542 lines
27 KiB
Plaintext
542 lines
27 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_cis_avtz.inp
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qchem AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/
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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 Mar 19 12:03:52 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem9543//
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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 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 10
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVTZ
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There are 92 shells and 276 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-12 yielded 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.12E-06
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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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 -155.1839420079 1.29e-02
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2 -153.6595138658 8.93e-04
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3 -153.7023335400 2.39e-04
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4 -153.7060405837 7.83e-05
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5 -153.7063173238 2.06e-05
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6 -153.7063580389 9.30e-06
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7 -153.7063697457 3.28e-06
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8 -153.7063713410 6.24e-07
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9 -153.7063714516 1.23e-07
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10 -153.7063714154 2.30e-08
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11 -153.7063714439 5.66e-09
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12 -153.7063714496 1.74e-09
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13 -153.7063714240 1.73e-09
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14 -153.7063714433 1.45e-09
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15 -153.7063714734 8.93e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 76.89s wall 77.00s
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<S^2> = 2.018787153
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SCF energy in the final basis set = -153.7063714734
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Total energy in the final basis set = -153.7063714734
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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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NRoots was altered as: 10 --> 12
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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 12 0.008310 0.001728
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2 0 12 0.003517 0.000643
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3 0 12 0.001219 0.000153
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4 0 12 0.000987 0.000340
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5 1 11 0.000387 0.000141
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6 4 8 0.000197 0.000076
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7 4 8 0.000168 0.000073
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8 7 5 0.000088 0.000039
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9 9 3 0.000031 0.000012
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10 10 2 0.000010 0.000003
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11 12 0 0.000006 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) = -0.1037
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Total energy for state 1: -153.71018192 au
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<S**2> : 0.1138
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S( 1) --> V( 3) amplitude = 0.5521 alpha
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S( 1) --> V( 15) amplitude = 0.3873 alpha
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S( 2) --> V( 4) amplitude = 0.5521 alpha
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S( 2) --> V( 16) amplitude = -0.3873 alpha
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Excited state 2: excitation energy (eV) = 0.2018
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Total energy for state 2: -153.69895678 au
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<S**2> : 2.0530
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S( 1) --> V( 3) amplitude = 0.5685 alpha
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S( 1) --> V( 15) amplitude = 0.3924 alpha
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S( 2) --> V( 4) amplitude = -0.5685 alpha
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S( 2) --> V( 16) amplitude = 0.3924 alpha
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Excited state 3: excitation energy (eV) = 2.4721
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Total energy for state 3: -153.61552425 au
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<S**2> : 0.0500
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S( 1) --> V( 4) amplitude = 0.6053 alpha
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S( 1) --> V( 16) amplitude = -0.3495 alpha
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S( 2) --> V( 3) amplitude = -0.6053 alpha
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S( 2) --> V( 15) amplitude = -0.3495 alpha
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Excited state 4: excitation energy (eV) = 2.9492
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Total energy for state 4: -153.59799191 au
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<S**2> : 0.0391
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S( 1) --> V( 4) amplitude = 0.6132 alpha
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S( 1) --> V( 16) amplitude = -0.3414 alpha
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S( 2) --> V( 3) amplitude = 0.6132 alpha
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S( 2) --> V( 15) amplitude = 0.3414 alpha
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Excited state 5: excitation energy (eV) = 5.1227
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Total energy for state 5: -153.51811396 au
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<S**2> : 1.0263
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S( 2) --> S( 1) amplitude = 0.8886 alpha
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S( 2) --> V( 14) amplitude = 0.3990 alpha
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Excited state 6: excitation energy (eV) = 5.1227
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Total energy for state 6: -153.51811396 au
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<S**2> : 1.0263
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S( 1) --> S( 1) amplitude = 0.8886 alpha
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S( 1) --> V( 14) amplitude = 0.3990 alpha
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Excited state 7: excitation energy (eV) = 5.4527
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Total energy for state 7: -153.50598670 au
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<S**2> : 1.0322
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S( 1) --> S( 2) amplitude = -0.5996 alpha
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S( 1) --> V( 7) amplitude = -0.2887 alpha
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S( 1) --> V( 12) amplitude = 0.1610 alpha
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S( 2) --> V( 1) amplitude = 0.5996 alpha
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S( 2) --> V( 8) amplitude = 0.2887 alpha
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S( 2) --> V( 13) amplitude = 0.1610 alpha
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Excited state 8: excitation energy (eV) = 5.5604
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Total energy for state 8: -153.50203064 au
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<S**2> : 1.0266
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S( 1) --> S( 2) amplitude = 0.6128 alpha
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S( 1) --> V( 7) amplitude = 0.2594 alpha
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|
|
S( 1) --> V( 12) amplitude = -0.1756 alpha
|
||
|
|
S( 2) --> V( 1) amplitude = 0.6128 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.2594 alpha
|
||
|
|
S( 2) --> V( 13) amplitude = 0.1756 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 5.7153
|
||
|
|
Total energy for state 9: -153.49633709 au
|
||
|
|
<S**2> : 1.0239
|
||
|
|
S( 1) --> V( 1) amplitude = 0.6138 alpha
|
||
|
|
S( 1) --> V( 8) amplitude = 0.3038 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = -0.6138 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = -0.3038 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 5.8149
|
||
|
|
Total energy for state 10: -153.49267831 au
|
||
|
|
<S**2> : 1.0210
|
||
|
|
S( 1) --> V( 1) amplitude = 0.6282 alpha
|
||
|
|
S( 1) --> V( 8) amplitude = 0.2733 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = 0.6282 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.2733 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 6.2741
|
||
|
|
Total energy for state 11: -153.47580198 au
|
||
|
|
<S**2> : 1.0285
|
||
|
|
S( 2) --> V( 2) amplitude = 0.5419 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.6846 alpha
|
||
|
|
S( 2) --> V( 10) amplitude = -0.2954 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = -0.2368 alpha
|
||
|
|
S( 2) --> V( 32) amplitude = -0.1705 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 6.2741
|
||
|
|
Total energy for state 12: -153.47580198 au
|
||
|
|
<S**2> : 1.0285
|
||
|
|
S( 1) --> V( 2) amplitude = 0.5419 alpha
|
||
|
|
S( 1) --> V( 9) amplitude = -0.6846 alpha
|
||
|
|
S( 1) --> V( 10) amplitude = -0.2954 alpha
|
||
|
|
S( 1) --> V( 20) amplitude = 0.2368 alpha
|
||
|
|
S( 1) --> V( 32) amplitude = 0.1705 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 540.27s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 562.75s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
|
||
|
|
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
|
||
|
|
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
||
|
|
-- Virtual --
|
||
|
|
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
|
||
|
|
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu
|
||
|
|
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
|
||
|
|
2 Eg 2 Eg 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
|
||
|
|
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
|
||
|
|
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
||
|
|
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
|
||
|
|
3 A2u 3 B2g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu 8 A1g
|
||
|
|
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
|
||
|
|
1 B1u 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu
|
||
|
|
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
|
||
|
|
10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 4 B2u 7 B1g
|
||
|
|
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
|
||
|
|
4 A2u 13 Eu 13 Eu 3 A2g 1 A1u 5 A2u 8 B1g 5 Eg
|
||
|
|
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
|
||
|
|
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
|
||
|
|
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
|
||
|
|
15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
|
||
|
|
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
|
||
|
|
6 A2u 2 B1u 7 Eg 7 Eg 13 A1g 17 Eu 17 Eu 5 A2g
|
||
|
|
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053
|
||
|
|
11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u 18 Eu 18 Eu
|
||
|
|
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
|
||
|
|
12 B1g 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g 6 B2u 20 Eu
|
||
|
|
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
|
||
|
|
20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 21 Eu
|
||
|
|
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
|
||
|
|
21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g 17 A1g 22 Eu
|
||
|
|
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
|
||
|
|
22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g 9 A2u 11 Eg
|
||
|
|
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
|
||
|
|
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
|
||
|
|
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
|
||
|
|
25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg
|
||
|
|
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
|
||
|
|
13 Eg 17 B1g 26 Eu 26 Eu 27 Eu 27 Eu 9 B2u 19 A1g
|
||
|
|
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
|
||
|
|
18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu 10 B2u 9 A2g
|
||
|
|
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
|
||
|
|
4 A1u 29 Eu 29 Eu 19 B1g 10 A2g 20 A1g 11 A2u 30 Eu
|
||
|
|
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
|
||
|
|
30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg 15 Eg 11 B2g
|
||
|
|
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
|
||
|
|
13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
||
|
|
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
|
||
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg
|
||
|
|
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
|
||
|
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
|
||
|
|
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
|
||
|
|
24 A1g 22 B1g 25 A1g 12 B2u 5 A1u 19 Eg 19 Eg 35 Eu
|
||
|
|
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
|
||
|
|
35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
|
||
|
|
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
|
||
|
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
|
||
|
|
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
|
||
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
||
|
|
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
|
||
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u
|
||
|
|
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
|
||
|
|
26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g 27 B1g 14 A2g
|
||
|
|
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
|
||
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
||
|
|
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
|
||
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
||
|
|
7.718 14.913 15.774 17.200 17.200
|
||
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.690 -0.536 -0.507 -0.507 -0.385
|
||
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
|
-- Virtual --
|
||
|
|
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
|
||
|
|
4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g
|
||
|
|
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
|
||
|
|
5 Eu 5 Eu 5 A1g 4 B1g 1 B2u 6 Eu 6 Eu 6 A1g
|
||
|
|
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
|
||
|
|
2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu
|
||
|
|
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
|
||
|
|
5 B1g 3 A2u 2 B2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg
|
||
|
|
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
|
||
|
|
3 Eg 8 A1g 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 10 Eu
|
||
|
|
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
|
||
|
|
10 Eu 3 B2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu
|
||
|
|
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
|
||
|
|
7 B1g 4 B2u 13 Eu 13 Eu 4 A2u 3 A2g 1 A1u 8 B1g
|
||
|
|
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
|
||
|
|
5 A2u 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
|
||
|
|
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
|
||
|
|
5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
|
||
|
|
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
|
||
|
|
16 Eu 16 Eu 6 A2u 7 Eg 7 Eg 2 B1u 13 A1g 17 Eu
|
||
|
|
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
|
||
|
|
17 Eu 5 A2g 11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u
|
||
|
|
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
|
||
|
|
12 B1g 18 Eu 18 Eu 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g
|
||
|
|
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
|
||
|
|
6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg
|
||
|
|
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
|
||
|
|
10 Eg 21 Eu 21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g
|
||
|
|
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
|
||
|
|
17 A1g 22 Eu 22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g
|
||
|
|
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
|
||
|
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
||
|
|
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
|
||
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
|
||
|
|
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
|
||
|
|
16 B1g 26 Eu 26 Eu 17 B1g 13 Eg 13 Eg 27 Eu 27 Eu
|
||
|
|
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
|
||
|
|
9 B2u 19 A1g 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu
|
||
|
|
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
|
||
|
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 19 B1g 10 A2g 20 A1g
|
||
|
|
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
|
||
|
|
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 22 A1g 12 A2u 15 Eg
|
||
|
|
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
|
||
|
|
15 Eg 11 B2g 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g
|
||
|
|
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
|
||
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
|
||
|
|
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
|
||
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
||
|
|
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
|
||
|
|
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 5 A1u 12 B2u 19 Eg
|
||
|
|
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
|
||
|
|
19 Eg 35 Eu 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
|
||
|
|
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
|
||
|
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
||
|
|
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
|
||
|
|
6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
||
|
|
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
|
||
|
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
||
|
|
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
|
||
|
|
15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
|
||
|
|
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
|
||
|
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
||
|
|
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
|
||
|
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
||
|
|
6.923 7.160 7.721 14.921 15.783 17.208 17.208
|
||
|
|
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.566987 0.558906
|
||
|
|
2 C -0.566987 0.558906
|
||
|
|
3 C -0.566987 0.558906
|
||
|
|
4 C -0.566987 0.558906
|
||
|
|
5 H 0.566987 -0.058906
|
||
|
|
6 H 0.566987 -0.058906
|
||
|
|
7 H 0.566987 -0.058906
|
||
|
|
8 H 0.566987 -0.058906
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.7042 XY -0.0000 YY -21.7042
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.7380
|
||
|
|
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 -108.4122 XXXY 0.0000 XXYY -45.3815
|
||
|
|
XYYY 0.0000 YYYY -108.4122 XXXZ 0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -30.9184 XYZZ -0.0000 YYZZ -30.9184
|
||
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:14:362021FriMar1912:14:362021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
|
||
|
|
|
||
|
|
Total job time: 643.14s(wall), 618.03s(cpu)
|
||
|
|
Fri Mar 19 12:14:36 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|