612 lines
34 KiB
Plaintext
612 lines
34 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp
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qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/
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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 11:25:42 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem24118//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-M06-2X
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$end
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$molecule
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0 3
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C -0.78248546 -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 = M06-2X
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BASIS = aug-cc-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
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Correlation: 1.0000 M06-2X
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Using SG-3 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.7374035506 6.75e-03
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2 -154.5737501047 6.15e-04
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3 -154.5901721275 4.76e-04
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4 -154.6183807346 5.89e-05
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5 -154.6188477433 8.48e-06
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6 -154.6188602812 2.56e-06
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7 -154.6188617397 6.17e-07
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8 -154.6188618435 1.41e-07
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9 -154.6188618475 3.10e-08
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10 -154.6188618477 3.12e-09
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11 -154.6188618479 4.52e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1397.46s wall 1398.00s
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<S^2> = 2.005281918
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SCF energy in the final basis set = -154.6188618479
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Total energy in the final basis set = -154.6188618479
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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 0.002742 0.000606
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2 0 8 0.000625 0.000139
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3 0 8 0.001221 0.001036
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4 1 7 0.000186 0.000119
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5 4 4 0.000584 0.000413
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6 5 3 0.000152 0.000080
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7 6 2 0.000042 0.000022
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8 6 2 0.000011 0.000004
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9 8 0 0.000004 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -1.8706
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Total energy for state 1: -154.68760574 au
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<S**2> : 0.0290
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S( 1) --> S( 2) amplitude = -0.1692 alpha
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S( 2) --> S( 1) amplitude = 0.9690 alpha
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Excited state 2: excitation energy (eV) = -0.4124
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Total energy for state 2: -154.63401851 au
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<S**2> : 2.0138
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S( 1) --> S( 1) amplitude = 0.6970 alpha
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S( 2) --> S( 2) amplitude = -0.6829 alpha
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S( 2) --> V( 11) amplitude = 0.1600 alpha
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Excited state 3: excitation energy (eV) = 0.9000
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Total energy for state 3: -154.58578714 au
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<S**2> : 0.0173
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S( 1) --> S( 1) amplitude = 0.7010 alpha
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S( 2) --> S( 2) amplitude = 0.6965 alpha
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Excited state 4: excitation energy (eV) = 2.4815
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Total energy for state 4: -154.52766800 au
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<S**2> : 0.0397
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S( 1) --> S( 2) amplitude = -0.9457 alpha
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S( 1) --> V( 11) amplitude = 0.1997 alpha
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S( 2) --> S( 1) amplitude = -0.1984 alpha
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Excited state 5: excitation energy (eV) = 3.1837
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Total energy for state 5: -154.50186405 au
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<S**2> : 1.0074
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S( 2) --> V( 1) amplitude = 0.9473 alpha
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S( 2) --> V( 7) amplitude = -0.1969 alpha
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S( 2) --> V( 12) amplitude = 0.2010 alpha
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Excited state 6: excitation energy (eV) = 3.4088
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Total energy for state 6: -154.49359003 au
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<S**2> : 1.0158
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D( 13) --> S( 1) amplitude = -0.8201
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S( 2) --> V( 2) amplitude = 0.4647 alpha
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S( 2) --> V( 8) amplitude = -0.2168 alpha
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S( 2) --> V( 20) amplitude = -0.1736 alpha
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Excited state 7: excitation energy (eV) = 3.5602
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Total energy for state 7: -154.48802612 au
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<S**2> : 1.0096
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D( 13) --> S( 1) amplitude = 0.5336
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S( 2) --> V( 2) amplitude = 0.7740 alpha
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S( 2) --> V( 8) amplitude = -0.2730 alpha
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Excited state 8: excitation energy (eV) = 3.6974
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Total energy for state 8: -154.48298347 au
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<S**2> : 1.0085
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S( 2) --> V( 3) amplitude = 0.9302 alpha
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S( 2) --> V( 9) amplitude = -0.3312 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 5453.88s
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System time 0.00s
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Wall time 5456.10s
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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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-10.562 -10.562 -10.561 -10.561 -0.992 -0.782 -0.705 -0.605
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.599 -0.469 -0.468 -0.462 -0.385 -0.277 -0.193
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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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-0.003 0.005 0.006 0.024 0.042 0.046 0.055 0.057
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 7 Ag
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0.057 0.063 0.064 0.068 0.083 0.083 0.088 0.089
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2 B3g 5 B3u 1 Au 5 B2u 6 B3u 6 B2u 4 B1g 8 Ag
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0.099 0.112 0.140 0.150 0.163 0.169 0.179 0.182
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2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
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0.190 0.192 0.206 0.217 0.218 0.225 0.226 0.232
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10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 3 B2g 9 B2u 3 B3g
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0.236 0.252 0.255 0.256 0.257 0.262 0.276 0.292
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4 B1u 4 B2g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 5 B1u
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0.298 0.298 0.300 0.317 0.335 0.335 0.338 0.340
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10 B2u 11 B3u 13 Ag 14 Ag 12 B3u 9 B1g 4 Au 11 B2u
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0.342 0.357 0.357 0.368 0.373 0.375 0.381 0.399
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12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 6 B1u
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0.410 0.415 0.418 0.427 0.436 0.447 0.459 0.475
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14 B3u 11 B1g 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
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0.491 0.500 0.511 0.516 0.541 0.555 0.567 0.573
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15 B2u 6 B2g 17 Ag 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
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0.583 0.584 0.596 0.601 0.614 0.631 0.643 0.655
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14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
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0.656 0.660 0.682 0.689 0.693 0.703 0.709 0.728
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17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 21 Ag
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0.729 0.757 0.759 0.759 0.762 0.768 0.773 0.807
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18 B2u 17 B1g 19 B3u 19 B2u 22 Ag 10 B1u 7 Au 8 Au
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0.824 0.833 0.846 0.854 0.873 0.887 0.894 0.894
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20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 11 B1u
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0.896 0.907 0.921 0.943 0.965 0.970 0.978 1.000
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10 B2g 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
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1.017 1.017 1.022 1.032 1.036 1.061 1.064 1.064
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21 B1g 9 Au 25 Ag 23 B3u 23 B2u 24 B3u 10 Au 11 B2g
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1.076 1.087 1.100 1.112 1.130 1.132 1.164 1.174
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11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 25 B3u
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1.179 1.183 1.199 1.215 1.232 1.241 1.249 1.286
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12 B2g 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 24 B1g
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1.287 1.301 1.330 1.347 1.373 1.388 1.388 1.392
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13 B3g 13 B2g 26 B3u 12 Au 26 B2u 27 B3u 14 B2g 14 B3g
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1.397 1.457 1.477 1.489 1.499 1.502 1.512 1.523
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27 B2u 25 B1g 29 Ag 15 B1u 28 B3u 13 Au 28 B2u 30 Ag
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1.545 1.565 1.582 1.591 1.612 1.643 1.649 1.662
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29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
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1.672 1.675 1.700 1.702 1.713 1.738 1.742 1.756
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30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u
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1.761 1.803 1.839 1.863 1.881 1.886 1.888 1.905
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15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 32 B3u 16 B3g 18 B1u
|
|
1.913 1.919 1.928 1.938 1.940 1.946 1.951 1.954
|
|
17 B3g 33 B3u 17 B2g 35 Ag 15 Au 30 B1g 19 B1u 33 B2u
|
|
1.956 1.971 1.979 1.981 2.025 2.028 2.032 2.042
|
|
36 Ag 16 Au 37 Ag 31 B1g 20 B1u 32 B1g 18 B3g 38 Ag
|
|
2.066 2.075 2.099 2.104 2.111 2.135 2.140 2.143
|
|
18 B2g 19 B3g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u
|
|
2.160 2.169 2.215 2.217 2.218 2.234 2.239 2.249
|
|
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 40 Ag 33 B1g
|
|
2.251 2.253 2.258 2.273 2.276 2.278 2.282 2.299
|
|
20 B3g 21 B2g 37 B2u 37 B3u 18 Au 21 B3g 23 B1u 38 B3u
|
|
2.348 2.352 2.373 2.385 2.393 2.405 2.419 2.447
|
|
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 22 B3g 19 Au 35 B1g
|
|
2.464 2.473 2.501 2.520 2.546 2.549 2.553 2.588
|
|
39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
|
|
2.605 2.610 2.621 2.637 2.643 2.648 2.655 2.662
|
|
23 B3g 42 Ag 41 B3u 43 Ag 37 B1g 25 B1u 41 B2u 22 Au
|
|
2.728 2.736 2.786 2.814 2.841 2.872 2.888 2.896
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
|
2.899 2.919 2.923 2.930 2.942 2.980 2.995 3.019
|
|
43 B2u 40 B1g 43 B3u 47 Ag 26 B1u 24 B2g 24 B3g 44 B3u
|
|
3.037 3.057 3.146 3.161 3.212 3.239 3.269 3.276
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
3.291 3.324 3.348 3.350 3.358 3.366 3.369 3.412
|
|
45 B2u 46 B3u 49 Ag 26 B2g 24 Au 46 B2u 26 B3g 47 B3u
|
|
3.449 3.507 3.516 3.537 3.546 3.601 3.604 3.623
|
|
43 B1g 27 B2g 47 B2u 27 B3g 25 Au 44 B1g 48 B2u 28 B1u
|
|
3.630 3.666 3.678 3.711 3.722 3.725 3.747 3.762
|
|
29 B1u 48 B3u 50 Ag 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u
|
|
3.789 3.830 3.860 3.928 3.940 3.952 3.963 4.019
|
|
26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au
|
|
4.044 4.055 4.069 4.084 4.093 4.161 4.178 4.191
|
|
29 B3g 52 Ag 48 B1g 51 B2u 51 B3u 30 B1u 53 Ag 28 Au
|
|
4.271 4.299 4.316 4.319 4.337 4.363 4.377 4.510
|
|
30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u
|
|
4.577 4.600 4.670 4.681 4.687 4.689 4.866 4.909
|
|
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 52 B1g
|
|
4.916 5.017 5.044 5.211 5.226 5.241 5.309 5.333
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
5.397 5.414 5.482 5.532 5.556 5.569 5.661 5.665
|
|
33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 59 Ag
|
|
5.696 5.703 5.746 5.756 5.808 5.852 5.857 5.878
|
|
56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
|
|
5.939 5.958 5.990 5.993 5.998 6.002 6.029 6.079
|
|
36 B1u 33 B3g 34 B2g 61 Ag 32 Au 57 B2u 58 B2u 55 B1g
|
|
6.084 6.106 6.108 6.122 6.158 6.189 6.196 6.224
|
|
34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 56 B1g 59 B2u 38 B1u
|
|
6.234 6.244 6.262 6.273 6.282 6.313 6.327 6.349
|
|
60 B2u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag 36 B3g 34 Au
|
|
6.353 6.359 6.394 6.395 6.479 6.480 6.481 6.524
|
|
57 B1g 39 B1u 61 B3u 37 B2g 61 B2u 64 Ag 37 B3g 62 B3u
|
|
6.547 6.556 6.583 6.610 6.626 6.666 6.678 6.698
|
|
58 B1g 65 Ag 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
|
|
6.713 6.748 6.759 6.788 6.849 6.890 6.944 6.956
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g
|
|
7.014 7.022 7.022 7.068 7.072 7.099 7.149 7.208
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
7.274 7.293 7.316 7.346 7.379 7.419 7.423 7.477
|
|
66 B3u 65 B2u 38 Au 62 B1g 68 Ag 66 B2u 63 B1g 39 Au
|
|
7.499 7.526 7.620 7.622 7.695 7.700 7.766 7.771
|
|
67 B2u 41 B2g 67 B3u 69 Ag 42 B1u 68 B2u 40 Au 64 B1g
|
|
7.813 7.876 7.932 7.940 8.014 8.019 8.057 8.108
|
|
68 B3u 41 B3g 65 B1g 70 Ag 43 B1u 69 B3u 71 Ag 42 B3g
|
|
8.131 8.188 8.190 8.191 8.210 8.286 8.354 8.448
|
|
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
|
|
8.466 8.474 8.519 8.527 8.589 8.651 8.663 8.698
|
|
70 B3u 70 B2u 43 B3g 68 B1g 71 B3u 44 B1u 71 B2u 69 B1g
|
|
8.726 8.853 8.896 8.902 8.929 8.931 8.964 8.991
|
|
73 Ag 44 B2g 74 Ag 72 B3u 43 Au 72 B2u 44 B3g 70 B1g
|
|
9.043 9.045 9.080 9.106 9.182 9.227 9.305 9.307
|
|
73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g 71 B1g 74 B3u
|
|
9.390 9.479 9.515 9.526 9.580 9.616 9.645 9.764
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g 74 B2u 75 B3u
|
|
9.907 9.970 10.012 10.109 10.119 10.194 10.225 10.326
|
|
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 74 B1g 77 Ag 78 Ag
|
|
10.514 10.640 10.774 10.780 11.013 11.013 11.089 11.859
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
12.184 12.710 12.818 13.603 25.030 25.188 25.293 25.514
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.559 -10.559 -10.558 -10.558 -0.969 -0.755 -0.681 -0.590
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.585 -0.459 -0.449 -0.382 -0.372
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.078 -0.015 0.004 0.013 0.017 0.033 0.040 0.055
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.059 0.068 0.070 0.073 0.088 0.089 0.090 0.092
|
|
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 1 Au
|
|
0.094 0.096 0.126 0.139 0.153 0.154 0.156 0.169
|
|
6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
|
0.176 0.188 0.190 0.191 0.204 0.206 0.218 0.219
|
|
3 B1u 8 B2u 4 B1u 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g
|
|
0.225 0.227 0.233 0.239 0.241 0.258 0.269 0.271
|
|
3 B3g 9 B3u 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
|
|
0.282 0.283 0.296 0.297 0.300 0.309 0.329 0.332
|
|
5 B1u 3 Au 11 B3u 10 B2u 13 Ag 14 Ag 11 B2u 12 B3u
|
|
0.332 0.339 0.340 0.347 0.348 0.356 0.356 0.384
|
|
4 Au 5 B3g 5 B2g 5 Au 9 B1g 13 B3u 12 B2u 13 B2u
|
|
0.395 0.396 0.401 0.404 0.430 0.431 0.435 0.435
|
|
10 B1g 11 B1g 6 B1u 14 B3u 15 Ag 12 B1g 13 B1g 14 B2u
|
|
0.456 0.470 0.484 0.487 0.494 0.514 0.547 0.548
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
0.571 0.575 0.576 0.581 0.591 0.597 0.616 0.630
|
|
8 B1u 6 Au 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag
|
|
0.641 0.645 0.647 0.649 0.654 0.677 0.685 0.685
|
|
16 B2u 8 B2g 17 B3u 17 B2u 8 B3g 20 Ag 18 B3u 16 B1g
|
|
0.704 0.706 0.713 0.732 0.738 0.743 0.745 0.755
|
|
9 B1u 18 B2u 21 Ag 10 B1u 7 Au 19 B2u 19 B3u 22 Ag
|
|
0.760 0.791 0.811 0.820 0.831 0.841 0.849 0.851
|
|
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
|
|
0.853 0.855 0.866 0.887 0.893 0.915 0.932 0.933
|
|
21 B2u 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
|
|
0.952 0.960 0.998 1.012 1.018 1.021 1.027 1.028
|
|
22 B2u 9 Au 24 Ag 25 Ag 23 B2u 21 B1g 10 Au 23 B3u
|
|
1.036 1.036 1.053 1.074 1.079 1.103 1.110 1.113
|
|
11 B2g 11 B3g 24 B3u 12 B1u 24 B2u 11 Au 13 B1u 26 Ag
|
|
1.120 1.130 1.135 1.150 1.178 1.189 1.199 1.201
|
|
22 B1g 12 B2g 25 B3u 25 B2u 14 B1u 12 B3g 27 Ag 23 B1g
|
|
1.224 1.232 1.252 1.263 1.273 1.317 1.347 1.357
|
|
28 Ag 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u
|
|
1.372 1.374 1.376 1.416 1.452 1.452 1.462 1.475
|
|
14 B3g 27 B2u 14 B2g 25 B1g 13 Au 29 Ag 28 B3u 28 B2u
|
|
1.487 1.508 1.525 1.533 1.580 1.582 1.589 1.611
|
|
15 B1u 30 Ag 14 Au 29 B3u 31 Ag 29 B2u 26 B1g 27 B1g
|
|
1.631 1.637 1.651 1.652 1.685 1.688 1.703 1.705
|
|
30 B3u 30 B2u 28 B1g 16 B1u 17 B1u 32 Ag 29 B1g 31 B2u
|
|
1.721 1.738 1.745 1.792 1.824 1.860 1.861 1.875
|
|
15 B2g 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
|
|
1.887 1.893 1.901 1.904 1.910 1.920 1.930 1.932
|
|
32 B3u 18 B1u 17 B3g 17 B2g 30 B1g 33 B3u 15 Au 35 Ag
|
|
1.934 1.944 1.947 1.954 1.961 1.963 2.005 2.007
|
|
19 B1u 36 Ag 31 B1g 33 B2u 37 Ag 16 Au 18 B3g 32 B1g
|
|
2.018 2.035 2.043 2.060 2.062 2.081 2.097 2.114
|
|
20 B1u 38 Ag 18 B2g 17 Au 19 B3g 34 B3u 39 Ag 34 B2u
|
|
2.133 2.145 2.156 2.162 2.182 2.189 2.214 2.217
|
|
35 B3u 19 B2g 35 B2u 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g
|
|
2.222 2.231 2.236 2.246 2.247 2.260 2.262 2.272
|
|
40 Ag 33 B1g 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
|
2.283 2.294 2.309 2.350 2.354 2.375 2.382 2.383
|
|
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 22 B3g 41 Ag 19 Au
|
|
2.389 2.435 2.451 2.463 2.464 2.497 2.520 2.520
|
|
39 B2u 35 B1g 39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u
|
|
2.541 2.564 2.570 2.597 2.606 2.616 2.625 2.625
|
|
36 B1g 21 Au 23 B3g 42 Ag 37 B1g 41 B3u 22 Au 43 Ag
|
|
2.645 2.647 2.700 2.711 2.774 2.814 2.825 2.851
|
|
25 B1u 41 B2u 38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u
|
|
2.864 2.873 2.881 2.911 2.912 2.923 2.940 2.970
|
|
23 Au 43 B2u 46 Ag 43 B3u 40 B1g 47 Ag 26 B1u 24 B2g
|
|
2.995 3.011 3.017 3.057 3.154 3.161 3.222 3.249
|
|
24 B3g 44 B3u 41 B1g 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
|
|
3.269 3.274 3.288 3.340 3.344 3.348 3.369 3.376
|
|
42 B1g 25 B3g 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 46 B2u
|
|
3.378 3.421 3.441 3.521 3.521 3.536 3.537 3.595
|
|
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g
|
|
3.607 3.624 3.637 3.679 3.684 3.707 3.718 3.736
|
|
48 B2u 28 B1u 29 B1u 48 B3u 50 Ag 49 B3u 49 B2u 51 Ag
|
|
3.738 3.761 3.825 3.849 3.862 3.926 3.938 3.950
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 28 B3g 47 B1g
|
|
3.957 4.034 4.042 4.068 4.087 4.102 4.112 4.164
|
|
29 B2g 29 B3g 27 Au 48 B1g 52 Ag 51 B2u 51 B3u 30 B1u
|
|
4.180 4.198 4.286 4.311 4.324 4.349 4.363 4.379
|
|
28 Au 53 Ag 30 B3g 29 Au 54 Ag 30 B2g 49 B1g 52 B2u
|
|
4.383 4.533 4.598 4.625 4.677 4.709 4.733 4.743
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
4.866 4.928 4.937 5.031 5.053 5.228 5.298 5.303
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
5.389 5.404 5.437 5.466 5.563 5.618 5.620 5.651
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
5.727 5.737 5.762 5.768 5.816 5.833 5.869 5.913
|
|
32 B3g 59 Ag 56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u
|
|
5.915 5.934 6.008 6.015 6.054 6.070 6.077 6.079
|
|
60 Ag 33 B2g 36 B1u 33 B3g 57 B2u 34 B2g 32 Au 61 Ag
|
|
6.102 6.150 6.152 6.188 6.199 6.201 6.213 6.226
|
|
58 B2u 34 B3g 55 B1g 62 Ag 59 B3u 37 B1u 35 B2g 56 B1g
|
|
6.242 6.258 6.284 6.320 6.323 6.333 6.342 6.357
|
|
59 B2u 38 B1u 33 Au 60 B3u 36 B2g 60 B2u 35 B3g 34 Au
|
|
6.367 6.371 6.441 6.446 6.451 6.459 6.521 6.536
|
|
63 Ag 36 B3g 57 B1g 61 B3u 37 B2g 39 B1u 37 B3g 64 Ag
|
|
6.544 6.592 6.594 6.598 6.634 6.676 6.680 6.723
|
|
61 B2u 65 Ag 62 B3u 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
|
|
6.740 6.792 6.792 6.832 6.840 6.851 6.923 6.984
|
|
63 B2u 59 B1g 64 B3u 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
|
|
7.018 7.031 7.073 7.112 7.133 7.162 7.173 7.187
|
|
36 Au 61 B1g 67 Ag 64 B2u 41 B1u 65 B3u 40 B2g 39 B3g
|
|
7.226 7.310 7.324 7.353 7.405 7.409 7.435 7.487
|
|
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
|
|
7.508 7.540 7.589 7.642 7.652 7.658 7.729 7.770
|
|
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
7.809 7.835 7.867 7.955 7.962 7.995 8.033 8.065
|
|
64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u
|
|
8.071 8.133 8.144 8.225 8.229 8.249 8.274 8.393
|
|
71 Ag 42 B3g 42 B2g 41 Au 69 B2u 66 B1g 43 B2g 42 Au
|
|
8.408 8.488 8.492 8.514 8.593 8.618 8.628 8.668
|
|
67 B1g 70 B3u 72 Ag 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
|
|
8.676 8.719 8.749 8.866 8.932 8.949 8.958 8.962
|
|
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au
|
|
9.000 9.014 9.094 9.126 9.129 9.211 9.254 9.292
|
|
70 B1g 44 B3g 73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g
|
|
9.368 9.369 9.433 9.530 9.579 9.608 9.630 9.694
|
|
71 B1g 74 B3u 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g
|
|
9.702 9.804 10.004 10.061 10.067 10.144 10.150 10.222
|
|
74 B2u 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 74 B1g
|
|
10.254 10.350 10.587 10.694 10.812 10.908 11.057 11.091
|
|
77 Ag 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 78 B3u 76 B1g
|
|
11.135 11.913 12.297 12.813 12.926 13.684 25.060 25.225
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
25.330 25.543
|
|
79 B1g 80 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.949916 0.183955
|
|
2 C -0.949916 0.183955
|
|
3 C -0.949916 0.183955
|
|
4 C -0.949916 0.183955
|
|
5 H 0.949916 0.316045
|
|
6 H 0.949916 0.316045
|
|
7 H 0.949916 0.316045
|
|
8 H 0.949916 0.316045
|
|
--------------------------------------------------------
|
|
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 -20.9008 XY 0.0000 YY -22.7880
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.4693
|
|
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 -135.6319 XXXY 0.0000 XXYY -32.9389
|
|
XYYY 0.0000 YYYY -117.8796 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -32.8878 XYZZ 0.0000 YYZZ -30.1874
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2943
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar113:19:592021MonMar113:19:592021\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: 6857.04s(wall), 6854.09s(cpu)
|
|
Mon Mar 1 13:19:59 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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