601 lines
33 KiB
Plaintext
601 lines
33 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_td_pbe0_avqz.inp
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qchem AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/
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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 1 13:20:03 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem25288//
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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-PBE0
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = PBE0
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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 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 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) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 9126 shell pairs
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There are 126486 function pairs ( 204852 Cartesian)
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Smallest overlap matrix eigenvalue = 6.08E-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 = 1.349E-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 = 0.0000000022 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: 0.2500 Hartree-Fock + 0.7500 PBE
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Correlation: 1.0000 PBE
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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 -155.3723397187 6.60e-03
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2 -154.4466107408 6.89e-04
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3 -154.4362152866 7.44e-04
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4 -154.5100410256 4.66e-05
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5 -154.5102991364 1.09e-05
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6 -154.5103145934 1.85e-06
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7 -154.5103155344 5.43e-07
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8 -154.5103156158 1.57e-07
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9 -154.5103156217 2.38e-08
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10 -154.5103156211 2.41e-09
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11 -154.5103156204 3.22e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1057.26s wall 1058.00s
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<S^2> = 2.006173209
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SCF energy in the final basis set = -154.5103156204
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Total energy in the final basis set = -154.5103156204
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 8 0.001443 0.000276
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2 0 8 0.000136 0.000035
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3 3 5 0.000020 0.000010
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4 7 1 0.000016 0.000012
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5 6 2 0.000102 0.000094
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6 7 1 0.000017 0.000013
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7 7 1 0.000004 0.000001
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8 8 0 0.000003 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) = -0.5940
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Total energy for state 1: -154.53214416 au
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<S**2> : 0.0127
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S( 2) --> S( 1) amplitude = 0.9942 alpha
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Excited state 2: excitation energy (eV) = 1.0878
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Total energy for state 2: -154.47033869 au
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<S**2> : 2.0015
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S( 1) --> S( 1) amplitude = 0.6599 alpha
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S( 2) --> S( 2) amplitude = 0.7453 alpha
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Excited state 3: excitation energy (eV) = 1.7022
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Total energy for state 3: -154.44775956 au
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<S**2> : 0.0209
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S( 1) --> S( 1) amplitude = 0.7486 alpha
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S( 2) --> S( 2) amplitude = -0.6604 alpha
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Excited state 4: excitation energy (eV) = 3.4876
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Total energy for state 4: -154.38214915 au
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<S**2> : 0.0192
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S( 1) --> S( 2) amplitude = 0.9895 alpha
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Excited state 5: excitation energy (eV) = 3.7018
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Total energy for state 5: -154.37427535 au
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<S**2> : 1.0066
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S( 2) --> V( 1) amplitude = 0.9905 alpha
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Excited state 6: excitation energy (eV) = 3.9483
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Total energy for state 6: -154.36521654 au
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<S**2> : 1.0066
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S( 2) --> V( 2) amplitude = 0.9630 alpha
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S( 2) --> V( 7) amplitude = 0.2282 alpha
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Excited state 7: excitation energy (eV) = 4.0847
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Total energy for state 7: -154.36020478 au
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<S**2> : 1.0067
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S( 2) --> V( 3) amplitude = 0.9826 alpha
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S( 2) --> V( 9) amplitude = 0.1749 alpha
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Excited state 8: excitation energy (eV) = 4.1592
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Total energy for state 8: -154.35746898 au
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<S**2> : 1.0108
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D( 13) --> S( 1) amplitude = -0.9906
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 4059.82s
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System time 0.00s
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Wall time 4065.29s
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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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-10.249 -10.248 -10.248 -10.248 -0.914 -0.713 -0.640 -0.542
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.001 0.011 0.013 0.031 0.037 0.038 0.056 0.058
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5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
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0.061 0.066 0.067 0.068 0.082 0.084 0.091 0.094
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5 B3u 2 B2g 2 B3g 5 B2u 8 Ag 4 B1g 6 B3u 6 B2u
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0.103 0.124 0.128 0.150 0.152 0.163 0.173 0.175
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2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
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0.183 0.185 0.207 0.209 0.212 0.214 0.220 0.220
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6 B1g 10 Ag 4 B1u 9 B3u 11 Ag 3 B2g 9 B2u 3 B3g
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0.226 0.244 0.251 0.252 0.256 0.263 0.264 0.277
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7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 3 Au 12 Ag 5 B1u
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0.298 0.311 0.314 0.327 0.328 0.338 0.339 0.347
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13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u 12 B3u 12 B2u
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0.349 0.360 0.362 0.363 0.366 0.373 0.375 0.398
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4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u
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0.412 0.412 0.437 0.439 0.444 0.446 0.463 0.476
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14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u
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0.489 0.492 0.498 0.511 0.536 0.537 0.555 0.557
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15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 8 B1u 6 Au
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0.570 0.574 0.576 0.602 0.607 0.615 0.633 0.646
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7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 8 B2g
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0.646 0.648 0.665 0.683 0.688 0.692 0.695 0.720
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17 B3u 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u
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0.720 0.745 0.748 0.749 0.754 0.758 0.759 0.794
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21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 22 Ag 7 Au 8 Au
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0.814 0.821 0.833 0.839 0.868 0.870 0.872 0.876
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20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 21 B3u 10 B3g 10 B2g
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0.881 0.888 0.904 0.930 0.953 0.953 0.968 0.992
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21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
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1.000 1.009 1.019 1.031 1.033 1.033 1.035 1.047
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9 Au 25 Ag 21 B1g 23 B2u 11 B2g 23 B3u 11 B3g 10 Au
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1.059 1.080 1.083 1.109 1.120 1.134 1.138 1.153
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24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
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1.158 1.167 1.172 1.208 1.209 1.234 1.240 1.251
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25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
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1.264 1.275 1.310 1.321 1.357 1.372 1.385 1.386
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13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u
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1.387 1.438 1.460 1.469 1.473 1.491 1.502 1.516
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14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
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1.541 1.547 1.566 1.590 1.604 1.636 1.647 1.652
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29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g
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1.660 1.670 1.683 1.688 1.713 1.715 1.727 1.740
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30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
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1.745 1.793 1.828 1.862 1.877 1.878 1.888 1.898
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15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
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1.903 1.916 1.926 1.929 1.936 1.938 1.944 1.950
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17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag
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1.961 1.967 1.968 1.969 2.013 2.015 2.017 2.047
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33 B2u 31 B1g 16 Au 37 Ag 20 B1u 32 B1g 18 B3g 38 Ag
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2.059 2.060 2.093 2.098 2.100 2.131 2.137 2.137
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18 B2g 19 B3g 17 Au 34 B3u 39 Ag 35 B3u 19 B2g 34 B2u
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2.147 2.164 2.202 2.207 2.211 2.223 2.246 2.246
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21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u 21 B2g 40 Ag
|
|
2.246 2.251 2.256 2.273 2.274 2.274 2.281 2.299
|
|
33 B1g 20 B3g 37 B2u 23 B1u 21 B3g 37 B3u 18 Au 38 B3u
|
|
2.345 2.354 2.376 2.377 2.387 2.402 2.407 2.447
|
|
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
|
|
2.464 2.482 2.492 2.523 2.537 2.549 2.564 2.585
|
|
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
|
|
2.594 2.612 2.615 2.646 2.646 2.653 2.662 2.666
|
|
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
|
|
2.729 2.735 2.795 2.838 2.850 2.873 2.895 2.900
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
|
2.908 2.931 2.945 2.956 2.972 3.006 3.016 3.041
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
|
3.065 3.086 3.166 3.194 3.241 3.264 3.293 3.304
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
3.323 3.358 3.372 3.378 3.399 3.401 3.402 3.439
|
|
45 B2u 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 24 Au 47 B3u
|
|
3.487 3.536 3.545 3.572 3.573 3.638 3.643 3.666
|
|
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
|
3.667 3.724 3.725 3.759 3.762 3.766 3.805 3.812
|
|
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
|
|
3.832 3.880 3.900 3.984 3.986 3.987 4.020 4.077
|
|
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
|
|
4.097 4.105 4.110 4.142 4.153 4.214 4.250 4.252
|
|
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
|
|
4.311 4.350 4.376 4.381 4.395 4.420 4.435 4.545
|
|
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
|
|
4.632 4.648 4.728 4.762 4.766 4.768 4.938 4.981
|
|
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
|
4.991 5.101 5.136 5.289 5.345 5.356 5.438 5.469
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
5.520 5.550 5.603 5.663 5.674 5.694 5.805 5.815
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
|
5.831 5.846 5.860 5.875 5.924 5.982 5.998 6.007
|
|
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u
|
|
6.010 6.032 6.057 6.119 6.133 6.138 6.166 6.197
|
|
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
|
|
6.210 6.239 6.247 6.252 6.270 6.292 6.332 6.344
|
|
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
|
|
6.368 6.373 6.404 6.407 6.415 6.450 6.490 6.491
|
|
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
|
|
6.510 6.525 6.553 6.561 6.603 6.629 6.647 6.676
|
|
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
|
6.700 6.726 6.738 6.761 6.772 6.805 6.821 6.862
|
|
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
|
6.884 6.913 6.926 6.962 7.002 7.063 7.104 7.121
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
|
7.133 7.190 7.213 7.236 7.250 7.287 7.343 7.388
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
7.440 7.478 7.501 7.514 7.521 7.582 7.602 7.639
|
|
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
|
7.691 7.733 7.765 7.781 7.863 7.906 7.954 7.960
|
|
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
|
|
7.973 8.095 8.138 8.141 8.213 8.215 8.248 8.318
|
|
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
|
|
8.335 8.405 8.411 8.412 8.434 8.511 8.545 8.625
|
|
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
|
8.674 8.685 8.743 8.766 8.792 8.896 8.906 8.932
|
|
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
|
|
8.941 9.106 9.132 9.139 9.145 9.184 9.215 9.226
|
|
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
|
|
9.291 9.313 9.324 9.377 9.427 9.469 9.517 9.565
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
9.599 9.706 9.757 9.789 9.815 9.855 9.875 10.008
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
10.187 10.257 10.259 10.332 10.344 10.430 10.447 10.611
|
|
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
10.769 10.857 11.005 11.107 11.279 11.308 11.361 12.213
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
12.383 12.883 13.010 13.763 25.137 25.298 25.404 25.626
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.241 -10.241 -10.240 -10.240 -0.889 -0.684 -0.615 -0.533
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.523 -0.409 -0.403 -0.334 -0.329
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.103 -0.035 0.006 0.015 0.017 0.034 0.050 0.061
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.066 0.066 0.072 0.076 0.081 0.086 0.087 0.087
|
|
5 B3u 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
|
|
0.094 0.097 0.130 0.134 0.135 0.158 0.160 0.173
|
|
6 B3u 6 B2u 5 B1g 2 Au 7 B3u 8 B3u 9 Ag 7 B2u
|
|
0.181 0.184 0.188 0.191 0.213 0.217 0.221 0.223
|
|
8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 11 Ag 4 B1u 9 B2u
|
|
0.226 0.235 0.236 0.249 0.261 0.261 0.264 0.270
|
|
3 B2g 7 B1g 3 B3g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
|
|
0.285 0.291 0.302 0.317 0.318 0.334 0.338 0.349
|
|
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u
|
|
0.350 0.354 0.360 0.369 0.371 0.374 0.375 0.381
|
|
11 B2u 12 B2u 4 Au 13 B3u 5 B3g 5 B2g 5 Au 10 B1g
|
|
0.387 0.412 0.419 0.422 0.444 0.446 0.452 0.454
|
|
13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g
|
|
0.467 0.484 0.497 0.501 0.516 0.534 0.541 0.557
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
0.574 0.578 0.582 0.585 0.588 0.610 0.614 0.624
|
|
8 B1u 6 Au 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
|
|
0.641 0.652 0.652 0.658 0.675 0.691 0.700 0.704
|
|
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u
|
|
0.708 0.725 0.732 0.753 0.753 0.757 0.759 0.765
|
|
18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g
|
|
0.770 0.802 0.821 0.828 0.847 0.854 0.876 0.882
|
|
7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
|
|
0.883 0.886 0.887 0.898 0.916 0.938 0.960 0.960
|
|
11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
|
|
0.974 0.997 1.012 1.015 1.024 1.038 1.038 1.059
|
|
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g
|
|
1.060 1.065 1.068 1.089 1.099 1.113 1.130 1.140
|
|
10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
|
1.154 1.167 1.172 1.181 1.193 1.217 1.221 1.245
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag
|
|
1.249 1.268 1.283 1.284 1.321 1.329 1.370 1.381
|
|
23 B1g 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u
|
|
1.392 1.397 1.398 1.457 1.469 1.487 1.493 1.497
|
|
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u
|
|
1.507 1.522 1.547 1.560 1.572 1.598 1.608 1.647
|
|
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u
|
|
1.656 1.660 1.667 1.676 1.696 1.697 1.718 1.729
|
|
27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g
|
|
1.736 1.749 1.753 1.805 1.842 1.863 1.886 1.889
|
|
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
|
|
1.890 1.908 1.919 1.924 1.930 1.943 1.944 1.946
|
|
32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g
|
|
1.955 1.963 1.966 1.973 1.979 1.982 2.021 2.030
|
|
19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
|
|
2.037 2.050 2.077 2.085 2.105 2.108 2.118 2.141
|
|
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
|
|
2.156 2.163 2.163 2.176 2.216 2.219 2.232 2.236
|
|
34 B2u 21 B1u 19 B2g 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
|
|
2.256 2.263 2.266 2.266 2.275 2.286 2.289 2.297
|
|
33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
|
2.307 2.315 2.360 2.362 2.389 2.392 2.402 2.420
|
|
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
|
2.428 2.470 2.474 2.497 2.509 2.540 2.554 2.566
|
|
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
|
2.574 2.609 2.610 2.623 2.628 2.653 2.661 2.668
|
|
36 B1g 23 B3g 21 Au 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u
|
|
2.669 2.687 2.741 2.748 2.802 2.844 2.869 2.883
|
|
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
|
2.902 2.917 2.917 2.939 2.953 2.974 2.979 3.019
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
3.028 3.055 3.073 3.103 3.181 3.203 3.264 3.273
|
|
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
|
3.310 3.329 3.335 3.364 3.380 3.406 3.409 3.417
|
|
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
|
|
3.419 3.451 3.501 3.561 3.568 3.589 3.600 3.648
|
|
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
|
3.651 3.678 3.680 3.731 3.733 3.764 3.769 3.781
|
|
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
|
|
3.824 3.827 3.864 3.889 3.910 4.001 4.002 4.007
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g
|
|
4.041 4.102 4.113 4.117 4.123 4.147 4.158 4.231
|
|
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
|
|
4.259 4.269 4.329 4.358 4.398 4.401 4.401 4.423
|
|
53 Ag 28 Au 30 B3g 54 Ag 30 B2g 49 B1g 29 Au 52 B2u
|
|
4.439 4.551 4.637 4.655 4.745 4.777 4.785 4.788
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
4.944 4.992 4.999 5.111 5.140 5.296 5.371 5.374
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
5.468 5.486 5.538 5.565 5.634 5.685 5.702 5.727
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
5.819 5.842 5.851 5.873 5.885 5.905 5.935 6.005
|
|
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
|
|
6.008 6.032 6.037 6.075 6.107 6.147 6.158 6.161
|
|
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
|
6.192 6.225 6.232 6.264 6.274 6.276 6.303 6.309
|
|
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
|
|
6.355 6.364 6.382 6.393 6.423 6.427 6.432 6.465
|
|
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
6.507 6.511 6.531 6.538 6.564 6.574 6.622 6.652
|
|
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u
|
|
6.659 6.695 6.710 6.733 6.755 6.769 6.794 6.826
|
|
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
|
6.833 6.878 6.908 6.939 6.945 6.985 7.021 7.088
|
|
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
|
7.132 7.139 7.152 7.220 7.237 7.264 7.277 7.291
|
|
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
|
7.365 7.419 7.444 7.488 7.510 7.524 7.539 7.605
|
|
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
|
7.612 7.642 7.717 7.761 7.770 7.787 7.865 7.921
|
|
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
7.960 7.961 7.995 8.110 8.139 8.150 8.216 8.220
|
|
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
|
8.247 8.324 8.340 8.407 8.421 8.430 8.438 8.534
|
|
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
|
|
8.549 8.630 8.678 8.686 8.752 8.787 8.793 8.896
|
|
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
|
8.906 8.933 8.942 9.107 9.136 9.142 9.146 9.192
|
|
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
|
|
9.216 9.232 9.295 9.317 9.326 9.391 9.431 9.472
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
9.523 9.569 9.599 9.711 9.762 9.801 9.814 9.858
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
9.879 10.006 10.199 10.258 10.271 10.333 10.345 10.433
|
|
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
|
10.446 10.610 10.771 10.858 11.009 11.121 11.281 11.309
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
11.362 12.213 12.383 12.883 13.010 13.763 25.148 25.308
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
25.414 25.638
|
|
79 B1g 80 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.704380 0.492411
|
|
2 C -0.704380 0.492411
|
|
3 C -0.704380 0.492411
|
|
4 C -0.704380 0.492411
|
|
5 H 0.704380 0.007589
|
|
6 H 0.704380 0.007589
|
|
7 H 0.704380 0.007589
|
|
8 H 0.704380 0.007589
|
|
--------------------------------------------------------
|
|
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 -20.7696 XY 0.0000 YY -22.6124
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.2028
|
|
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 -134.7183 XXXY -0.0000 XXYY -32.7242
|
|
XYYY -0.0000 YYYY -116.9317 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -32.6162 XYZZ -0.0000 YYZZ -29.8638
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.5447
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar114:45:292021MonMar114:45:292021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
|
|
|
Total job time: 5126.52s(wall), 5119.85s(cpu)
|
|
Mon Mar 1 14:45:29 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|