644 lines
32 KiB
Plaintext
644 lines
32 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp
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qchem CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Wed Mar 3 10:34:54 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem901//
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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-B2PLYP
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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 = B2PLYP
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BASIS = aug-cc-pVTZ
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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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MEM_STATIC = 2000
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AO2MO_DISK = 1000
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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-pVTZ
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There are 92 shells and 276 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 1956 MB
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MEM_STATIC part 2000 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 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.19E-06
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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: 0.5300 Hartree-Fock + 0.4700 B88
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Correlation: 0.7300 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 -155.4281645362 1.23e-02
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2 -154.3043781371 9.46e-04
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3 -154.3248601859 6.80e-04
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4 -154.3430366722 9.61e-05
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5 -154.3434629750 1.19e-05
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6 -154.3434734681 4.59e-06
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7 -154.3434759006 1.22e-06
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8 -154.3434761102 2.25e-07
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9 -154.3434760269 4.59e-08
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10 -154.3434761168 9.27e-09
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11 -154.3434760980 1.83e-09
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12 -154.3434761265 1.73e-09
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13 -154.3434761214 1.20e-09
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14 -154.3434761400 1.32e-09
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15 -154.3434760600 4.75e-09
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16 -154.3434760729 4.54e-09
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17 -154.3434760966 9.73e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 133.26s wall 133.00s
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<S^2> = 2.009803844
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SCF energy in the final basis set = -154.3434760966
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Total energy in the final basis set = -154.3434760966
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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 0.003544 0.000818
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2 0 8 0.000764 0.000173
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3 0 8 0.001632 0.001454
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4 1 7 0.000212 0.000165
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5 4 4 0.000066 0.000032
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6 5 3 0.000346 0.000326
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7 6 2 0.000109 0.000102
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8 7 1 0.000020 0.000016
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9 7 1 0.000006 0.000003
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10 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) = -0.9095
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Total energy for state 1: -154.37689835 au
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<S**2> : 0.0318
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S( 1) --> V( 1) amplitude = 0.1533 alpha
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S( 2) --> S( 1) amplitude = 0.9713 alpha
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Excited state 2: excitation energy (eV) = 0.6151
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Total energy for state 2: -154.32087199 au
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<S**2> : 2.0200
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S( 1) --> S( 1) amplitude = 0.6729 alpha
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S( 2) --> V( 1) amplitude = 0.6972 alpha
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S( 2) --> V( 13) amplitude = 0.2017 alpha
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Excited state 3: excitation energy (eV) = 1.8664
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Total energy for state 3: -154.27488851 au
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<S**2> : 0.0284
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S( 1) --> S( 1) amplitude = 0.7223 alpha
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S( 2) --> V( 1) amplitude = -0.6694 alpha
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Excited state 4: excitation energy (eV) = 3.5387
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Total energy for state 4: -154.21343068 au
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<S**2> : 0.0454
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S( 1) --> V( 1) amplitude = 0.9393 alpha
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S( 1) --> V( 13) amplitude = 0.2478 alpha
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S( 2) --> S( 1) amplitude = -0.1845 alpha
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Excited state 5: excitation energy (eV) = 3.5563
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Total energy for state 5: -154.21278551 au
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<S**2> : 1.0114
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S( 2) --> S( 2) amplitude = 0.9689 alpha
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S( 2) --> V( 14) amplitude = 0.2319 alpha
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Excited state 6: excitation energy (eV) = 3.8773
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Total energy for state 6: -154.20098792 au
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<S**2> : 1.0118
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S( 2) --> V( 2) amplitude = 0.9192 alpha
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S( 2) --> V( 7) amplitude = 0.3292 alpha
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Excited state 7: excitation energy (eV) = 3.9797
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Total energy for state 7: -154.19722640 au
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<S**2> : 1.0120
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S( 2) --> V( 3) amplitude = 0.9511 alpha
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S( 2) --> V( 9) amplitude = 0.2742 alpha
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Excited state 8: excitation energy (eV) = 4.4768
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Total energy for state 8: -154.17895558 au
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<S**2> : 1.0226
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D( 13) --> S( 1) amplitude = -0.9687
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---------------------------------------------------
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Setting up for CIS(D)
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SETman timing summary (seconds)
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CPU time 426.31s
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System time 0.00s
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Wall time 429.09s
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Algorithm is semi-direct
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Memory given = 1998 MB Disk given = 1000 MB
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MP2 correlation energy = -0.8374278099 au
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Total ground state energy = -155.1809039065 au
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---------------------------------------------------
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CIS(D) Excitation Energies
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---------------------------------------------------
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CIS(D) excitation energy for state 1 = -0.7665 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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0.0000 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665
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0.0000 15.1754 2.9282 2.8265 3.9551 4.8416 5.6912 8.3317
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by state number 2 -0.7665
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by state number 3 -0.7665
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by state number 4 -0.7665
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by state number 5 -0.7665
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by state number 6 -0.7665
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by state number 7 -0.7665
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by state number 8 -0.7665
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CIS(D) excitation energy for state 2 = 15.1627 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.01
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-0.8523 0.0000 2.9162 2.7783 3.9197 4.8149 5.6716 8.3138
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15.1627 0.0000 15.1627 15.1627 15.1627 15.1627 15.1627 15.1627
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by state number 1 15.1627
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by state number 3 15.1627
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by state number 4 15.1627
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by state number 5 15.1627
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by state number 6 15.1627
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by state number 7 15.1627
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by state number 8 15.1627
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CIS(D) excitation energy for state 3 = 2.9063 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.05 0.00 0.00 0.03 0.01 0.00 0.00
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-0.9284 2.9063 0.0000 2.7374 2.9063 2.9063 2.9063 2.9063
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2.9063 15.1523 0.0000 2.9063 3.8898 4.7924 5.6551 8.2988
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by state number 1 2.9063
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by state number 2 2.9063
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by state number 4 2.9063
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by state number 5 2.9063
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by state number 6 2.9063
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by state number 7 2.9063
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by state number 8 2.9063
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CIS(D) excitation energy for state 4 = 2.6808 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 0.00 0.00 0.57 0.04 0.04 0.01
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.0394 2.6808 2.6808 0.0000 2.6803 2.6808 2.6808 2.6808
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2.6808 15.1381 2.8929 0.0000 3.8488 4.7614 5.6325 8.2781
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by state number 1 2.6808
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by state number 2 2.6808
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by state number 3 2.6808
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by state number 5 2.6803
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by state number 6 2.6808
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by state number 7 2.6808
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by state number 8 2.6808
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CIS(D) excitation energy for state 5 = 3.8479 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.00 0.02 0.57 0.00 0.05 0.02 0.07
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.0406 3.8479 2.8928 2.6797 0.0000 3.8479 3.8479 3.8478
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3.8479 15.1379 3.8479 3.8483 0.0000 4.7611 5.6322 8.2779
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by state number 1 3.8479
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by state number 2 3.8479
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by state number 3 3.8479
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by state number 4 3.8483
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by state number 6 3.8479
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by state number 7 3.8479
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by state number 8 3.8478
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CIS(D) excitation energy for state 6 = 4.7550 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
|
|
0.00 0.00 0.01 0.06 0.02 0.00 0.43 0.03
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.0633 4.7550 2.8902 2.6690 3.8397 0.0000 4.7549 4.7550
|
|
4.7550 15.1352 4.7550 4.7550 4.7550 0.0000 5.6280 8.2738
|
|
by state number 1 4.7550
|
|
by state number 2 4.7550
|
|
by state number 3 4.7550
|
|
by state number 4 4.7550
|
|
by state number 5 4.7550
|
|
by state number 7 4.7549
|
|
by state number 8 4.7550
|
|
|
|
CIS(D) excitation energy for state 7 = 5.6264 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.00 0.00 0.05 0.02 0.37 0.00 0.33
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.0706 5.6264 2.8894 2.6655 3.8371 4.7529 0.0000 5.6260
|
|
5.6264 15.1343 5.6264 5.6264 5.6264 5.6266 0.0000 8.2729
|
|
by state number 1 5.6264
|
|
by state number 2 5.6264
|
|
by state number 3 5.6264
|
|
by state number 4 5.6264
|
|
by state number 5 5.6264
|
|
by state number 6 5.6266
|
|
by state number 8 5.6260
|
|
|
|
CIS(D) excitation energy for state 8 = 8.2662 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.00 0.01 0.01 0.07 0.02 0.33 0.00
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-1.1069 8.2662 2.8853 2.6480 3.8243 4.7436 5.6191 0.0000
|
|
8.2662 15.1301 8.2662 8.2662 8.2662 8.2662 8.2665 0.0000
|
|
by state number 1 8.2662
|
|
by state number 2 8.2662
|
|
by state number 3 8.2662
|
|
by state number 4 8.2662
|
|
by state number 5 8.2662
|
|
by state number 6 8.2662
|
|
by state number 7 8.2665
|
|
|
|
---------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
CIS(D) : Timing summary (seconds)
|
|
------------------------------------------------------------------------------
|
|
job step cpu (% of tot) sys (% of tot) wall (% of tot)
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
Grand Totals 0.1436E+04 0.3423E-02 0.1692E+04
|
|
------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.640 -10.640 -10.639 -10.639 -1.012 -0.799 -0.718 -0.606
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.603 -0.474 -0.466 -0.464 -0.385 -0.278 -0.190
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.013 0.021 0.022 0.038 0.066 0.076 0.078 0.085
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
|
|
0.087 0.089 0.092 0.095 0.105 0.110 0.116 0.117
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
|
|
0.136 0.150 0.177 0.179 0.190 0.208 0.230 0.230
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
|
0.235 0.253 0.268 0.275 0.285 0.288 0.291 0.291
|
|
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 4 B1u
|
|
0.292 0.308 0.334 0.340 0.344 0.348 0.349 0.384
|
|
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
|
|
0.389 0.396 0.416 0.416 0.430 0.436 0.442 0.446
|
|
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
|
|
0.448 0.464 0.464 0.465 0.487 0.506 0.517 0.520
|
|
4 Au 13 B2u 13 B3u 10 B1g 6 B1u 5 Au 5 B2g 11 B1g
|
|
0.532 0.548 0.583 0.595 0.624 0.654 0.661 0.670
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
|
|
0.675 0.677 0.678 0.691 0.720 0.755 0.769 0.794
|
|
14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.811 0.817 0.824 0.852 0.856 0.858 0.858 0.871
|
|
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
|
0.886 0.890 0.929 0.935 0.940 0.948 0.966 0.970
|
|
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
|
0.979 1.019 1.020 1.021 1.025 1.044 1.063 1.086
|
|
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u
|
|
1.087 1.104 1.104 1.122 1.130 1.161 1.161 1.164
|
|
18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g
|
|
1.177 1.197 1.243 1.248 1.291 1.299 1.305 1.322
|
|
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag
|
|
1.333 1.357 1.381 1.428 1.432 1.442 1.451 1.482
|
|
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
|
|
1.489 1.562 1.583 1.584 1.612 1.621 1.668 1.685
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.686 1.696 1.724 1.741 1.757 1.766 1.798 1.820
|
|
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
|
1.835 1.847 1.864 1.867 1.912 1.934 1.960 1.965
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 12 Au
|
|
1.966 2.030 2.039 2.104 2.105 2.137 2.198 2.225
|
|
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
|
2.235 2.256 2.282 2.305 2.461 2.562 2.580 2.686
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.797 2.804 2.840 2.877 2.932 2.957 2.984 3.003
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
3.020 3.024 3.054 3.112 3.129 3.131 3.155 3.243
|
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.270 3.309 3.317 3.333 3.343 3.345 3.379 3.379
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.410 3.425 3.454 3.502 3.545 3.568 3.590 3.593
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
|
|
3.597 3.653 3.674 3.683 3.705 3.734 3.763 3.785
|
|
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
|
3.833 3.854 3.866 3.867 3.888 3.905 3.972 3.973
|
|
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.987 4.005 4.016 4.076 4.121 4.124 4.162 4.169
|
|
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u
|
|
4.257 4.297 4.366 4.390 4.393 4.419 4.424 4.433
|
|
36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 20 Au 21 B2g 40 B2u
|
|
4.472 4.594 4.648 4.690 4.716 4.827 4.838 4.855
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.867 4.873 4.940 4.954 4.983 5.049 5.166 5.265
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.278 5.326 5.465 5.480 5.513 5.529 5.609 5.812
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.869 5.881 5.970 6.165 6.183 6.523 6.720 6.740
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.442 14.355 16.576 17.009 17.044
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.632 -10.631 -10.631 -10.630 -0.980 -0.761 -0.686 -0.594
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.587 -0.465 -0.452 -0.376 -0.352
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.047 0.013 0.016 0.021 0.022 0.037 0.069 0.077
|
|
1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.086 0.087 0.089 0.098 0.106 0.108 0.109 0.111
|
|
5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag
|
|
0.115 0.117 0.149 0.180 0.188 0.193 0.197 0.211
|
|
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 7 B2u 2 Au 9 Ag
|
|
0.235 0.236 0.238 0.252 0.270 0.277 0.290 0.291
|
|
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
|
|
0.293 0.298 0.302 0.310 0.342 0.346 0.352 0.356
|
|
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
|
|
0.371 0.384 0.389 0.396 0.423 0.427 0.440 0.442
|
|
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag
|
|
0.447 0.452 0.455 0.466 0.469 0.471 0.501 0.506
|
|
5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au
|
|
0.526 0.528 0.542 0.550 0.584 0.595 0.624 0.656
|
|
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.662 0.672 0.680 0.681 0.689 0.710 0.727 0.757
|
|
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
|
0.787 0.812 0.824 0.829 0.833 0.856 0.859 0.861
|
|
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
|
0.864 0.873 0.895 0.896 0.935 0.947 0.952 0.957
|
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g
|
|
0.977 0.978 0.984 1.022 1.026 1.029 1.030 1.055
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au
|
|
1.065 1.087 1.088 1.108 1.109 1.140 1.148 1.169
|
|
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g
|
|
1.170 1.172 1.178 1.198 1.245 1.261 1.295 1.301
|
|
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
|
|
1.310 1.328 1.344 1.363 1.386 1.433 1.441 1.448
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
|
|
1.461 1.509 1.513 1.565 1.590 1.598 1.620 1.631
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.686 1.692 1.697 1.708 1.727 1.750 1.769 1.786
|
|
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.806 1.823 1.853 1.863 1.869 1.878 1.919 1.944
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
1.970 1.973 1.976 2.045 2.045 2.110 2.115 2.142
|
|
27 B2u 12 Au 26 B1g 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u
|
|
2.214 2.231 2.257 2.260 2.288 2.312 2.482 2.591
|
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.592 2.690 2.803 2.817 2.848 2.910 2.944 2.975
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
3.017 3.025 3.030 3.033 3.086 3.131 3.134 3.148
|
|
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.168 3.265 3.281 3.319 3.334 3.348 3.352 3.365
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g
|
|
3.384 3.395 3.432 3.444 3.473 3.518 3.556 3.576
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.602 3.605 3.612 3.670 3.694 3.701 3.728 3.744
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.772 3.792 3.844 3.872 3.875 3.882 3.903 3.933
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
|
3.974 3.978 4.006 4.018 4.021 4.079 4.131 4.150
|
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
|
4.177 4.181 4.270 4.301 4.377 4.396 4.400 4.435
|
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u
|
|
4.437 4.443 4.476 4.599 4.651 4.705 4.719 4.828
|
|
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.841 4.864 4.869 4.885 4.940 4.954 5.001 5.052
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.170 5.269 5.290 5.337 5.472 5.483 5.514 5.533
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.613 5.813 5.874 5.884 5.984 6.168 6.184 6.526
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.722 6.744 7.444 14.363 16.583 17.017 17.053
|
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.509948 0.537102
|
|
2 C -0.509948 0.537102
|
|
3 C -0.509948 0.537102
|
|
4 C -0.509948 0.537102
|
|
5 H 0.509948 -0.037102
|
|
6 H 0.509948 -0.037102
|
|
7 H 0.509948 -0.037102
|
|
8 H 0.509948 -0.037102
|
|
--------------------------------------------------------
|
|
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 -20.9229 XY 0.0000 YY -22.8232
|
|
XZ 0.0000 YZ -0.0000 ZZ -27.5663
|
|
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 -135.4438 XXXY 0.0000 XXYY -33.2697
|
|
XYYY 0.0000 YYYY -117.8246 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -33.0972 XYZZ -0.0000 YYZZ -30.4916
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1376
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar311:12:302021WedMar311:12:302021\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: 2255.82s(wall), 1995.83s(cpu)
|
|
Wed Mar 3 11:12:30 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|