626 lines
34 KiB
Plaintext
626 lines
34 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M06-2X_avqz.inp
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qchem CBD_sf_td_M06-2X_avqz.inp_36835.0 /mnt/beegfs/tmpdir/qchem36835/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avqz.inp_36835.0 /mnt/beegfs/tmpdir/qchem36835/
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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 Apr 14 12:43:44 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem36835//
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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-M06-2X
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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 = M06-2X
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BASIS = aug-cc-pVQZ
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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-pVQZ
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There are 136 shells and 504 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 9128 shell pairs
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There are 126416 function pairs ( 204748 Cartesian)
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Smallest overlap matrix eigenvalue = 5.72E-07
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Linear dependence detected in AO basis
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Tighter screening thresholds may be required for diffuse basis sets
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Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
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Number of orthogonalized atomic orbitals = 503
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Maximum deviation from orthogonality = 3.302E-10
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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: 0.5400 Hartree-Fock + 1.0000 M06-2X
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Correlation: 1.0000 M06-2X
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Using SG-3 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 -155.7802037015 6.79e-03
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2 -154.6076541970 6.09e-04
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3 -154.6232825393 4.88e-04
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4 -154.6528136628 5.34e-05
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5 -154.6531990877 7.91e-06
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6 -154.6532107402 2.38e-06
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7 -154.6532120609 5.59e-07
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8 -154.6532121522 1.00e-07
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9 -154.6532121562 8.68e-09
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10 -154.6532121552 1.29e-09
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11 -154.6532121540 1.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1166.15s wall 1167.00s
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<S^2> = 2.005217366
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SCF energy in the final basis set = -154.6532121540
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Total energy in the final basis set = -154.6532121540
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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 0.003485 0.000763
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2 0 10 0.000657 0.000087
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3 0 10 0.000169 0.000029
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4 2 8 0.000047 0.000012
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5 6 4 0.000021 0.000007
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6 6 4 0.000010 0.000003
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7 10 0 0.000004 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) = -0.4847
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Total energy for state 1: -154.67102565 au
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<S**2> : 0.0474
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S( 1) --> S( 1) amplitude = 0.6841 alpha
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S( 2) --> S( 2) amplitude = -0.6841 alpha
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Excited state 2: excitation energy (eV) = -0.4055
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Total energy for state 2: -154.66811438 au
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<S**2> : 2.0137
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S( 1) --> S( 1) amplitude = 0.6916 alpha
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S( 2) --> S( 2) amplitude = 0.6916 alpha
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Excited state 3: excitation energy (eV) = 0.9231
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Total energy for state 3: -154.61928991 au
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<S**2> : 0.0152
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S( 1) --> S( 2) amplitude = 0.6992 alpha
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S( 2) --> S( 1) amplitude = 0.6992 alpha
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Excited state 4: excitation energy (eV) = 1.1221
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Total energy for state 4: -154.61197632 au
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<S**2> : 0.0119
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S( 1) --> S( 2) amplitude = -0.7003 alpha
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S( 2) --> S( 1) amplitude = 0.7003 alpha
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Excited state 5: excitation energy (eV) = 4.2251
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Total energy for state 5: -154.49794254 au
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<S**2> : 1.0085
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S( 2) --> V( 1) amplitude = 0.9439 alpha
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S( 2) --> V( 7) amplitude = -0.2138 alpha
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S( 2) --> V( 12) amplitude = 0.2092 alpha
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Excited state 6: excitation energy (eV) = 4.2251
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Total energy for state 6: -154.49794254 au
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<S**2> : 1.0085
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S( 1) --> V( 1) amplitude = 0.9439 alpha
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S( 1) --> V( 7) amplitude = -0.2138 alpha
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S( 1) --> V( 12) amplitude = 0.2092 alpha
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Excited state 7: excitation energy (eV) = 4.6073
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Total energy for state 7: -154.48389792 au
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<S**2> : 1.0119
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S( 1) --> V( 2) amplitude = -0.6536 alpha
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S( 1) --> V( 8) amplitude = 0.2289 alpha
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S( 2) --> V( 3) amplitude = 0.6536 alpha
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S( 2) --> V( 9) amplitude = 0.2289 alpha
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Excited state 8: excitation energy (eV) = 4.6676
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Total energy for state 8: -154.48167987 au
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<S**2> : 1.0088
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S( 1) --> V( 2) amplitude = 0.6587 alpha
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S( 1) --> V( 8) amplitude = -0.2143 alpha
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S( 2) --> V( 3) amplitude = 0.6587 alpha
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S( 2) --> V( 9) amplitude = 0.2143 alpha
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Excited state 9: excitation energy (eV) = 4.7681
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Total energy for state 9: -154.47798685 au
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<S**2> : 1.0074
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S( 1) --> V( 3) amplitude = 0.6578 alpha
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S( 1) --> V( 9) amplitude = 0.2334 alpha
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S( 2) --> V( 2) amplitude = -0.6578 alpha
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S( 2) --> V( 8) amplitude = 0.2334 alpha
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Excited state 10: excitation energy (eV) = 4.8214
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Total energy for state 10: -154.47603007 au
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<S**2> : 1.0062
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S( 1) --> V( 3) amplitude = 0.6622 alpha
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S( 1) --> V( 9) amplitude = 0.2188 alpha
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S( 2) --> V( 2) amplitude = 0.6622 alpha
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S( 2) --> V( 8) amplitude = -0.2188 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 5118.68s
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System time 0.00s
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Wall time 5124.29s
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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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-10.559 -10.558 -10.558 -10.558 -0.997 -0.740 -0.740 -0.604
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.597 -0.469 -0.463 -0.429 -0.429 -0.233 -0.233
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2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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-0.003 0.006 0.006 0.024 0.042 0.047 0.057 0.057
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4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 A1g 2 Eg
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0.057 0.066 0.067 0.067 0.085 0.085 0.088 0.089
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2 Eg 1 B2u 5 Eu 5 Eu 6 Eu 6 Eu 4 B1g 6 A1g
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0.101 0.113 0.160 0.160 0.164 0.170 0.170 0.183
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
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0.191 0.194 0.206 0.216 0.223 0.223 0.230 0.230
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3 B2g 5 B1g 8 A1g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg
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0.238 0.254 0.254 0.260 0.263 0.276 0.294 0.294
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||
|
1 B1u 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 10 Eu 10 Eu
|
||
|
0.294 0.302 0.309 0.309 0.317 0.338 0.338 0.339
|
||
|
4 A2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 4 B2u
|
||
|
0.352 0.355 0.367 0.367 0.368 0.368 0.378 0.400
|
||
|
7 B1g 1 A1u 13 Eu 13 Eu 5 Eg 5 Eg 3 A2g 5 A2u
|
||
|
0.415 0.417 0.421 0.421 0.427 0.452 0.456 0.481
|
||
|
4 A2g 8 B1g 14 Eu 14 Eu 9 B1g 11 A1g 5 B2g 15 Eu
|
||
|
0.481 0.508 0.508 0.509 0.563 0.565 0.567 0.582
|
||
|
15 Eu 6 Eg 6 Eg 12 A1g 6 A2u 2 B1u 5 B2u 16 Eu
|
||
|
0.582 0.590 0.592 0.592 0.601 0.619 0.650 0.658
|
||
|
16 Eu 10 B1g 7 Eg 7 Eg 13 A1g 5 A2g 14 A1g 17 Eu
|
||
|
0.658 0.672 0.672 0.685 0.703 0.713 0.713 0.713
|
||
|
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 7 A2u
|
||
|
0.727 0.755 0.759 0.759 0.762 0.774 0.780 0.804
|
||
|
15 A1g 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 2 A1u
|
||
|
0.831 0.831 0.850 0.850 0.884 0.884 0.888 0.898
|
||
|
20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 8 A2u 10 Eg
|
||
|
0.898 0.906 0.933 0.942 0.966 0.971 0.971 1.007
|
||
|
10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 7 A2g
|
||
|
1.015 1.022 1.036 1.045 1.051 1.051 1.057 1.057
|
||
|
17 A1g 8 B2g 7 B2u 3 A1u 23 Eu 23 Eu 24 Eu 24 Eu
|
||
|
1.073 1.073 1.109 1.119 1.132 1.134 1.165 1.179
|
||
|
11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g 8 B2u 10 A2u
|
||
|
1.179 1.179 1.209 1.209 1.225 1.236 1.258 1.280
|
||
|
25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 16 B1g
|
||
|
1.292 1.292 1.351 1.358 1.358 1.395 1.395 1.395
|
||
|
13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 14 Eg 14 Eg 27 Eu
|
||
|
1.395 1.460 1.485 1.488 1.512 1.512 1.522 1.528
|
||
|
27 Eu 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu 4 A1u 20 A1g
|
||
|
1.544 1.573 1.573 1.586 1.613 1.652 1.681 1.683
|
||
|
10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u
|
||
|
1.690 1.697 1.697 1.698 1.711 1.711 1.759 1.759
|
||
|
10 A2g 30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 15 Eg 15 Eg
|
||
|
1.759 1.768 1.874 1.874 1.878 1.878 1.892 1.908
|
||
|
22 A1g 11 B2g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
|
||
|
1.908 1.922 1.928 1.928 1.931 1.931 1.938 1.954
|
||
|
17 Eg 12 B2g 6 B1u 11 B2u 33 Eu 33 Eu 13 A2u 24 A1g
|
||
|
1.963 1.977 1.979 1.999 2.006 2.026 2.039 2.063
|
||
|
20 B1g 5 A1u 25 A1g 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg
|
||
|
2.063 2.108 2.108 2.114 2.118 2.128 2.128 2.161
|
||
|
18 Eg 19 Eg 19 Eg 14 B2g 12 B2u 34 Eu 34 Eu 35 Eu
|
||
|
2.161 2.179 2.216 2.226 2.226 2.239 2.240 2.240
|
||
|
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 26 A1g 20 Eg 20 Eg
|
||
|
2.248 2.260 2.260 2.277 2.277 2.283 2.285 2.332
|
||
|
22 B1g 21 Eg 21 Eg 37 Eu 37 Eu 13 B2u 16 A2u 38 Eu
|
||
|
2.332 2.369 2.369 2.377 2.444 2.444 2.449 2.461
|
||
|
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
|
||
|
2.461 2.468 2.529 2.529 2.548 2.549 2.583 2.584
|
||
|
39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 15 B2g 23 Eg
|
||
|
2.584 2.600 2.631 2.636 2.636 2.648 2.668 2.683
|
||
|
23 Eg 15 B2u 7 A1u 41 Eu 41 Eu 17 A2u 28 A1g 14 A2g
|
||
|
2.691 2.729 2.841 2.850 2.860 2.861 2.886 2.886
|
||
|
24 B1g 16 B2g 25 B1g 17 B2g 15 A2g 29 A1g 42 Eu 42 Eu
|
||
|
2.904 2.907 2.907 2.932 2.967 3.005 3.005 3.031
|
||
|
16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
|
||
|
3.050 3.050 3.215 3.221 3.221 3.230 3.230 3.238
|
||
|
44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 45 Eu 45 Eu 31 A1g
|
||
|
3.303 3.360 3.370 3.370 3.385 3.413 3.413 3.468
|
||
|
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
|
||
|
3.468 3.492 3.492 3.524 3.543 3.549 3.627 3.646
|
||
|
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u
|
||
|
3.655 3.655 3.694 3.710 3.744 3.744 3.751 3.763
|
||
|
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 29 B1g 50 Eu
|
||
|
3.763 3.808 3.871 3.947 3.947 3.964 4.004 4.004
|
||
|
50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g 29 Eg 29 Eg
|
||
|
4.027 4.060 4.082 4.101 4.101 4.151 4.192 4.201
|
||
|
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
|
||
|
4.309 4.309 4.328 4.333 4.337 4.401 4.401 4.550
|
||
|
30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu 52 Eu 53 Eu
|
||
|
4.550 4.554 4.682 4.698 4.698 4.713 4.866 4.891
|
||
|
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
|
||
|
4.988 4.988 5.089 5.189 5.206 5.211 5.298 5.300
|
||
|
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 37 A1g 21 A2u
|
||
|
5.408 5.437 5.458 5.595 5.595 5.606 5.606 5.639
|
||
|
21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg 31 Eg 32 Eg
|
||
|
5.639 5.678 5.767 5.851 5.880 5.913 5.913 5.914
|
||
|
32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 21 B2u
|
||
|
5.936 5.945 5.945 5.970 5.971 5.971 6.044 6.044
|
||
|
24 A2u 33 Eg 33 Eg 23 B2g 58 Eu 58 Eu 34 Eg 34 Eg
|
||
|
6.078 6.081 6.150 6.150 6.180 6.195 6.208 6.222
|
||
|
13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g 22 B2u
|
||
|
6.226 6.248 6.248 6.261 6.261 6.273 6.273 6.350
|
||
|
25 A2u 35 Eg 35 Eg 36 Eg 36 Eg 60 Eu 60 Eu 23 B2u
|
||
|
6.361 6.396 6.416 6.416 6.477 6.485 6.485 6.532
|
||
|
36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
|
||
|
6.555 6.555 6.557 6.580 6.639 6.685 6.685 6.743
|
||
|
62 Eu 62 Eu 25 B2g 41 A1g 12 A1u 63 Eu 63 Eu 26 A2u
|
||
|
6.771 6.771 6.773 6.814 6.840 6.840 6.972 6.972
|
||
|
38 Eg 38 Eg 23 A2g 37 B1g 64 Eu 64 Eu 39 Eg 39 Eg
|
||
|
6.974 6.999 7.008 7.024 7.137 7.137 7.239 7.239
|
||
|
38 B1g 27 A2u 24 B2u 42 A1g 40 Eg 40 Eg 65 Eu 65 Eu
|
||
|
7.270 7.300 7.350 7.350 7.375 7.460 7.504 7.516
|
||
|
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2u 26 B2g
|
||
|
7.529 7.604 7.604 7.682 7.706 7.746 7.746 7.766
|
||
|
43 A1g 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 41 Eg
|
||
|
7.766 7.804 7.975 7.995 8.048 8.100 8.106 8.106
|
||
|
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
|
||
|
8.182 8.182 8.210 8.231 8.300 8.312 8.312 8.381
|
||
|
69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 26 A2g
|
||
|
8.387 8.430 8.480 8.480 8.596 8.596 8.655 8.704
|
||
|
42 B1g 45 A1g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
|
||
|
8.808 8.888 8.901 8.901 8.917 8.932 8.939 8.939
|
||
|
46 A1g 28 B2g 44 Eg 44 Eg 15 A1u 27 A2g 72 Eu 72 Eu
|
||
|
9.000 9.035 9.035 9.092 9.153 9.153 9.323 9.419
|
||
|
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
|
||
|
9.454 9.473 9.502 9.551 9.565 9.565 9.600 9.829
|
||
|
29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu 28 A2g 75 Eu
|
||
|
9.829 9.944 9.944 10.081 10.081 10.179 10.198 10.352
|
||
|
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
|
||
|
10.462 10.623 10.623 10.830 10.994 11.076 11.076 11.858
|
||
|
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
|
||
|
11.992 12.577 12.577 13.441 24.974 25.128 25.162 25.162
|
||
|
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
|
||
|
|
||
|
Beta MOs, Unrestricted
|
||
|
-- Occupied --
|
||
|
-10.556 -10.555 -10.555 -10.555 -0.973 -0.714 -0.714 -0.590
|
||
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
-0.583 -0.449 -0.417 -0.417 -0.384
|
||
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
-- Virtual --
|
||
|
-0.043 -0.043 0.003 0.015 0.015 0.033 0.038 0.054
|
||
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
||
|
0.057 0.069 0.069 0.078 0.078 0.088 0.090 0.092
|
||
|
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 1 B2u
|
||
|
0.094 0.094 0.125 0.146 0.146 0.157 0.168 0.176
|
||
|
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 3 A2u
|
||
|
0.178 0.178 0.190 0.192 0.204 0.205 0.219 0.221
|
||
|
8 Eu 8 Eu 1 B1u 3 B2g 8 A1g 5 B1g 6 B1g 3 Eg
|
||
|
0.221 0.230 0.230 0.239 0.239 0.261 0.268 0.281
|
||
|
3 Eg 9 Eu 9 Eu 4 Eg 4 Eg 2 A2g 9 A1g 4 A2u
|
||
|
0.284 0.296 0.296 0.302 0.305 0.322 0.322 0.332
|
||
|
3 B2u 10 Eu 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu
|
||
|
0.332 0.334 0.339 0.339 0.347 0.363 0.367 0.367
|
||
|
12 Eu 4 B2u 5 Eg 5 Eg 1 A1u 7 B1g 13 Eu 13 Eu
|
||
|
0.395 0.399 0.402 0.419 0.419 0.430 0.432 0.433
|
||
|
3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 11 A1g 4 A2g 9 B1g
|
||
|
0.457 0.477 0.477 0.486 0.506 0.506 0.551 0.570
|
||
|
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
|
||
|
0.575 0.580 0.580 0.590 0.590 0.596 0.599 0.625
|
||
|
5 B2u 7 Eg 7 Eg 16 Eu 16 Eu 13 A1g 10 B1g 5 A2g
|
||
|
0.636 0.651 0.651 0.651 0.651 0.674 0.676 0.699
|
||
|
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 6 B2g 11 B1g 18 Eu
|
||
|
0.699 0.709 0.715 0.737 0.743 0.743 0.744 0.754
|
||
|
18 Eu 7 A2u 15 A1g 3 B1u 19 Eu 19 Eu 6 B2u 7 B2g
|
||
|
0.759 0.789 0.819 0.819 0.838 0.838 0.855 0.855
|
||
|
12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
|
||
|
0.856 0.856 0.861 0.888 0.899 0.909 0.942 0.942
|
||
|
10 Eg 10 Eg 8 A2u 16 A1g 6 A2g 13 B1g 22 Eu 22 Eu
|
||
|
0.947 0.975 1.010 1.010 1.010 1.014 1.039 1.039
|
||
|
14 B1g 3 A1u 7 B2u 7 A2g 17 A1g 8 B2g 11 Eg 11 Eg
|
||
|
1.039 1.039 1.051 1.051 1.091 1.106 1.110 1.111
|
||
|
23 Eu 23 Eu 24 Eu 24 Eu 4 B1u 8 B2u 18 A1g 9 A2u
|
||
|
1.121 1.143 1.143 1.163 1.163 1.163 1.208 1.210
|
||
|
15 B1g 25 Eu 25 Eu 12 Eg 12 Eg 10 A2u 8 A2g 9 B2g
|
||
|
1.213 1.242 1.242 1.260 1.280 1.339 1.339 1.368
|
||
|
19 A1g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
|
||
|
1.368 1.379 1.379 1.417 1.456 1.472 1.474 1.474
|
||
|
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 4 A1u 28 Eu 28 Eu
|
||
|
1.486 1.504 1.510 1.564 1.564 1.588 1.596 1.613
|
||
|
11 A2u 10 B2u 20 A1g 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g
|
||
|
1.662 1.665 1.665 1.674 1.676 1.686 1.695 1.695
|
||
|
5 B1u 30 Eu 30 Eu 19 B1g 12 A2u 10 A2g 31 Eu 31 Eu
|
||
|
1.737 1.737 1.750 1.755 1.857 1.857 1.877 1.877
|
||
|
15 Eg 15 Eg 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu
|
||
|
1.888 1.891 1.891 1.914 1.923 1.923 1.925 1.927
|
||
|
23 A1g 17 Eg 17 Eg 6 B1u 11 B2u 13 A2u 20 B1g 12 B2g
|
||
|
1.931 1.931 1.933 1.948 1.960 1.969 2.001 2.020
|
||
|
33 Eu 33 Eu 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u
|
||
|
2.033 2.037 2.037 2.067 2.103 2.103 2.104 2.104
|
||
|
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 34 Eu 34 Eu
|
||
|
2.112 2.150 2.150 2.183 2.184 2.184 2.215 2.221
|
||
|
14 B2g 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 26 A1g
|
||
|
2.232 2.244 2.244 2.253 2.253 2.258 2.258 2.264
|
||
|
22 B1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
|
||
|
2.295 2.332 2.332 2.335 2.335 2.358 2.413 2.437
|
||
|
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 23 B1g
|
||
|
2.444 2.455 2.455 2.460 2.493 2.493 2.532 2.546
|
||
|
27 A1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g
|
||
|
2.551 2.551 2.569 2.572 2.588 2.630 2.635 2.635
|
||
|
23 Eg 23 Eg 15 B2g 15 B2u 7 A1u 24 B1g 41 Eu 41 Eu
|
||
|
2.645 2.669 2.680 2.689 2.839 2.843 2.857 2.857
|
||
|
17 A2u 28 A1g 14 A2g 16 B2g 25 B1g 15 A2g 29 A1g 42 Eu
|
||
|
2.857 2.862 2.875 2.887 2.887 2.924 2.966 3.000
|
||
|
42 Eu 17 B2g 16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg
|
||
|
3.000 3.015 3.053 3.053 3.222 3.222 3.225 3.234
|
||
|
24 Eg 26 B1g 44 Eu 44 Eu 45 Eu 45 Eu 9 B1u 25 Eg
|
||
|
3.234 3.246 3.292 3.365 3.369 3.391 3.391 3.425
|
||
|
25 Eg 31 A1g 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg
|
||
|
3.425 3.476 3.476 3.504 3.504 3.520 3.533 3.544
|
||
|
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
|
||
|
3.629 3.652 3.663 3.663 3.707 3.714 3.735 3.735
|
||
|
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
|
||
|
3.741 3.780 3.780 3.847 3.875 3.950 3.950 3.962
|
||
|
29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g
|
||
|
3.992 3.992 4.053 4.084 4.089 4.121 4.121 4.154
|
||
|
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
|
||
|
4.191 4.221 4.323 4.323 4.329 4.353 4.385 4.412
|
||
|
10 A1u 34 A1g 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu
|
||
|
4.412 4.572 4.572 4.573 4.688 4.741 4.741 4.758
|
||
|
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
|
||
|
4.861 4.905 5.007 5.007 5.108 5.207 5.269 5.283
|
||
|
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
|
||
|
5.356 5.378 5.461 5.493 5.550 5.674 5.674 5.677
|
||
|
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg
|
||
|
5.677 5.715 5.715 5.771 5.851 5.920 5.961 5.973
|
||
|
31 Eg 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu
|
||
|
5.973 5.994 5.994 6.003 6.004 6.019 6.034 6.034
|
||
|
57 Eu 33 Eg 33 Eg 24 A2u 21 B2u 23 B2g 58 Eu 58 Eu
|
||
|
6.125 6.125 6.157 6.176 6.230 6.239 6.244 6.244
|
||
|
34 Eg 34 Eg 35 B1g 13 B1u 21 A2g 24 B2g 59 Eu 59 Eu
|
||
|
6.253 6.258 6.269 6.285 6.285 6.330 6.330 6.345
|
||
|
22 B2u 25 A2u 39 A1g 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
|
||
|
6.345 6.358 6.464 6.464 6.464 6.500 6.523 6.523
|
||
|
36 Eg 23 B2u 61 Eu 61 Eu 36 B1g 14 B1u 37 Eg 37 Eg
|
||
|
6.553 6.567 6.589 6.614 6.614 6.627 6.706 6.768
|
||
|
40 A1g 22 A2g 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu
|
||
|
6.768 6.811 6.853 6.853 6.856 6.892 6.927 6.927
|
||
|
63 Eu 26 A2u 38 Eg 38 Eg 23 A2g 37 B1g 64 Eu 64 Eu
|
||
|
7.053 7.081 7.081 7.087 7.093 7.117 7.242 7.242
|
||
|
38 B1g 39 Eg 39 Eg 24 B2u 42 A1g 27 A2u 40 Eg 40 Eg
|
||
|
7.316 7.316 7.345 7.405 7.416 7.416 7.495 7.505
|
||
|
65 Eu 65 Eu 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g
|
||
|
7.534 7.570 7.623 7.647 7.647 7.771 7.771 7.772
|
||
|
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 68 Eu 68 Eu 14 A1u
|
||
|
7.777 7.867 7.870 7.870 7.997 8.015 8.064 8.116
|
||
|
15 B1u 40 B1g 41 Eg 41 Eg 27 B2g 28 A2u 44 A1g 25 A2g
|
||
|
8.122 8.122 8.229 8.229 8.229 8.316 8.418 8.418
|
||
|
42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 43 Eg 43 Eg
|
||
|
8.433 8.438 8.458 8.482 8.513 8.513 8.619 8.619
|
||
|
26 A2g 28 B2u 42 B1g 45 A1g 70 Eu 70 Eu 71 Eu 71 Eu
|
||
|
8.669 8.714 8.846 8.918 8.918 8.924 8.944 8.952
|
||
|
16 B1u 43 B1g 46 A1g 44 Eg 44 Eg 28 B2g 27 A2g 15 A1u
|
||
|
8.972 8.972 9.075 9.075 9.075 9.189 9.218 9.218
|
||
|
72 Eu 72 Eu 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
|
||
|
9.364 9.465 9.514 9.552 9.592 9.603 9.640 9.640
|
||
|
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu
|
||
|
9.693 9.880 9.880 10.051 10.051 10.121 10.121 10.219
|
||
|
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
|
||
|
10.232 10.379 10.508 10.670 10.670 10.965 11.065 11.126
|
||
|
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
|
||
|
11.126 11.925 12.117 12.700 12.700 13.545 25.011 25.161
|
||
|
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
|
||
|
25.194 25.194
|
||
|
80 Eu 80 Eu
|
||
|
--------------------------------------------------------------
|
||
|
|
||
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
||
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
--------------------------------------------------------
|
||
|
1 C -1.099329 0.175223
|
||
|
2 C -1.099329 0.175223
|
||
|
3 C -1.099329 0.175223
|
||
|
4 C -1.099329 0.175223
|
||
|
5 H 1.099329 0.324777
|
||
|
6 H 1.099329 0.324777
|
||
|
7 H 1.099329 0.324777
|
||
|
8 H 1.099329 0.324777
|
||
|
--------------------------------------------------------
|
||
|
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 -21.8474 XY 0.0000 YY -21.8474
|
||
|
XZ -0.0000 YZ -0.0000 ZZ -27.3069
|
||
|
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 -110.4946 XXXY 0.0000 XXYY -46.0069
|
||
|
XYYY 0.0000 YYYY -110.4946 XXXZ -0.0000
|
||
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
|
||
|
XXZZ -30.7464 XYZZ -0.0000 YYZZ -30.7464
|
||
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4295
|
||
|
-----------------------------------------------------------------
|
||
|
Archival summary:
|
||
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1414:28:412021WedApr1414:28:412021\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: 6297.58s(wall), 6290.56s(cpu)
|
||
|
Wed Apr 14 14:28:41 2021
|
||
|
|
||
|
*************************************************************
|
||
|
* *
|
||
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
* *
|
||
|
*************************************************************
|
||
|
|
||
|
|