614 lines
34 KiB
Plaintext
614 lines
34 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M11_avqz.inp
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qchem CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/
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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 Tue Mar 2 12:40:09 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem38802//
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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-M11
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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 = M11
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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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
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Correlation: 1.0000 M11
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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 -155.8239030007 6.70e-03
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2 -154.5593992016 6.58e-04
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3 -154.5863554178 3.18e-04
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4 -154.5967285837 9.07e-05
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5 -154.5976388785 9.01e-06
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6 -154.5976511298 2.00e-06
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7 -154.5976520231 5.39e-07
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8 -154.5976520947 1.18e-07
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9 -154.5976521042 3.38e-08
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10 -154.5976521014 6.16e-09
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11 -154.5976521038 1.45e-09
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12 -154.5976521010 4.03e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1781.17s wall 1784.00s
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<S^2> = 2.004955572
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SCF energy in the final basis set = -154.5976521010
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Total energy in the final basis set = -154.5976521010
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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 0.002711 0.000602
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2 0 8 0.001024 0.000378
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3 0 8 0.001864 0.000987
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4 0 8 0.001113 0.000465
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5 0 8 0.000191 0.000085
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6 3 5 0.000047 0.000021
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7 5 3 0.000021 0.000015
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8 7 1 0.000009 0.000007
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9 7 1 0.000004 0.000001
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10 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) = -1.5612
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Total energy for state 1: -154.65502447 au
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<S**2> : 0.0255
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S( 2) --> S( 1) amplitude = 0.9508 alpha
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S( 2) --> V( 7) amplitude = 0.2335 alpha
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Excited state 2: excitation energy (eV) = -0.0040
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Total energy for state 2: -154.59779929 au
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<S**2> : 2.0114
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S( 1) --> S( 1) amplitude = 0.6728 alpha
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S( 1) --> V( 7) amplitude = 0.1753 alpha
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S( 2) --> V( 3) amplitude = 0.4435 alpha
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S( 2) --> V( 11) amplitude = 0.5489 alpha
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Excited state 3: excitation energy (eV) = 1.0889
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Total energy for state 3: -154.55763521 au
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<S**2> : 0.0220
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S( 1) --> S( 1) amplitude = 0.6905 alpha
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S( 1) --> V( 7) amplitude = 0.1637 alpha
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S( 2) --> V( 3) amplitude = -0.4802 alpha
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S( 2) --> V( 11) amplitude = -0.5057 alpha
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Excited state 4: excitation energy (eV) = 2.4961
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Total energy for state 4: -154.50592101 au
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<S**2> : 1.0079
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S( 2) --> S( 2) amplitude = 0.9523 alpha
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S( 2) --> V( 16) amplitude = -0.2443 alpha
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Excited state 5: excitation energy (eV) = 2.7374
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Total energy for state 5: -154.49705381 au
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<S**2> : 0.0435
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S( 1) --> V( 3) amplitude = 0.6238 alpha
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S( 1) --> V( 11) amplitude = 0.7396 alpha
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S( 2) --> S( 1) amplitude = -0.1780 alpha
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Excited state 6: excitation energy (eV) = 2.9023
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Total energy for state 6: -154.49099399 au
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<S**2> : 1.0094
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S( 2) --> V( 1) amplitude = 0.9461 alpha
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S( 2) --> V( 10) amplitude = -0.2017 alpha
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S( 2) --> V( 13) amplitude = -0.1992 alpha
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Excited state 7: excitation energy (eV) = 3.0104
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Total energy for state 7: -154.48702317 au
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<S**2> : 1.0070
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S( 2) --> V( 4) amplitude = 0.9910 alpha
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Excited state 8: excitation energy (eV) = 3.0266
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Total energy for state 8: -154.48642533 au
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<S**2> : 1.0071
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S( 2) --> V( 2) amplitude = 0.9237 alpha
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S( 2) --> V( 12) amplitude = 0.2253 alpha
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S( 2) --> V( 14) amplitude = -0.2166 alpha
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S( 2) --> V( 21) amplitude = 0.1726 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 11878.56s
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System time 0.00s
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Wall time 11884.11s
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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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-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.750 -0.651
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.645 -0.516 -0.515 -0.511 -0.426 -0.325 -0.241
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2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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-0.003 0.004 0.006 0.022 0.045 0.046 0.058 0.062
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5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 2 B2g 2 B3g
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0.062 0.066 0.070 0.076 0.086 0.086 0.092 0.099
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7 Ag 5 B3u 5 B2u 1 Au 6 B3u 6 B2u 4 B1g 8 Ag
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0.109 0.127 0.151 0.171 0.173 0.186 0.193 0.199
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5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
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0.206 0.212 0.215 0.221 0.235 0.236 0.240 0.242
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10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 9 B3u 3 B3g 9 B2u
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0.242 0.252 0.258 0.269 0.275 0.285 0.285 0.295
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4 B1u 4 B2g 4 B3g 8 B1g 10 B3u 12 Ag 3 Au 11 B3u
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0.295 0.309 0.311 0.320 0.335 0.337 0.338 0.353
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10 B2u 13 Ag 5 B1u 14 Ag 4 Au 12 B3u 11 B2u 5 Au
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0.357 0.365 0.367 0.372 0.377 0.403 0.407 0.414
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9 B1g 5 B3g 12 B2u 5 B2g 13 B3u 13 B2u 10 B1g 11 B1g
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0.414 0.421 0.427 0.439 0.443 0.466 0.480 0.483
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14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
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0.499 0.515 0.516 0.537 0.566 0.573 0.591 0.597
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15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
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0.604 0.605 0.610 0.614 0.632 0.655 0.663 0.672
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14 B1g 7 B3g 18 Ag 7 B2g 15 B1g 16 B2u 19 Ag 17 B3u
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0.673 0.674 0.687 0.702 0.703 0.720 0.727 0.731
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17 B2u 8 B2g 8 B3g 18 B3u 16 B1g 20 Ag 18 B2u 9 B1u
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0.738 0.759 0.765 0.767 0.769 0.773 0.775 0.813
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21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 7 Au 22 Ag 8 Au
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0.835 0.847 0.852 0.861 0.871 0.877 0.893 0.894
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20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
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0.903 0.913 0.924 0.942 0.950 0.963 0.973 0.993
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11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 9 Au
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1.005 1.018 1.031 1.035 1.037 1.048 1.053 1.056
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24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au 11 B2g 11 B3g
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1.064 1.097 1.106 1.132 1.139 1.139 1.142 1.163
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24 B3u 24 B2u 12 B1u 22 B1g 11 Au 26 Ag 13 B1u 25 B3u
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1.170 1.177 1.195 1.217 1.225 1.226 1.243 1.270
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12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g 28 Ag 13 B3g
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1.281 1.286 1.302 1.334 1.363 1.369 1.387 1.391
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24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
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1.392 1.442 1.475 1.476 1.481 1.491 1.491 1.504
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14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u 28 B2u 30 Ag
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1.539 1.540 1.589 1.597 1.608 1.642 1.647 1.655
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14 Au 29 B3u 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
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1.655 1.675 1.707 1.707 1.720 1.723 1.732 1.736
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28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 32 Ag 31 B2u 15 B3g
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1.767 1.823 1.833 1.836 1.850 1.866 1.871 1.886
|
|
31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 17 B2g
|
|
1.905 1.908 1.920 1.926 1.930 1.930 1.943 1.963
|
|
17 B3g 18 B1u 35 Ag 30 B1g 33 B3u 15 Au 31 B1g 16 Au
|
|
1.963 1.964 1.970 1.995 2.006 2.029 2.042 2.058
|
|
36 Ag 33 B2u 19 B1u 32 B1g 37 Ag 18 B3g 17 Au 38 Ag
|
|
2.063 2.075 2.082 2.117 2.125 2.127 2.135 2.144
|
|
20 B1u 19 B3g 18 B2g 34 B3u 34 B2u 35 B3u 39 Ag 19 B2g
|
|
2.148 2.181 2.187 2.212 2.213 2.221 2.244 2.251
|
|
35 B2u 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g 37 B2u 37 B3u
|
|
2.255 2.260 2.278 2.280 2.287 2.287 2.301 2.327
|
|
22 B1u 20 B3g 18 Au 40 Ag 23 B1u 21 B2g 21 B3g 38 B3u
|
|
2.342 2.364 2.379 2.404 2.404 2.424 2.444 2.451
|
|
34 B1g 22 B2g 38 B2u 19 Au 39 B2u 41 Ag 22 B3g 35 B1g
|
|
2.467 2.484 2.522 2.536 2.544 2.550 2.584 2.593
|
|
39 B3u 40 B2u 24 B1u 36 B1g 20 Au 40 B3u 23 B2g 21 Au
|
|
2.625 2.628 2.635 2.658 2.675 2.679 2.692 2.696
|
|
42 Ag 37 B1g 23 B3g 41 B3u 43 Ag 41 B2u 22 Au 25 B1u
|
|
2.739 2.742 2.790 2.848 2.864 2.871 2.886 2.917
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 42 B3u 46 Ag 43 B2u
|
|
2.919 2.925 2.928 2.966 2.986 3.010 3.033 3.036
|
|
23 Au 40 B1g 43 B3u 47 Ag 26 B1u 41 B1g 24 B2g 24 B3g
|
|
3.060 3.109 3.188 3.212 3.274 3.299 3.320 3.327
|
|
44 B3u 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
3.349 3.369 3.402 3.405 3.413 3.416 3.431 3.470
|
|
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u
|
|
3.492 3.569 3.576 3.593 3.595 3.644 3.645 3.691
|
|
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
|
3.710 3.710 3.744 3.748 3.780 3.791 3.796 3.827
|
|
29 B1u 48 B3u 50 Ag 49 B2u 45 B1g 49 B3u 51 Ag 50 B2u
|
|
3.843 3.869 3.918 3.998 4.009 4.012 4.041 4.091
|
|
26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au
|
|
4.092 4.112 4.120 4.147 4.148 4.251 4.251 4.255
|
|
52 Ag 48 B1g 29 B3g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
|
|
4.345 4.369 4.381 4.404 4.412 4.445 4.462 4.564
|
|
30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u
|
|
4.658 4.666 4.751 4.759 4.766 4.770 4.928 4.985
|
|
53 B3u 55 Ag 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
|
5.001 5.121 5.151 5.298 5.317 5.336 5.397 5.434
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
5.495 5.516 5.587 5.624 5.651 5.662 5.751 5.772
|
|
33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 56 B2u
|
|
5.800 5.830 5.841 5.892 5.924 5.948 5.977 5.980
|
|
59 Ag 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
|
|
6.023 6.046 6.052 6.091 6.106 6.121 6.131 6.176
|
|
33 B3g 36 B1u 34 B2g 57 B2u 61 Ag 32 Au 58 B2u 55 B1g
|
|
6.181 6.212 6.216 6.223 6.253 6.305 6.318 6.319
|
|
34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 33 Au 59 B2u 56 B1g
|
|
6.347 6.382 6.391 6.426 6.427 6.432 6.439 6.459
|
|
38 B1u 60 B2u 60 B3u 35 B3g 63 Ag 36 B2g 57 B1g 36 B3g
|
|
6.464 6.515 6.531 6.540 6.562 6.575 6.647 6.647
|
|
39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u 62 B3u 37 B3g
|
|
6.700 6.704 6.721 6.722 6.746 6.769 6.820 6.832
|
|
58 B1g 35 Au 62 B2u 65 Ag 66 Ag 63 B3u 63 B2u 64 B3u
|
|
6.832 6.837 6.894 6.915 6.971 6.996 7.034 7.037
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g
|
|
7.059 7.130 7.146 7.177 7.191 7.244 7.279 7.303
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
7.401 7.427 7.439 7.455 7.496 7.522 7.557 7.585
|
|
66 B3u 38 Au 65 B2u 62 B1g 68 Ag 63 B1g 66 B2u 67 B2u
|
|
7.606 7.648 7.682 7.730 7.784 7.853 7.917 7.948
|
|
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 40 Au 64 B1g
|
|
7.957 8.021 8.093 8.101 8.120 8.175 8.228 8.232
|
|
68 B3u 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g
|
|
8.239 8.329 8.352 8.361 8.368 8.423 8.488 8.579
|
|
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
|
|
8.642 8.643 8.676 8.677 8.759 8.761 8.850 8.862
|
|
70 B2u 70 B3u 43 B3g 68 B1g 44 B1u 71 B3u 71 B2u 73 Ag
|
|
8.886 8.966 9.019 9.052 9.064 9.087 9.087 9.093
|
|
69 B1g 44 B2g 74 Ag 72 B2u 44 B3g 72 B3u 45 B1u 43 Au
|
|
9.161 9.185 9.194 9.218 9.246 9.255 9.424 9.449
|
|
70 B1g 73 B3u 44 Au 45 B2g 45 B3g 73 B2u 74 B3u 75 Ag
|
|
9.473 9.476 9.570 9.602 9.635 9.714 9.724 9.790
|
|
71 B1g 45 Au 76 Ag 72 B1g 74 B2u 75 B3u 46 B1u 73 B1g
|
|
10.100 10.103 10.135 10.189 10.251 10.285 10.462 10.550
|
|
46 B2g 75 B2u 74 B1g 46 B3g 76 B3u 76 B2u 77 Ag 78 Ag
|
|
10.555 10.681 10.899 11.006 11.158 11.260 11.263 11.953
|
|
75 B1g 77 B2u 77 B3u 46 Au 78 B3u 76 B1g 78 B2u 79 Ag
|
|
12.040 12.424 12.608 13.347 24.932 25.099 25.207 25.422
|
|
77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.442 -10.441 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.626 -0.499 -0.495 -0.425 -0.412
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.034 -0.023 -0.013 -0.009 0.005 0.009 0.012 0.026
|
|
1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 2 B1u 3 B1g 6 Ag
|
|
0.034 0.042 0.051 0.054 0.055 0.055 0.077 0.078
|
|
2 B2g 7 Ag 1 Au 5 B2u 2 B3g 5 B3u 6 B2u 6 B3u
|
|
0.085 0.085 0.100 0.119 0.132 0.172 0.172 0.177
|
|
4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 3 B1u 8 B3u 9 Ag
|
|
0.181 0.184 0.187 0.195 0.206 0.211 0.212 0.216
|
|
6 B1g 2 Au 8 B2u 10 Ag 11 Ag 7 B1g 4 B1u 3 B3g
|
|
0.217 0.225 0.227 0.228 0.234 0.262 0.273 0.275
|
|
3 B2g 4 B2g 4 B3g 9 B3u 9 B2u 8 B1g 12 Ag 10 B3u
|
|
0.284 0.284 0.285 0.292 0.297 0.302 0.307 0.311
|
|
11 B3u 10 B2u 3 Au 13 Ag 4 Au 5 B1u 14 Ag 12 B3u
|
|
0.312 0.318 0.331 0.340 0.359 0.360 0.365 0.382
|
|
11 B2u 5 Au 5 B3g 5 B2g 9 B1g 12 B2u 13 B3u 10 B1g
|
|
0.384 0.391 0.394 0.404 0.419 0.421 0.425 0.459
|
|
11 B1g 14 B3u 13 B2u 12 B1g 13 B1g 14 B2u 6 B1u 15 Ag
|
|
0.469 0.473 0.486 0.500 0.507 0.530 0.559 0.574
|
|
15 B3u 16 Ag 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
0.593 0.600 0.603 0.605 0.606 0.608 0.623 0.648
|
|
6 Au 7 B3g 14 B1g 18 Ag 8 B1u 7 B2g 15 B1g 16 B2u
|
|
0.652 0.664 0.669 0.669 0.673 0.697 0.699 0.717
|
|
19 Ag 8 B2g 17 B3u 17 B2u 8 B3g 18 B3u 16 B1g 20 Ag
|
|
0.718 0.732 0.735 0.748 0.759 0.759 0.760 0.766
|
|
18 B2u 21 Ag 9 B1u 10 B1u 19 B2u 7 Au 19 B3u 17 B1g
|
|
0.772 0.801 0.824 0.836 0.854 0.863 0.864 0.865
|
|
22 Ag 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 9 B2g 21 B2u
|
|
0.888 0.891 0.903 0.906 0.912 0.927 0.940 0.959
|
|
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 20 B1g 22 B3u
|
|
0.968 0.982 1.003 1.014 1.023 1.030 1.030 1.043
|
|
22 B2u 9 Au 24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
|
|
1.062 1.066 1.069 1.085 1.112 1.126 1.135 1.143
|
|
24 B3u 11 B2g 11 B3g 24 B2u 12 B1u 22 B1g 26 Ag 11 Au
|
|
1.145 1.165 1.169 1.178 1.206 1.217 1.223 1.225
|
|
13 B1u 25 B3u 12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g
|
|
1.244 1.266 1.274 1.282 1.293 1.330 1.360 1.365
|
|
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
1.379 1.396 1.399 1.443 1.474 1.476 1.477 1.485
|
|
27 B2u 14 B3g 14 B2g 25 B1g 28 B3u 29 Ag 13 Au 28 B2u
|
|
1.500 1.512 1.538 1.540 1.569 1.593 1.596 1.624
|
|
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
|
|
1.643 1.649 1.657 1.678 1.700 1.712 1.725 1.726
|
|
30 B3u 28 B1g 30 B2u 16 B1u 29 B1g 17 B1u 15 B2g 32 Ag
|
|
1.727 1.733 1.765 1.823 1.833 1.846 1.849 1.867
|
|
31 B2u 15 B3g 31 B3u 33 Ag 32 B2u 16 B2g 16 B3g 32 B3u
|
|
1.876 1.884 1.907 1.912 1.919 1.923 1.924 1.931
|
|
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 33 B3u 30 B1g 15 Au
|
|
1.939 1.954 1.966 1.972 1.984 1.994 2.012 2.045
|
|
31 B1g 33 B2u 16 Au 36 Ag 19 B1u 32 B1g 37 Ag 17 Au
|
|
2.049 2.051 2.082 2.097 2.104 2.126 2.129 2.130
|
|
18 B3g 38 Ag 20 B1u 18 B2g 19 B3g 34 B3u 34 B2u 35 B3u
|
|
2.134 2.150 2.181 2.185 2.196 2.211 2.218 2.244
|
|
39 Ag 35 B2u 19 B2g 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g
|
|
2.259 2.260 2.275 2.293 2.296 2.299 2.304 2.315
|
|
37 B3u 37 B2u 22 B1u 20 B3g 23 B1u 40 Ag 21 B2g 21 B3g
|
|
2.334 2.335 2.345 2.379 2.379 2.408 2.418 2.433
|
|
18 Au 38 B3u 34 B1g 22 B2g 38 B2u 39 B2u 19 Au 41 Ag
|
|
2.470 2.473 2.476 2.504 2.536 2.548 2.556 2.563
|
|
22 B3g 39 B3u 35 B1g 40 B2u 24 B1u 36 B1g 20 Au 40 B3u
|
|
2.595 2.624 2.630 2.631 2.647 2.670 2.679 2.690
|
|
23 B2g 21 Au 37 B1g 42 Ag 23 B3g 41 B3u 41 B2u 43 Ag
|
|
2.708 2.711 2.734 2.760 2.787 2.848 2.868 2.884
|
|
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 46 Ag
|
|
2.889 2.915 2.927 2.932 2.938 2.963 3.010 3.015
|
|
42 B3u 43 B2u 40 B1g 43 B3u 23 Au 47 Ag 41 B1g 26 B1u
|
|
3.044 3.047 3.083 3.134 3.206 3.223 3.298 3.318
|
|
24 B2g 24 B3g 44 B3u 44 B2u 25 B2g 45 B3u 48 Ag 27 B1u
|
|
3.340 3.340 3.356 3.366 3.401 3.401 3.436 3.448
|
|
25 B3g 46 B3u 45 B2u 42 B1g 49 Ag 46 B2u 24 Au 26 B2g
|
|
3.468 3.473 3.508 3.604 3.614 3.616 3.627 3.638
|
|
26 B3g 47 B3u 43 B1g 47 B2u 25 Au 27 B2g 27 B3g 48 B2u
|
|
3.655 3.706 3.708 3.724 3.738 3.742 3.774 3.801
|
|
44 B1g 48 B3u 28 B1u 29 B1u 50 Ag 49 B2u 51 Ag 45 B1g
|
|
3.810 3.845 3.866 3.885 3.914 4.025 4.032 4.035
|
|
49 B3u 50 B2u 50 B3u 26 Au 46 B1g 28 B3g 47 B1g 28 B2g
|
|
4.072 4.085 4.106 4.122 4.125 4.139 4.147 4.256
|
|
29 B2g 52 Ag 48 B1g 51 B2u 51 B3u 27 Au 29 B3g 53 Ag
|
|
4.273 4.273 4.338 4.345 4.368 4.420 4.431 4.431
|
|
28 Au 30 B1u 54 Ag 49 B1g 30 B3g 52 B2u 30 B2g 29 Au
|
|
4.443 4.540 4.634 4.636 4.757 4.782 4.785 4.786
|
|
52 B3u 53 B2u 53 B3u 55 Ag 54 B2u 50 B1g 30 Au 54 B3u
|
|
4.898 4.961 4.991 5.118 5.131 5.285 5.362 5.362
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
5.429 5.480 5.504 5.532 5.617 5.666 5.684 5.717
|
|
32 B1u 57 Ag 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
5.757 5.793 5.829 5.855 5.862 5.863 5.890 5.904
|
|
59 Ag 32 B3g 32 B2g 31 Au 56 B2u 57 B3u 35 B1u 60 Ag
|
|
5.988 6.008 6.056 6.071 6.101 6.112 6.152 6.159
|
|
33 B2g 58 B3u 57 B2u 36 B1u 61 Ag 33 B3g 32 Au 34 B2g
|
|
6.174 6.176 6.203 6.223 6.228 6.229 6.260 6.301
|
|
55 B1g 58 B2u 59 B3u 34 B3g 62 Ag 37 B1u 35 B2g 59 B2u
|
|
6.322 6.348 6.353 6.373 6.387 6.389 6.401 6.416
|
|
60 B2u 56 B1g 38 B1u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag
|
|
6.423 6.479 6.482 6.498 6.511 6.538 6.566 6.615
|
|
57 B1g 36 B3g 39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u
|
|
6.637 6.638 6.653 6.661 6.718 6.729 6.748 6.768
|
|
62 B3u 37 B3g 58 B1g 65 Ag 66 Ag 62 B2u 35 Au 63 B3u
|
|
6.808 6.834 6.865 6.891 6.922 6.945 6.949 6.983
|
|
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 67 Ag 39 B2g 60 B1g
|
|
7.043 7.107 7.129 7.140 7.152 7.174 7.192 7.214
|
|
38 B3g 61 B1g 36 Au 65 B3u 41 B1u 64 B2u 40 B2g 39 B3g
|
|
7.290 7.309 7.362 7.373 7.422 7.426 7.446 7.463
|
|
66 B3u 37 Au 40 B3g 65 B2u 68 Ag 62 B1g 66 B2u 38 Au
|
|
7.466 7.541 7.586 7.628 7.659 7.685 7.732 7.845
|
|
67 B2u 63 B1g 67 B3u 39 Au 69 Ag 41 B2g 68 B2u 42 B1u
|
|
7.867 7.913 7.927 8.007 8.012 8.015 8.060 8.066
|
|
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
|
8.131 8.187 8.190 8.283 8.285 8.297 8.356 8.374
|
|
71 Ag 42 B3g 42 B2g 66 B1g 69 B2u 41 Au 43 B2g 67 B1g
|
|
8.444 8.494 8.551 8.582 8.588 8.673 8.681 8.685
|
|
42 Au 72 Ag 70 B3u 70 B2u 68 B1g 44 B1u 71 B3u 43 B3g
|
|
8.776 8.797 8.804 8.885 8.934 8.935 8.974 9.000
|
|
71 B2u 73 Ag 69 B1g 44 B2g 72 B2u 74 Ag 45 B1u 72 B3u
|
|
9.003 9.032 9.075 9.087 9.095 9.138 9.139 9.182
|
|
44 B3g 43 Au 70 B1g 73 B3u 45 B2g 45 B3g 73 B2u 44 Au
|
|
9.284 9.318 9.351 9.379 9.401 9.460 9.480 9.540
|
|
75 Ag 74 B3u 71 B1g 45 Au 76 Ag 74 B2u 72 B1g 75 B3u
|
|
9.559 9.629 9.976 9.997 10.015 10.095 10.105 10.106
|
|
73 B1g 46 B1u 74 B1g 75 B2u 46 B2g 46 B3g 76 B3u 76 B2u
|
|
10.237 10.366 10.383 10.474 10.681 10.937 10.987 11.089
|
|
77 Ag 78 Ag 75 B1g 77 B2u 77 B3u 46 Au 78 B3u 78 B2u
|
|
11.097 11.616 11.872 11.968 12.209 12.841 24.906 25.071
|
|
76 B1g 79 Ag 77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
25.182 25.404
|
|
79 B1g 80 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.597407 0.596696
|
|
2 C 0.597407 0.596696
|
|
3 C 0.597407 0.596696
|
|
4 C 0.597407 0.596696
|
|
5 H -0.597407 -0.096696
|
|
6 H -0.597407 -0.096696
|
|
7 H -0.597407 -0.096696
|
|
8 H -0.597407 -0.096696
|
|
--------------------------------------------------------
|
|
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 -20.6020 XY 0.0000 YY -22.4762
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.2908
|
|
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 -134.1783 XXXY 0.0000 XXYY -31.9000
|
|
XYYY 0.0000 YYYY -116.3778 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.4910 XYZZ -0.0000 YYZZ -29.6932
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.2853
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar216:28:012021TueMar216:28:012021\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: 13671.30s(wall), 13662.50s(cpu)
|
|
Tue Mar 2 16:28:01 2021
|
|
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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