509 lines
26 KiB
Plaintext
509 lines
26 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avtz.inp
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qchem CBD_sf_td_CAMB3LYP_avtz.inp_28875.0 /mnt/beegfs/tmpdir/qchem28875/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avtz.inp_28875.0 /mnt/beegfs/tmpdir/qchem28875/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Mon Mar 22 07:10:04 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem28875//
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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-CAMB3LYP
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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 = CAMB3LYP
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVTZ
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There are 92 shells and 276 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-12 yielded 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.12E-06
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
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Correlation: 0.1900 VWN5 + 0.8100 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 -155.6585886427 1.21e-02
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2 -154.5848329502 1.05e-03
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3 -154.5996751952 8.86e-04
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4 -154.6295632467 6.35e-05
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5 -154.6297479885 1.16e-05
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6 -154.6297552578 3.11e-06
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7 -154.6297563352 7.37e-07
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8 -154.6297564203 7.98e-08
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9 -154.6297564312 8.73e-09
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10 -154.6297564420 8.76e-09
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11 -154.6297564219 2.41e-09
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12 -154.6297564151 1.28e-09
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13 -154.6297564278 1.60e-09
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14 -154.6297564165 2.44e-09
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15 -154.6297564249 5.78e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 129.29s wall 130.00s
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<S^2> = 2.005752598
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SCF energy in the final basis set = -154.6297564249
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Total energy in the final basis set = -154.6297564249
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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NRoots was altered as: 8 --> 10
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 10 0.003600 0.000605
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2 0 10 0.000758 0.000110
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3 0 10 0.000187 0.000034
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4 4 6 0.000051 0.000012
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5 5 5 0.000016 0.000003
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6 6 4 0.000010 0.000002
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7 10 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) = 0.8986
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Total energy for state 1: -154.59673447 au
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<S**2> : 0.0227
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S( 1) --> S( 1) amplitude = -0.6967 alpha
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S( 2) --> S( 2) amplitude = 0.6967 alpha
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Excited state 2: excitation energy (eV) = 0.9089
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Total energy for state 2: -154.59635612 au
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<S**2> : 2.0082
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S( 1) --> S( 1) amplitude = 0.6993 alpha
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S( 2) --> S( 2) amplitude = 0.6993 alpha
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Excited state 3: excitation energy (eV) = 1.4787
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Total energy for state 3: -154.57541388 au
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<S**2> : 0.0132
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S( 1) --> S( 2) amplitude = 0.7015 alpha
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S( 2) --> S( 1) amplitude = 0.7015 alpha
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Excited state 4: excitation energy (eV) = 1.5621
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Total energy for state 4: -154.57235200 au
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<S**2> : 0.0116
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S( 1) --> S( 2) amplitude = -0.7018 alpha
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S( 2) --> S( 1) amplitude = 0.7018 alpha
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Excited state 5: excitation energy (eV) = 4.6410
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Total energy for state 5: -154.45920372 au
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<S**2> : 1.0085
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S( 2) --> V( 1) amplitude = 0.9587 alpha
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S( 2) --> V( 14) amplitude = -0.2572 alpha
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Excited state 6: excitation energy (eV) = 4.6410
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Total energy for state 6: -154.45920372 au
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<S**2> : 1.0085
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S( 1) --> V( 1) amplitude = 0.9587 alpha
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S( 1) --> V( 14) amplitude = -0.2572 alpha
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Excited state 7: excitation energy (eV) = 4.9903
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Total energy for state 7: -154.44636808 au
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<S**2> : 1.0116
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S( 1) --> V( 2) amplitude = 0.6576 alpha
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S( 1) --> V( 8) amplitude = 0.2261 alpha
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S( 2) --> V( 3) amplitude = 0.6576 alpha
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S( 2) --> V( 9) amplitude = 0.2261 alpha
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Excited state 8: excitation energy (eV) = 5.0441
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Total energy for state 8: -154.44439059 au
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<S**2> : 1.0083
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S( 1) --> V( 2) amplitude = 0.6629 alpha
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S( 1) --> V( 8) amplitude = 0.2110 alpha
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S( 2) --> V( 3) amplitude = -0.6629 alpha
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S( 2) --> V( 9) amplitude = -0.2110 alpha
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Excited state 9: excitation energy (eV) = 5.1122
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Total energy for state 9: -154.44188469 au
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<S**2> : 1.0078
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S( 1) --> V( 3) amplitude = 0.6603 alpha
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S( 1) --> V( 9) amplitude = 0.2333 alpha
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S( 2) --> V( 2) amplitude = 0.6603 alpha
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S( 2) --> V( 8) amplitude = 0.2333 alpha
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Excited state 10: excitation energy (eV) = 5.1632
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Total energy for state 10: -154.44001321 au
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<S**2> : 1.0061
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S( 1) --> V( 3) amplitude = -0.6658 alpha
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S( 1) --> V( 9) amplitude = -0.2182 alpha
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S( 2) --> V( 2) amplitude = 0.6658 alpha
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S( 2) --> V( 8) amplitude = 0.2182 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 665.03s
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System time 0.00s
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Wall time 668.31s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.268 -10.267 -10.267 -10.267 -0.974 -0.731 -0.731 -0.598
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.593 -0.469 -0.467 -0.432 -0.432 -0.246 -0.246
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2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.014 0.023 0.023 0.039 0.067 0.076 0.079 0.086
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4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
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0.088 0.088 0.095 0.095 0.106 0.110 0.118 0.118
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5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
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0.136 0.152 0.187 0.187 0.204 0.209 0.209 0.231
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.235 0.252 0.272 0.278 0.278 0.289 0.289 0.289
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3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
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0.291 0.308 0.341 0.344 0.344 0.346 0.366 0.366
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1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
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0.386 0.404 0.404 0.424 0.425 0.425 0.430 0.439
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10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g
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0.447 0.452 0.460 0.460 0.482 0.507 0.519 0.523
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3 A2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
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0.523 0.546 0.596 0.609 0.609 0.616 0.657 0.664
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5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
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0.664 0.668 0.680 0.680 0.711 0.757 0.770 0.770
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15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
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0.791 0.794 0.819 0.841 0.846 0.846 0.848 0.859
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2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu
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0.859 0.893 0.903 0.925 0.932 0.932 0.959 0.959
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17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
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0.969 1.010 1.010 1.017 1.029 1.044 1.047 1.083
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12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
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1.086 1.086 1.095 1.115 1.115 1.149 1.154 1.154
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20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
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1.183 1.183 1.229 1.229 1.266 1.291 1.319 1.319
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21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
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1.322 1.325 1.397 1.397 1.410 1.420 1.442 1.458
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17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
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1.458 1.530 1.569 1.576 1.576 1.586 1.647 1.664
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11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
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1.664 1.693 1.710 1.710 1.721 1.730 1.801 1.820
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25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
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1.820 1.824 1.824 1.841 1.911 1.911 1.911 1.943
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13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
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1.948 2.018 2.052 2.052 2.096 2.096 2.184 2.220
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9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
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2.226 2.231 2.231 2.402 2.428 2.472 2.509 2.661
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9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
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|
2.661 2.721 2.725 2.868 2.868 2.883 2.894 2.957
|
|
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
|
2.975 2.982 2.993 3.028 3.028 3.112 3.138 3.138
|
|
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
|
3.232 3.232 3.270 3.290 3.305 3.318 3.318 3.320
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
|
|
3.349 3.363 3.363 3.471 3.508 3.508 3.547 3.547
|
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu
|
|
3.547 3.587 3.651 3.670 3.674 3.674 3.675 3.675
|
|
34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu 19 Eg 19 Eg
|
|
3.705 3.752 3.752 3.785 3.841 3.848 3.916 3.923
|
|
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
|
|
3.923 3.968 3.968 4.044 4.044 4.064 4.095 4.097
|
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
|
|
4.210 4.294 4.294 4.309 4.309 4.364 4.381 4.388
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
|
4.492 4.492 4.528 4.589 4.715 4.715 4.733 4.792
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
|
|
4.805 4.808 4.862 4.880 4.880 5.083 5.087 5.204
|
|
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
|
|
5.250 5.250 5.366 5.366 5.496 5.584 5.621 5.621
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
|
5.688 5.925 5.976 5.976 6.153 6.588 6.588 6.825
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
|
7.338 14.229 15.012 16.413 16.413
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.260 -10.260 -10.260 -10.259 -0.951 -0.705 -0.705 -0.590
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.578 -0.456 -0.424 -0.424 -0.383
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
-0.028 -0.028 0.013 0.023 0.023 0.038 0.066 0.078
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
|
0.085 0.088 0.088 0.099 0.099 0.107 0.107 0.110
|
|
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g
|
|
0.117 0.117 0.151 0.181 0.186 0.186 0.206 0.215
|
|
6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
|
|
0.215 0.235 0.237 0.251 0.271 0.280 0.280 0.291
|
|
8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g
|
|
0.293 0.293 0.299 0.310 0.342 0.348 0.348 0.361
|
|
3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
|
|
0.373 0.373 0.385 0.406 0.406 0.429 0.429 0.435
|
|
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g
|
|
0.439 0.439 0.452 0.453 0.461 0.461 0.492 0.504
|
|
4 A2u 4 B2g 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
|
|
0.522 0.530 0.530 0.546 0.594 0.609 0.609 0.616
|
|
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
|
|
0.658 0.666 0.666 0.670 0.690 0.690 0.716 0.770
|
|
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
|
|
0.772 0.772 0.803 0.815 0.832 0.843 0.850 0.850
|
|
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
|
|
0.853 0.860 0.860 0.896 0.910 0.935 0.941 0.941
|
|
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
|
|
0.967 0.967 0.974 1.016 1.016 1.019 1.032 1.049
|
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
|
1.052 1.083 1.088 1.088 1.099 1.130 1.130 1.155
|
|
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
|
|
1.161 1.161 1.183 1.183 1.231 1.240 1.270 1.292
|
|
10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
|
|
1.323 1.323 1.329 1.335 1.402 1.402 1.415 1.427
|
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
|
|
1.451 1.481 1.481 1.532 1.582 1.585 1.585 1.595
|
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
|
1.663 1.674 1.674 1.696 1.722 1.722 1.740 1.740
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
|
|
1.813 1.827 1.827 1.837 1.837 1.852 1.917 1.923
|
|
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
|
|
1.923 1.951 1.955 2.026 2.064 2.064 2.100 2.100
|
|
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
|
2.199 2.226 2.239 2.239 2.246 2.424 2.437 2.474
|
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
|
|
2.536 2.674 2.674 2.728 2.733 2.901 2.901 2.904
|
|
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u
|
|
2.909 2.973 2.998 3.008 3.016 3.034 3.034 3.125
|
|
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
|
|
3.154 3.154 3.253 3.253 3.277 3.293 3.327 3.332
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
|
|
3.338 3.338 3.368 3.385 3.385 3.482 3.526 3.526
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
|
3.559 3.560 3.560 3.610 3.676 3.682 3.691 3.691
|
|
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu
|
|
3.697 3.697 3.715 3.763 3.763 3.792 3.852 3.855
|
|
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
|
|
3.941 3.948 3.948 3.971 3.971 4.049 4.049 4.075
|
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
|
4.119 4.123 4.228 4.297 4.297 4.323 4.323 4.372
|
|
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
|
4.391 4.410 4.510 4.510 4.537 4.593 4.720 4.720
|
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
|
4.735 4.796 4.808 4.822 4.880 4.880 4.884 5.091
|
|
15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
|
|
5.097 5.202 5.264 5.264 5.372 5.372 5.498 5.589
|
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
|
5.624 5.624 5.691 5.943 5.982 5.982 6.156 6.592
|
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
|
6.592 6.829 7.342 14.239 15.024 16.423 16.423
|
|
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 -0.467759 0.527750
|
|
2 C -0.467759 0.527750
|
|
3 C -0.467759 0.527750
|
|
4 C -0.467759 0.527750
|
|
5 H 0.467759 -0.027750
|
|
6 H 0.467759 -0.027750
|
|
7 H 0.467759 -0.027750
|
|
8 H 0.467759 -0.027750
|
|
--------------------------------------------------------
|
|
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 -21.9425 XY -0.0000 YY -21.9425
|
|
XZ 0.0000 YZ -0.0000 ZZ -27.2717
|
|
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 -112.1669 XXXY -0.0000 XXYY -46.1920
|
|
XYYY -0.0000 YYYY -112.1669 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -31.0118 XYZZ -0.0000 YYZZ -31.0118
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.8600
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2207:23:242021MonMar2207:23:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
|
|
|
|
Total job time: 799.18s(wall), 795.21s(cpu)
|
|
Mon Mar 22 07:23:24 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
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