**2> : 0.0282
|
||
|
|
S( 1) --> S( 2) amplitude = 0.7026 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = 0.7026 alpha
|
||
|
|
|
||
|
|
Excited state 5: excitation energy (eV) = 6.0470
|
||
|
|
Total energy for state 5: -153.48325664 au
|
||
|
|
<S**2> : 1.0247
|
||
|
|
D( 10) --> S( 1) amplitude = -0.6394
|
||
|
|
S( 1) --> V( 5) amplitude = 0.6930 alpha
|
||
|
|
S( 1) --> V( 22) amplitude = 0.2394 alpha
|
||
|
|
|
||
|
|
Excited state 6: excitation energy (eV) = 6.0470
|
||
|
|
Total energy for state 6: -153.48325664 au
|
||
|
|
<S**2> : 1.0247
|
||
|
|
D( 10) --> S( 2) amplitude = -0.6394
|
||
|
|
S( 2) --> V( 5) amplitude = 0.6930 alpha
|
||
|
|
S( 2) --> V( 22) amplitude = 0.2394 alpha
|
||
|
|
|
||
|
|
Excited state 7: excitation energy (eV) = 6.7900
|
||
|
|
Total energy for state 7: -153.45595117 au
|
||
|
|
<S**2> : 1.0416
|
||
|
|
S( 2) --> V( 1) amplitude = 0.8710 alpha
|
||
|
|
S( 2) --> V( 4) amplitude = 0.4029 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 6.7900
|
||
|
|
Total energy for state 8: -153.45595117 au
|
||
|
|
<S**2> : 1.0416
|
||
|
|
S( 1) --> V( 1) amplitude = 0.8710 alpha
|
||
|
|
S( 1) --> V( 4) amplitude = -0.4029 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 7.0191
|
||
|
|
Total energy for state 9: -153.44753243 au
|
||
|
|
<S**2> : 1.0473
|
||
|
|
D( 12) --> S( 1) amplitude = 0.1517
|
||
|
|
D( 13) --> S( 2) amplitude = -0.1517
|
||
|
|
S( 1) --> V( 2) amplitude = 0.6581 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.6581 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 7.0375
|
||
|
|
Total energy for state 10: -153.44685840 au
|
||
|
|
<S**2> : 1.0448
|
||
|
|
D( 12) --> S( 1) amplitude = -0.6667
|
||
|
|
D( 13) --> S( 2) amplitude = 0.6667
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 7.0477
|
||
|
|
Total energy for state 11: -153.44648100 au
|
||
|
|
<S**2> : 1.0448
|
||
|
|
D( 12) --> S( 1) amplitude = -0.1953
|
||
|
|
D( 13) --> S( 2) amplitude = -0.1953
|
||
|
|
S( 1) --> V( 2) amplitude = 0.6393 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = -0.6393 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 7.2059
|
||
|
|
Total energy for state 12: -153.44066703 au
|
||
|
|
<S**2> : 1.0583
|
||
|
|
D( 9) --> V( 5) amplitude = -0.1567
|
||
|
|
D( 12) --> S( 1) amplitude = 0.6511
|
||
|
|
D( 13) --> S( 2) amplitude = 0.6511
|
||
|
|
S( 1) --> V( 2) amplitude = 0.2056 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = -0.2056 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 7.4784
|
||
|
|
Total energy for state 13: -153.43065464 au
|
||
|
|
<S**2> : 1.0486
|
||
|
|
D( 12) --> S( 2) amplitude = 0.2675
|
||
|
|
D( 13) --> S( 1) amplitude = 0.2675
|
||
|
|
S( 1) --> V( 3) amplitude = 0.5468 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = 0.2951 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = -0.5468 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = 0.2951 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 7.5895
|
||
|
|
Total energy for state 14: -153.42657053 au
|
||
|
|
<S**2> : 1.0251
|
||
|
|
S( 1) --> V( 3) amplitude = 0.6160 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = 0.3268 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = 0.6160 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = -0.3268 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 7.9491
|
||
|
|
Total energy for state 15: -153.41335791 au
|
||
|
|
<S**2> : 1.0694
|
||
|
|
D( 11) --> S( 2) amplitude = 0.9081
|
||
|
|
D( 11) --> V( 17) amplitude = 0.1691
|
||
|
|
D( 12) --> V( 5) amplitude = 0.1730
|
||
|
|
S( 1) --> V( 4) amplitude = -0.2421 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 7.9491
|
||
|
|
Total energy for state 16: -153.41335791 au
|
||
|
|
<S**2> : 1.0694
|
||
|
|
D( 11) --> S( 1) amplitude = -0.9081
|
||
|
|
D( 11) --> V( 16) amplitude = 0.1691
|
||
|
|
D( 13) --> V( 5) amplitude = -0.1730
|
||
|
|
S( 2) --> V( 4) amplitude = 0.2421 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 8.1662
|
||
|
|
Total energy for state 17: -153.40537653 au
|
||
|
|
<S**2> : 1.0285
|
||
|
|
D( 12) --> S( 2) amplitude = 0.6818
|
||
|
|
D( 13) --> S( 1) amplitude = -0.6818
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 8.2156
|
||
|
|
Total energy for state 18: -153.40356107 au
|
||
|
|
<S**2> : 1.0728
|
||
|
|
D( 11) --> V( 5) amplitude = -0.2033
|
||
|
|
D( 12) --> S( 2) amplitude = -0.5979
|
||
|
|
D( 13) --> S( 1) amplitude = -0.5979
|
||
|
|
S( 1) --> V( 3) amplitude = 0.3048 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = -0.3048 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 8.2891
|
||
|
|
Total energy for state 19: -153.40086108 au
|
||
|
|
<S**2> : 1.0253
|
||
|
|
D( 11) --> S( 2) amplitude = 0.2372
|
||
|
|
S( 1) --> V( 1) amplitude = 0.4333 alpha
|
||
|
|
S( 1) --> V( 4) amplitude = 0.8273 alpha
|
||
|
|
S( 1) --> V( 8) amplitude = 0.1795 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 8.2891
|
||
|
|
Total energy for state 20: -153.40086108 au
|
||
|
|
<S**2> : 1.0253
|
||
|
|
D( 11) --> S( 1) amplitude = 0.2372
|
||
|
|
S( 2) --> V( 1) amplitude = -0.4333 alpha
|
||
|
|
S( 2) --> V( 4) amplitude = 0.8273 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = -0.1795 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 102.45s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 106.33s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
|
||
|
|
-0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289
|
||
|
|
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
||
|
|
-- Virtual --
|
||
|
|
0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297
|
||
|
|
4 A1g 1 B2u 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
||
|
|
0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488
|
||
|
|
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
|
||
|
|
0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645
|
||
|
|
6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu
|
||
|
|
0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936
|
||
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
||
|
|
1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198
|
||
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
||
|
|
1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380
|
||
|
|
4 Eg 4 A2u 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 3 A2g
|
||
|
|
1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611
|
||
|
|
1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g
|
||
|
|
1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079
|
||
|
|
4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu 14 Eu 6 Eg
|
||
|
|
2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663
|
||
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 13 A1g 2 B1u
|
||
|
|
2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846
|
||
|
|
6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
|
||
|
|
2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205
|
||
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g
|
||
|
|
3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387
|
||
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
|
||
|
|
3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483
|
||
|
|
9 Eg 6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 10 Eg 10 Eg
|
||
|
|
3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808
|
||
|
|
16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u 22 Eu 22 Eu
|
||
|
|
3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920
|
||
|
|
9 A2u 8 B2g 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
|
||
|
|
3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168
|
||
|
|
15 B1g 4 B1u 24 Eu 24 Eu 7 A2g 12 Eg 12 Eg 10 A2u
|
||
|
|
4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500
|
||
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
||
|
|
4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775
|
||
|
|
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 8 A2g 19 A1g
|
||
|
|
4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173
|
||
|
|
4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu
|
||
|
|
5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483
|
||
|
|
21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u 29 Eu 29 Eu
|
||
|
|
5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687
|
||
|
|
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
|
||
|
|
6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396
|
||
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
||
|
|
8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612
|
||
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
||
|
|
30.833
|
||
|
|
24 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.688 -0.534 -0.505 -0.505 -0.383
|
||
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
|
-- Virtual --
|
||
|
|
0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305
|
||
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
|
||
|
|
0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509
|
||
|
|
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 6 A1g
|
||
|
|
0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636
|
||
|
|
4 B1g 2 Eg 2 Eg 7 A1g 7 Eu 7 Eu 5 B1g 2 B2u
|
||
|
|
0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919
|
||
|
|
8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
||
|
|
0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172
|
||
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
||
|
|
1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371
|
||
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
|
||
|
|
1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543
|
||
|
|
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
|
||
|
|
1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906
|
||
|
|
5 Eg 9 B1g 4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu
|
||
|
|
1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636
|
||
|
|
14 Eu 12 A1g 6 Eg 6 Eg 5 B2g 15 Eu 15 Eu 11 B1g
|
||
|
|
2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810
|
||
|
|
13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
|
||
|
|
2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109
|
||
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
||
|
|
3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344
|
||
|
|
5 A2g 19 Eu 19 Eu 14 A1g 15 A1g 8 Eg 8 Eg 8 A2u
|
||
|
|
3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491
|
||
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
||
|
|
3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809
|
||
|
|
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u
|
||
|
|
3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917
|
||
|
|
22 Eu 22 Eu 8 B2g 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu
|
||
|
|
3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169
|
||
|
|
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
||
|
|
4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337
|
||
|
|
12 Eg 12 Eg 25 Eu 25 Eu 9 B2g 8 B2u 16 B1g 13 Eg
|
||
|
|
4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706
|
||
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
||
|
|
4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158
|
||
|
|
8 A2g 19 A1g 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g
|
||
|
|
5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484
|
||
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u
|
||
|
|
5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121
|
||
|
|
29 Eu 29 Eu 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g
|
||
|
|
6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211
|
||
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
||
|
|
8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984
|
||
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
||
|
|
17.617 17.617 30.836
|
||
|
|
35 Eu 35 Eu 24 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.212715 0.532009
|
||
|
|
2 C -0.212715 0.532009
|
||
|
|
3 C -0.212715 0.532009
|
||
|
|
4 C -0.212715 0.532009
|
||
|
|
5 H 0.212715 -0.032009
|
||
|
|
6 H 0.212715 -0.032009
|
||
|
|
7 H 0.212715 -0.032009
|
||
|
|
8 H 0.212715 -0.032009
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.5324 XY 0.0000 YY -21.5324
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.4120
|
||
|
|
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 -106.6415 XXXY 0.0000 XXYY -44.8096
|
||
|
|
XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054
|
||
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2108:19:002020MonDec2108:19:002020\0\\#,HF,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\\HF=-153.70548\\@
|
||
|
|
|
||
|
|
Total job time: 158.43s(wall), 154.18s(cpu)
|
||
|
|
Mon Dec 21 08:19:00 2020
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
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