573 lines
27 KiB
Plaintext
573 lines
27 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_bhhlyp.inp
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qchem cbutadiene_square_sf_bhhlyp.inp_10817.0 /mnt/beegfs/tmpdir/qchem10817/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_bhhlyp.inp_10817.0 /mnt/beegfs/tmpdir/qchem10817/
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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 Wed Jan 6 10:10:27 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem10817//
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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-BHHLYP
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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 = BHHLYP
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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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N_FROZEN_CORE = 0
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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: 0.5000 Hartree-Fock + 0.5000 B88
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Correlation: 1.0000 LYP
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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 -38.7880955606 3.12e-02
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2 20.6281555991 7.24e-01
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3 20.4553707014 7.22e-01
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4 20.9878428394 7.22e-01
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5 20.5630970641 7.22e-01
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6 20.2129505219 7.21e-01
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7 20.2092328899 7.21e-01
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8 20.2998426399 7.21e-01
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9 19.9678000919 7.18e-01
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10 22.3640366695 7.20e-01
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11 22.4417093225 7.20e-01
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12 22.6039841244 7.22e-01
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13 23.2610121918 7.19e-01
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14 26.5043699236 7.17e-01
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15 26.6479816183 7.16e-01
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16 26.1365302512 7.17e-01
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17 -66.7900704222 9.77e-02
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18 -140.4741640495 3.78e-02
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19 1411.2615882192 3.76e+00
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20 170.7064124980 1.33e+00
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21 191.3919401490 1.09e+00
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22 48.1941437980 1.35e+00
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23 -72.0350615206 2.18e+00
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24 -242.7681492714 1.80e+00
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25 -129.4554959269 4.25e-02
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26 -154.1433941012 4.54e-03
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27 -154.2851834697 4.04e-03
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28 -154.6239854128 1.51e-04
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29 -154.6245864191 3.25e-05
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30 -154.6246260411 1.05e-05
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31 -154.6246315601 2.79e-06
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32 -154.6246320552 6.26e-07
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33 -154.6246320646 9.54e-08
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34 -154.6246320632 1.04e-08
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35 -154.6246320632 1.59e-09
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36 -154.6246320633 2.13e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 65.85s wall 66.00s
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<S^2> = 2.008091547
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SCF energy in the final basis set = -154.6246320633
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Total energy in the final basis set = -154.6246320633
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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 0.014025 0.001129
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2 0 20 0.003195 0.000665
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3 0 20 0.000650 0.000108
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4 3 17 0.000111 0.000014
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5 9 11 0.000024 0.000003
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6 20 0 0.000006 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) = 0.5005
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Total energy for state 1: -154.60624066 au
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<S**2> : 0.0426
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S( 1) --> S( 1) amplitude = 0.6973 alpha
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S( 2) --> S( 2) amplitude = 0.6973 alpha
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Excited state 2: excitation energy (eV) = 0.5489
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Total energy for state 2: -154.60445978 au
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<S**2> : 2.0187
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S( 1) --> S( 1) amplitude = -0.7031 alpha
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S( 2) --> S( 2) amplitude = 0.7031 alpha
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Excited state 3: excitation energy (eV) = 1.7830
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Total energy for state 3: -154.55910691 au
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<S**2> : 0.0160
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S( 1) --> S( 2) amplitude = 0.7055 alpha
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S( 2) --> S( 1) amplitude = -0.7055 alpha
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Excited state 4: excitation energy (eV) = 1.9657
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Total energy for state 4: -154.55239516 au
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<S**2> : 0.0135
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S( 1) --> S( 2) amplitude = 0.7060 alpha
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S( 2) --> S( 1) amplitude = 0.7060 alpha
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Excited state 5: excitation energy (eV) = 5.9988
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Total energy for state 5: -154.40417984 au
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<S**2> : 1.0091
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D( 10) --> S( 1) amplitude = -0.6192
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S( 1) --> V( 5) amplitude = 0.7666 alpha
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Excited state 6: excitation energy (eV) = 5.9988
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Total energy for state 6: -154.40417984 au
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<S**2> : 1.0091
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D( 10) --> S( 2) amplitude = -0.6192
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|
|
S( 2) --> V( 5) amplitude = 0.7666 alpha
|
||
|
|
|
||
|
|
Excited state 7: excitation energy (eV) = 6.1666
|
||
|
|
Total energy for state 7: -154.39801247 au
|
||
|
|
<S**2> : 1.0154
|
||
|
|
S( 2) --> V( 1) amplitude = 0.9513 alpha
|
||
|
|
S( 2) --> V( 4) amplitude = 0.2704 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 6.1666
|
||
|
|
Total energy for state 8: -154.39801247 au
|
||
|
|
<S**2> : 1.0154
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9513 alpha
|
||
|
|
S( 1) --> V( 4) amplitude = -0.2704 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 6.4032
|
||
|
|
Total energy for state 9: -154.38931961 au
|
||
|
|
<S**2> : 1.0183
|
||
|
|
D( 12) --> S( 1) amplitude = 0.6936
|
||
|
|
D( 13) --> S( 2) amplitude = -0.6936
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 6.4399
|
||
|
|
Total energy for state 10: -154.38796833 au
|
||
|
|
<S**2> : 1.0189
|
||
|
|
S( 1) --> V( 2) amplitude = 0.6895 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.6895 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 6.4532
|
||
|
|
Total energy for state 11: -154.38748188 au
|
||
|
|
<S**2> : 1.0179
|
||
|
|
D( 12) --> S( 1) amplitude = 0.2960
|
||
|
|
D( 13) --> S( 2) amplitude = 0.2960
|
||
|
|
S( 1) --> V( 2) amplitude = 0.6294 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = -0.6294 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 6.5083
|
||
|
|
Total energy for state 12: -154.38545487 au
|
||
|
|
<S**2> : 1.0216
|
||
|
|
D( 12) --> S( 1) amplitude = 0.6339
|
||
|
|
D( 13) --> S( 2) amplitude = 0.6339
|
||
|
|
S( 1) --> V( 2) amplitude = -0.2978 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.2978 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 6.7275
|
||
|
|
Total energy for state 13: -154.37739946 au
|
||
|
|
<S**2> : 1.0152
|
||
|
|
D( 12) --> S( 2) amplitude = -0.2398
|
||
|
|
D( 13) --> S( 1) amplitude = -0.2398
|
||
|
|
S( 1) --> V( 3) amplitude = 0.6378 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = -0.1622 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = -0.6378 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = -0.1622 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 6.7511
|
||
|
|
Total energy for state 14: -154.37653496 au
|
||
|
|
<S**2> : 1.0095
|
||
|
|
S( 1) --> V( 3) amplitude = 0.6832 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = -0.1725 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = 0.6832 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = 0.1725 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.9529
|
||
|
|
Total energy for state 15: -154.36911675 au
|
||
|
|
<S**2> : 1.0124
|
||
|
|
D( 12) --> S( 2) amplitude = 0.7000
|
||
|
|
D( 13) --> S( 1) amplitude = -0.7000
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 7.0157
|
||
|
|
Total energy for state 16: -154.36681129 au
|
||
|
|
<S**2> : 1.0286
|
||
|
|
D( 12) --> S( 2) amplitude = 0.6500
|
||
|
|
D( 13) --> S( 1) amplitude = 0.6500
|
||
|
|
S( 1) --> V( 3) amplitude = 0.2482 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = -0.2482 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 7.1904
|
||
|
|
Total energy for state 17: -154.36039075 au
|
||
|
|
<S**2> : 1.0137
|
||
|
|
D( 11) --> S( 2) amplitude = 0.2968
|
||
|
|
S( 1) --> V( 1) amplitude = 0.2645 alpha
|
||
|
|
S( 1) --> V( 4) amplitude = 0.9082 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 7.1904
|
||
|
|
Total energy for state 18: -154.36039075 au
|
||
|
|
<S**2> : 1.0137
|
||
|
|
D( 11) --> S( 1) amplitude = 0.2968
|
||
|
|
S( 2) --> V( 1) amplitude = -0.2645 alpha
|
||
|
|
S( 2) --> V( 4) amplitude = 0.9082 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 7.3215
|
||
|
|
Total energy for state 19: -154.35557174 au
|
||
|
|
<S**2> : 1.0258
|
||
|
|
D( 11) --> S( 2) amplitude = 0.9385
|
||
|
|
S( 1) --> V( 4) amplitude = -0.2846 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 7.3215
|
||
|
|
Total energy for state 20: -154.35557174 au
|
||
|
|
<S**2> : 1.0258
|
||
|
|
D( 11) --> S( 1) amplitude = 0.9385
|
||
|
|
S( 2) --> V( 4) amplitude = -0.2846 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 75.93s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 78.19s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.602 -10.601 -10.601 -10.601 -1.009 -0.750 -0.750 -0.602
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
|
||
|
|
-0.601 -0.464 -0.464 -0.430 -0.430 -0.232 -0.232
|
||
|
|
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
||
|
|
-- Virtual --
|
||
|
|
0.086 0.095 0.108 0.108 0.119 0.212 0.213 0.213
|
||
|
|
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
||
|
|
0.279 0.293 0.326 0.368 0.368 0.373 0.373 0.385
|
||
|
|
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
|
||
|
|
0.405 0.456 0.489 0.490 0.490 0.521 0.526 0.526
|
||
|
|
6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu
|
||
|
|
0.583 0.608 0.650 0.739 0.739 0.770 0.770 0.815
|
||
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
||
|
|
0.903 0.953 0.962 0.973 1.039 1.039 1.046 1.062
|
||
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
||
|
|
1.062 1.068 1.132 1.132 1.211 1.211 1.212 1.231
|
||
|
|
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
|
||
|
|
1.318 1.345 1.348 1.378 1.378 1.379 1.379 1.470
|
||
|
|
1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g
|
||
|
|
1.492 1.647 1.653 1.662 1.673 1.738 1.738 1.880
|
||
|
|
4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu 14 Eu 6 Eg
|
||
|
|
1.880 1.923 2.045 2.216 2.216 2.456 2.460 2.461
|
||
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 2 B1u 6 A2u
|
||
|
|
2.466 2.475 2.475 2.486 2.554 2.583 2.660 2.660
|
||
|
|
13 A1g 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
|
||
|
|
2.724 2.724 2.837 2.837 2.852 2.893 2.968 2.970
|
||
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g
|
||
|
|
2.987 2.987 3.025 3.085 3.085 3.107 3.169 3.175
|
||
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
|
||
|
|
3.175 3.203 3.231 3.231 3.240 3.244 3.274 3.274
|
||
|
|
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
|
||
|
|
3.345 3.399 3.409 3.472 3.472 3.597 3.597 3.603
|
||
|
|
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 22 Eu 22 Eu 8 B2g
|
||
|
|
3.611 3.643 3.662 3.662 3.666 3.687 3.687 3.700
|
||
|
|
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
|
||
|
|
3.716 3.862 3.862 3.865 3.914 3.959 3.971 3.971
|
||
|
|
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
|
||
|
|
4.013 4.013 4.064 4.083 4.115 4.130 4.130 4.270
|
||
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
||
|
|
4.343 4.416 4.449 4.449 4.461 4.461 4.539 4.564
|
||
|
|
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
|
||
|
|
4.748 4.764 4.764 4.796 4.911 4.913 4.961 4.961
|
||
|
|
4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu
|
||
|
|
5.055 5.059 5.155 5.207 5.207 5.247 5.247 5.274
|
||
|
|
21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
|
||
|
|
5.301 5.363 5.814 5.814 5.845 5.853 6.338 6.439
|
||
|
|
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
|
||
|
|
6.454 6.454 7.034 7.034 7.712 7.935 8.109 8.109
|
||
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
||
|
|
8.388 8.388 8.606 9.586 9.636 11.642 17.156 17.156
|
||
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
||
|
|
30.126
|
||
|
|
24 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.593 -10.593 -10.593 -10.592 -0.980 -0.717 -0.717 -0.593
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.584 -0.452 -0.422 -0.422 -0.358
|
||
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.019 -0.019 0.096 0.112 0.112 0.122 0.175 0.217
|
||
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
|
||
|
|
0.217 0.219 0.280 0.311 0.329 0.390 0.390 0.400
|
||
|
|
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg
|
||
|
|
0.400 0.404 0.404 0.494 0.496 0.498 0.498 0.527
|
||
|
|
2 Eg 6 A1g 4 B1g 7 A1g 2 B2u 7 Eu 7 Eu 5 B1g
|
||
|
|
0.531 0.531 0.588 0.630 0.690 0.741 0.741 0.788
|
||
|
|
8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
||
|
|
0.788 0.832 0.910 0.956 0.974 0.976 1.045 1.045
|
||
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
||
|
|
1.054 1.078 1.085 1.085 1.134 1.134 1.214 1.224
|
||
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
|
||
|
|
1.224 1.232 1.337 1.353 1.354 1.383 1.383 1.396
|
||
|
|
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
|
||
|
|
1.396 1.481 1.516 1.651 1.658 1.664 1.701 1.748
|
||
|
|
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
|
||
|
|
1.748 1.911 1.911 1.928 2.063 2.222 2.222 2.465
|
||
|
|
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g
|
||
|
|
2.474 2.484 2.487 2.489 2.489 2.518 2.569 2.592
|
||
|
|
13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
|
||
|
|
2.667 2.667 2.747 2.747 2.849 2.849 2.869 2.894
|
||
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
||
|
|
2.971 2.994 3.002 3.002 3.041 3.105 3.105 3.129
|
||
|
|
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
|
||
|
|
3.185 3.195 3.195 3.224 3.249 3.251 3.251 3.270
|
||
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
||
|
|
3.291 3.291 3.348 3.418 3.425 3.478 3.478 3.606
|
||
|
|
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 22 Eu
|
||
|
|
3.606 3.606 3.615 3.669 3.669 3.681 3.681 3.691
|
||
|
|
22 Eu 8 B2g 3 A1u 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu
|
||
|
|
3.691 3.714 3.732 3.864 3.864 3.878 3.914 3.960
|
||
|
|
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
||
|
|
3.986 3.986 4.020 4.020 4.080 4.082 4.117 4.140
|
||
|
|
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
|
||
|
|
4.140 4.275 4.361 4.418 4.448 4.448 4.479 4.479
|
||
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
||
|
|
4.542 4.564 4.769 4.772 4.772 4.808 4.917 4.921
|
||
|
|
19 A1g 8 A2g 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g
|
||
|
|
4.960 4.960 5.056 5.076 5.166 5.218 5.218 5.250
|
||
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
|
||
|
|
5.250 5.289 5.305 5.364 5.817 5.817 5.855 5.858
|
||
|
|
29 Eu 10 B2u 9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
|
||
|
|
6.341 6.440 6.461 6.461 7.037 7.037 7.722 7.940
|
||
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
||
|
|
8.113 8.113 8.399 8.399 8.617 9.590 9.640 11.646
|
||
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
||
|
|
17.161 17.161 30.132
|
||
|
|
35 Eu 35 Eu 24 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.176881 0.513412
|
||
|
|
2 C -0.176881 0.513412
|
||
|
|
3 C -0.176881 0.513412
|
||
|
|
4 C -0.176881 0.513412
|
||
|
|
5 H 0.176881 -0.013412
|
||
|
|
6 H 0.176881 -0.013412
|
||
|
|
7 H 0.176881 -0.013412
|
||
|
|
8 H 0.176881 -0.013412
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.5555 XY 0.0000 YY -21.5555
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.0089
|
||
|
|
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 -107.8160 XXXY 0.0000 XXYY -45.0094
|
||
|
|
XYYY 0.0000 YYYY -107.8160 XXXZ -0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -29.5380 XYZZ 0.0000 YYZZ -29.5380
|
||
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.3823
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan610:12:522021WedJan610:12:522021\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: 145.11s(wall), 142.16s(cpu)
|
||
|
|
Wed Jan 6 10:12:52 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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