600 lines
33 KiB
Plaintext
600 lines
33 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_td_b3lyp_avqz.inp
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qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_22236.0 /mnt/beegfs/tmpdir/qchem22236/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_22236.0 /mnt/beegfs/tmpdir/qchem22236/
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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 08:13:26 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem22236//
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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-B3LYP
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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 = B3LYP
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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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 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 -155.5135628805 6.62e-03
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2 -154.6239378323 7.75e-04
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3 -154.5902606130 9.20e-04
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4 -154.7049555105 5.47e-05
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5 -154.7052923095 1.24e-05
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6 -154.7053112238 1.80e-06
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7 -154.7053120065 5.63e-07
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8 -154.7053120807 1.50e-07
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9 -154.7053120854 2.88e-08
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10 -154.7053120851 2.64e-09
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11 -154.7053120850 3.29e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1058.70s wall 1059.00s
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<S^2> = 2.005309455
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SCF energy in the final basis set = -154.7053120850
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Total energy in the final basis set = -154.7053120850
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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 0.001174 0.000221
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2 0 8 0.000089 0.000022
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3 5 3 0.000011 0.000005
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4 7 1 0.000008 0.000005
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5 7 1 0.000098 0.000095
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6 7 1 0.000015 0.000012
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7 7 1 0.000005 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) = -0.7182
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Total energy for state 1: -154.73170498 au
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<S**2> : 0.0108
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S( 2) --> S( 1) amplitude = 0.9962 alpha
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Excited state 2: excitation energy (eV) = 0.9849
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Total energy for state 2: -154.66911915 au
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<S**2> : 1.9891
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S( 1) --> S( 1) amplitude = -0.6375 alpha
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S( 2) --> S( 2) amplitude = 0.7662 alpha
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Excited state 3: excitation energy (eV) = 1.4812
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Total energy for state 3: -154.65087954 au
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<S**2> : 0.0299
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S( 1) --> S( 1) amplitude = 0.7686 alpha
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S( 2) --> S( 2) amplitude = 0.6379 alpha
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Excited state 4: excitation energy (eV) = 3.2706
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Total energy for state 4: -154.58512125 au
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<S**2> : 0.0169
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S( 1) --> S( 2) amplitude = 0.9928 alpha
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Excited state 5: excitation energy (eV) = 3.3279
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Total energy for state 5: -154.58301534 au
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<S**2> : 1.0056
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S( 2) --> V( 1) amplitude = 0.9940 alpha
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Excited state 6: excitation energy (eV) = 3.6101
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Total energy for state 6: -154.57264167 au
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<S**2> : 1.0055
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S( 2) --> V( 2) amplitude = 0.9813 alpha
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S( 2) --> V( 8) amplitude = 0.1743 alpha
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Excited state 7: excitation energy (eV) = 3.7158
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Total energy for state 7: -154.56875959 au
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<S**2> : 1.0056
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S( 2) --> V( 3) amplitude = 0.9893 alpha
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Excited state 8: excitation energy (eV) = 4.0620
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Total energy for state 8: -154.55603493 au
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<S**2> : 1.0097
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D( 13) --> S( 1) amplitude = 0.9964
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 3834.70s
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System time 0.00s
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Wall time 3835.79s
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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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-10.197 -10.197 -10.196 -10.196 -0.888 -0.694 -0.622 -0.529
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.526 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155
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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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-0.005 0.004 0.007 0.025 0.031 0.034 0.050 0.054
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5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
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0.054 0.062 0.062 0.063 0.074 0.076 0.084 0.087
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5 B3u 2 B2g 5 B2u 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
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0.097 0.116 0.122 0.144 0.146 0.158 0.166 0.169
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2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
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0.174 0.177 0.199 0.200 0.206 0.206 0.209 0.212
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6 B1g 10 Ag 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g
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0.220 0.234 0.244 0.245 0.250 0.255 0.256 0.271
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7 B1g 8 B1g 10 B3u 4 B3g 4 B2g 3 Au 12 Ag 5 B1u
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0.291 0.304 0.308 0.317 0.322 0.332 0.333 0.341
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13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 12 B3u 11 B2u 12 B2u
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0.344 0.354 0.355 0.356 0.361 0.364 0.367 0.392
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4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u
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0.404 0.405 0.430 0.431 0.438 0.441 0.455 0.468
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11 B1g 14 B3u 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u
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0.481 0.484 0.490 0.502 0.523 0.533 0.546 0.549
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15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
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0.560 0.560 0.567 0.594 0.594 0.601 0.624 0.635
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14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
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0.637 0.637 0.655 0.670 0.677 0.684 0.687 0.710
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8 B2g 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 21 Ag
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0.711 0.734 0.736 0.737 0.741 0.745 0.747 0.782
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18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au
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0.802 0.808 0.823 0.830 0.858 0.858 0.860 0.864
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20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 11 B1u 10 B3g 10 B2g
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0.869 0.880 0.885 0.919 0.940 0.941 0.955 0.981
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21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
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0.989 0.998 1.003 1.020 1.021 1.022 1.024 1.036
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9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
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1.048 1.067 1.070 1.099 1.111 1.121 1.124 1.140
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24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
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1.147 1.156 1.159 1.196 1.197 1.224 1.226 1.241
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25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
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1.254 1.260 1.296 1.309 1.346 1.360 1.373 1.374
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13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u
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1.375 1.424 1.448 1.457 1.460 1.477 1.488 1.502
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14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag
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1.527 1.535 1.548 1.573 1.591 1.623 1.636 1.639
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29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g
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1.646 1.654 1.671 1.674 1.696 1.702 1.712 1.726
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30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
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1.729 1.783 1.816 1.846 1.863 1.863 1.872 1.887
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15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
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1.892 1.900 1.911 1.917 1.922 1.924 1.933 1.942
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17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag
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1.946 1.951 1.954 1.958 2.000 2.003 2.007 2.034
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33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
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2.044 2.047 2.077 2.087 2.088 2.117 2.119 2.126
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19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u
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2.136 2.151 2.192 2.193 2.199 2.208 2.230 2.235
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21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
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2.237 2.240 2.242 2.257 2.260 2.263 2.266 2.285
|
|
21 B2g 20 B3g 37 B2u 23 B1u 37 B3u 21 B3g 18 Au 38 B3u
|
|
2.333 2.342 2.362 2.363 2.370 2.387 2.397 2.432
|
|
22 B2g 38 B2u 41 Ag 34 B1g 39 B2u 19 Au 22 B3g 35 B1g
|
|
2.450 2.472 2.476 2.512 2.526 2.534 2.550 2.572
|
|
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
|
|
2.583 2.597 2.603 2.630 2.633 2.641 2.648 2.655
|
|
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
|
|
2.713 2.721 2.780 2.820 2.839 2.856 2.878 2.887
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
|
2.895 2.916 2.928 2.946 2.958 2.995 3.005 3.028
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
|
3.048 3.075 3.155 3.183 3.231 3.251 3.282 3.293
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
3.310 3.340 3.357 3.365 3.384 3.389 3.391 3.426
|
|
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u
|
|
3.474 3.525 3.531 3.560 3.561 3.624 3.624 3.655
|
|
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u 44 B1g 28 B1u
|
|
3.657 3.706 3.709 3.742 3.742 3.753 3.789 3.799
|
|
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
|
|
3.817 3.857 3.885 3.970 3.973 3.974 4.008 4.064
|
|
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
|
|
4.083 4.085 4.089 4.121 4.136 4.200 4.231 4.238
|
|
52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
|
|
4.298 4.331 4.364 4.368 4.375 4.403 4.417 4.524
|
|
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
|
|
4.617 4.628 4.716 4.743 4.747 4.748 4.920 4.961
|
|
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
|
4.976 5.087 5.121 5.274 5.332 5.343 5.423 5.455
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
5.506 5.533 5.585 5.648 5.656 5.679 5.785 5.800
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
|
5.813 5.832 5.846 5.853 5.906 5.970 5.975 5.978
|
|
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag
|
|
5.994 6.005 6.029 6.097 6.115 6.117 6.153 6.176
|
|
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
|
|
6.196 6.219 6.227 6.230 6.236 6.277 6.319 6.322
|
|
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
|
|
6.348 6.350 6.381 6.386 6.394 6.427 6.468 6.477
|
|
60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
|
|
6.483 6.513 6.532 6.545 6.575 6.611 6.633 6.657
|
|
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
|
6.677 6.710 6.717 6.736 6.758 6.781 6.800 6.842
|
|
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
|
6.864 6.890 6.909 6.940 6.979 7.041 7.084 7.101
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
|
7.102 7.161 7.194 7.209 7.223 7.261 7.326 7.359
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
7.411 7.457 7.471 7.493 7.498 7.555 7.572 7.610
|
|
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
|
7.665 7.709 7.740 7.757 7.833 7.888 7.933 7.935
|
|
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
|
|
7.950 8.078 8.112 8.120 8.183 8.195 8.224 8.297
|
|
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
|
|
8.315 8.380 8.388 8.393 8.409 8.489 8.516 8.595
|
|
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
|
8.649 8.660 8.720 8.741 8.769 8.877 8.886 8.910
|
|
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
|
|
8.916 9.088 9.101 9.112 9.118 9.162 9.194 9.207
|
|
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
|
|
9.266 9.288 9.299 9.356 9.402 9.444 9.485 9.535
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
9.557 9.674 9.733 9.768 9.788 9.823 9.845 9.982
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
10.165 10.227 10.238 10.282 10.298 10.400 10.422 10.588
|
|
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
10.740 10.803 10.976 11.085 11.244 11.283 11.333 12.188
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
12.330 12.828 12.957 13.711 25.043 25.203 25.310 25.532
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.190 -10.189 -10.189 -10.189 -0.866 -0.668 -0.600 -0.521
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.512 -0.401 -0.393 -0.328 -0.322
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.115 -0.048 -0.005 0.005 0.007 0.025 0.037 0.050
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.054 0.057 0.063 0.065 0.069 0.073 0.076 0.078
|
|
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 1 Au 8 Ag 4 B1g
|
|
0.084 0.087 0.120 0.121 0.124 0.146 0.149 0.160
|
|
6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u
|
|
0.169 0.170 0.177 0.180 0.201 0.205 0.206 0.210
|
|
8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 9 B2u
|
|
0.213 0.222 0.222 0.236 0.247 0.249 0.251 0.257
|
|
3 B2g 3 B3g 7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 12 Ag
|
|
0.269 0.275 0.291 0.306 0.308 0.322 0.326 0.335
|
|
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u
|
|
0.340 0.342 0.346 0.357 0.357 0.359 0.361 0.369
|
|
11 B2u 12 B2u 4 Au 5 B3g 13 B3u 5 B2g 5 Au 10 B1g
|
|
0.372 0.400 0.406 0.408 0.432 0.432 0.439 0.441
|
|
13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g
|
|
0.456 0.470 0.483 0.487 0.500 0.516 0.525 0.544
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
0.560 0.561 0.567 0.568 0.572 0.596 0.598 0.608
|
|
6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
|
|
0.626 0.636 0.637 0.642 0.659 0.676 0.683 0.691
|
|
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u
|
|
0.693 0.710 0.716 0.737 0.737 0.741 0.744 0.748
|
|
18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g
|
|
0.752 0.785 0.804 0.811 0.833 0.840 0.859 0.865
|
|
7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
|
|
0.868 0.868 0.871 0.885 0.895 0.921 0.943 0.943
|
|
11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
|
|
0.957 0.984 0.996 1.001 1.006 1.023 1.024 1.040
|
|
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g
|
|
1.044 1.045 1.053 1.071 1.083 1.102 1.116 1.124
|
|
10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
|
1.134 1.149 1.155 1.165 1.175 1.201 1.205 1.230
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag
|
|
1.231 1.253 1.266 1.267 1.302 1.313 1.353 1.365
|
|
23 B1g 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
1.377 1.381 1.382 1.438 1.453 1.472 1.472 1.479
|
|
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u
|
|
1.490 1.505 1.530 1.543 1.552 1.578 1.592 1.631
|
|
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u
|
|
1.640 1.646 1.649 1.657 1.680 1.682 1.699 1.712
|
|
27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g
|
|
1.717 1.732 1.735 1.791 1.826 1.845 1.869 1.871
|
|
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
|
|
1.873 1.893 1.904 1.905 1.913 1.927 1.928 1.929
|
|
32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g
|
|
1.941 1.949 1.952 1.955 1.962 1.966 2.003 2.013
|
|
19 B1u 33 B2u 36 Ag 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
|
|
2.025 2.035 2.060 2.065 2.085 2.092 2.103 2.124
|
|
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
|
|
2.139 2.141 2.150 2.159 2.198 2.207 2.214 2.219
|
|
34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
|
|
2.237 2.247 2.248 2.253 2.261 2.268 2.269 2.281
|
|
33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
|
2.291 2.294 2.343 2.348 2.372 2.376 2.383 2.402
|
|
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
|
2.412 2.451 2.458 2.484 2.490 2.525 2.539 2.547
|
|
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
|
2.556 2.594 2.595 2.609 2.610 2.636 2.645 2.653
|
|
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u
|
|
2.653 2.671 2.723 2.732 2.785 2.825 2.853 2.863
|
|
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
|
2.883 2.900 2.901 2.922 2.934 2.961 2.964 3.005
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
3.014 3.039 3.054 3.088 3.167 3.189 3.250 3.258
|
|
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
|
3.297 3.312 3.320 3.345 3.363 3.389 3.390 3.402
|
|
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
|
|
3.406 3.436 3.485 3.547 3.551 3.573 3.584 3.628
|
|
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
|
3.634 3.665 3.667 3.712 3.714 3.746 3.748 3.764
|
|
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
|
|
3.804 3.811 3.846 3.864 3.892 3.986 3.986 3.990
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g
|
|
4.025 4.086 4.093 4.097 4.100 4.125 4.140 4.215
|
|
29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u
|
|
4.239 4.252 4.313 4.338 4.380 4.382 4.386 4.405
|
|
53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u
|
|
4.420 4.529 4.621 4.634 4.729 4.757 4.763 4.765
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
4.924 4.971 4.982 5.095 5.124 5.280 5.356 5.360
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
5.451 5.471 5.522 5.547 5.613 5.669 5.682 5.710
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
5.798 5.825 5.831 5.856 5.869 5.882 5.915 5.987
|
|
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag
|
|
5.991 6.003 6.015 6.047 6.076 6.128 6.134 6.139
|
|
58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
|
6.177 6.201 6.217 6.242 6.251 6.253 6.266 6.293
|
|
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
|
|
6.339 6.342 6.365 6.366 6.400 6.404 6.410 6.441
|
|
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
6.487 6.492 6.510 6.517 6.542 6.556 6.593 6.633
|
|
57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u
|
|
6.644 6.675 6.687 6.716 6.733 6.744 6.778 6.802
|
|
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
|
6.811 6.855 6.886 6.916 6.927 6.961 6.997 7.065
|
|
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
|
7.107 7.109 7.130 7.191 7.217 7.236 7.249 7.265
|
|
67 Ag 61 B1g 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
|
7.347 7.389 7.415 7.467 7.480 7.501 7.516 7.577
|
|
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
|
7.581 7.613 7.690 7.737 7.744 7.762 7.835 7.903
|
|
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
7.935 7.940 7.972 8.093 8.113 8.129 8.187 8.199
|
|
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
|
8.223 8.302 8.319 8.382 8.397 8.411 8.413 8.511
|
|
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
|
|
8.520 8.599 8.653 8.661 8.729 8.762 8.770 8.877
|
|
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
|
8.886 8.910 8.918 9.088 9.104 9.115 9.119 9.170
|
|
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
|
|
9.194 9.213 9.270 9.291 9.301 9.370 9.405 9.447
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
9.491 9.539 9.557 9.679 9.737 9.780 9.787 9.826
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
9.849 9.980 10.178 10.228 10.250 10.282 10.298 10.402
|
|
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
|
10.420 10.587 10.742 10.803 10.979 11.099 11.247 11.284
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
11.335 12.188 12.329 12.827 12.957 13.712 25.054 25.214
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
25.320 25.544
|
|
79 B1g 80 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.582042 0.503495
|
|
2 C -0.582042 0.503495
|
|
3 C -0.582042 0.503495
|
|
4 C -0.582042 0.503495
|
|
5 H 0.582042 -0.003495
|
|
6 H 0.582042 -0.003495
|
|
7 H 0.582042 -0.003495
|
|
8 H 0.582042 -0.003495
|
|
--------------------------------------------------------
|
|
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 -21.1522 XY 0.0000 YY -22.9507
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.2972
|
|
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 -137.2640 XXXY 0.0000 XXYY -34.2953
|
|
XYYY 0.0000 YYYY -119.1857 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -33.1295 XYZZ 0.0000 YYZZ -30.4187
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.4923
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar109:35:042021MonMar109:35:042021\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: 4898.04s(wall), 4896.16s(cpu)
|
|
Mon Mar 1 09:35:04 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|