473 lines
22 KiB
Plaintext
473 lines
22 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_td_b3lyp_avdz.inp
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qchem AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/
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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 Jan 25 08:26:08 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem36011//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-B3LYP
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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BASIS = aug-cc-pVDZ
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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 = 20
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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-pVDZ
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There are 56 shells and 128 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 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.4958418308 2.57e-02
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2 -154.5773246359 2.78e-03
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3 -154.5482253257 3.34e-03
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4 -154.6526762345 1.50e-04
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5 -154.6528620142 3.45e-05
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6 -154.6528747264 6.00e-06
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7 -154.6528754164 1.86e-06
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8 -154.6528754737 3.67e-07
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9 -154.6528754766 5.35e-08
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10 -154.6528754776 5.83e-09
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11 -154.6528754779 5.77e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 10.11s wall 10.00s
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<S^2> = 2.004831537
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SCF energy in the final basis set = -154.6528754779
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Total energy in the final basis set = -154.6528754779
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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 20 0.005381 0.000442
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2 0 20 0.000597 0.000184
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3 6 14 0.000595 0.000487
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4 16 4 0.000057 0.000029
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5 17 3 0.000021 0.000009
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6 20 0 0.000009 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) = -0.7383
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Total energy for state 1: -154.68000617 au
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<S**2> : 0.0102
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S( 2) --> S( 1) amplitude = 0.9962 alpha
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Excited state 2: excitation energy (eV) = 0.9673
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Total energy for state 2: -154.61732627 au
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<S**2> : 1.9896
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S( 1) --> S( 1) amplitude = 0.6397 alpha
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S( 2) --> S( 2) amplitude = 0.7647 alpha
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Excited state 3: excitation energy (eV) = 1.4655
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Total energy for state 3: -154.59901762 au
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<S**2> : 0.0281
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S( 1) --> S( 1) amplitude = 0.7667 alpha
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S( 2) --> S( 2) amplitude = -0.6403 alpha
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Excited state 4: excitation energy (eV) = 3.2542
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Total energy for state 4: -154.53328657 au
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<S**2> : 0.0162
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S( 1) --> S( 2) amplitude = 0.9931 alpha
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Excited state 5: excitation energy (eV) = 3.3498
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Total energy for state 5: -154.52977238 au
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<S**2> : 1.0051
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S( 2) --> V( 1) amplitude = 0.9967 alpha
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Excited state 6: excitation energy (eV) = 3.6320
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Total energy for state 6: -154.51940245 au
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<S**2> : 1.0051
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S( 2) --> V( 2) amplitude = 0.9867 alpha
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Excited state 7: excitation energy (eV) = 3.7521
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Total energy for state 7: -154.51498843 au
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<S**2> : 1.0052
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S( 2) --> V( 3) amplitude = 0.9940 alpha
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Excited state 8: excitation energy (eV) = 4.0568
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Total energy for state 8: -154.50379210 au
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<S**2> : 1.0091
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D( 13) --> S( 1) amplitude = 0.9964
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Excited state 9: excitation energy (eV) = 4.3280
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Total energy for state 9: -154.49382328 au
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<S**2> : 1.0051
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S( 2) --> V( 4) amplitude = 0.9917 alpha
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Excited state 10: excitation energy (eV) = 4.7760
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Total energy for state 10: -154.47736073 au
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<S**2> : 1.0043
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S( 2) --> V( 5) amplitude = 0.9993 alpha
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Excited state 11: excitation energy (eV) = 4.8917
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Total energy for state 11: -154.47310980 au
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<S**2> : 1.0050
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D( 12) --> S( 1) amplitude = 0.3904
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S( 2) --> V( 9) amplitude = 0.8911 alpha
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S( 2) --> V( 18) amplitude = 0.2252 alpha
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Excited state 12: excitation energy (eV) = 5.0213
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Total energy for state 12: -154.46834716 au
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<S**2> : 1.0050
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S( 2) --> V( 6) amplitude = -0.6944 alpha
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S( 2) --> V( 7) amplitude = 0.7133 alpha
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Excited state 13: excitation energy (eV) = 5.1521
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Total energy for state 13: -154.46354091 au
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<S**2> : 1.0053
|
||
|
|
S( 2) --> V( 8) amplitude = 0.9658 alpha
|
||
|
|
S( 2) --> V( 19) amplitude = -0.1989 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.2108
|
||
|
|
Total energy for state 14: -154.46138160 au
|
||
|
|
<S**2> : 1.0052
|
||
|
|
S( 2) --> V( 6) amplitude = 0.7168 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.6960 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 5.4463
|
||
|
|
Total energy for state 15: -154.45272676 au
|
||
|
|
<S**2> : 1.0056
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9943 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 5.7137
|
||
|
|
Total energy for state 16: -154.44290068 au
|
||
|
|
<S**2> : 1.0059
|
||
|
|
S( 1) --> V( 2) amplitude = 0.9840 alpha
|
||
|
|
S( 1) --> V( 8) amplitude = 0.1534 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 5.7795
|
||
|
|
Total energy for state 17: -154.44048457 au
|
||
|
|
<S**2> : 1.0052
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9914 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 5.8359
|
||
|
|
Total energy for state 18: -154.43841079 au
|
||
|
|
<S**2> : 1.0051
|
||
|
|
D( 12) --> S( 1) amplitude = 0.9066
|
||
|
|
S( 2) --> V( 9) amplitude = -0.4110 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 5.8480
|
||
|
|
Total energy for state 19: -154.43796594 au
|
||
|
|
<S**2> : 1.0026
|
||
|
|
S( 2) --> V( 11) amplitude = 0.9982 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 5.8637
|
||
|
|
Total energy for state 20: -154.43738704 au
|
||
|
|
<S**2> : 1.0053
|
||
|
|
S( 1) --> V( 3) amplitude = 0.9916 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 16.41s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 17.80s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.211 -10.211 -10.210 -10.210 -0.891 -0.696 -0.623 -0.529
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.154
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
-0.002 0.007 0.010 0.030 0.033 0.053 0.067 0.069
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
||
|
|
0.071 0.086 0.087 0.093 0.101 0.111 0.114 0.114
|
||
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u
|
||
|
|
0.137 0.152 0.155 0.179 0.196 0.202 0.235 0.241
|
||
|
|
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.273 0.273 0.291 0.292 0.311 0.313 0.342 0.347
|
||
|
|
3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u
|
||
|
|
0.347 0.351 0.383 0.399 0.422 0.450 0.455 0.465
|
||
|
|
3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
|
||
|
|
0.480 0.480 0.480 0.498 0.510 0.526 0.550 0.553
|
||
|
|
4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
||
|
|
0.599 0.601 0.607 0.611 0.614 0.677 0.696 0.708
|
||
|
|
14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g
|
||
|
|
0.712 0.728 0.789 0.798 0.837 0.850 0.862 0.900
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||
|
|
0.908 0.962 0.968 1.073 1.110 1.134 1.168 1.198
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.249 1.277 1.287 1.341 1.363 1.374 1.409 1.442
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.465 1.481 1.519 1.557 1.562 1.575 1.593 1.634
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
|
||
|
|
1.662 1.703 1.764 1.855 1.861 1.896 1.921 1.949
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
1.959 1.982 2.068 2.089 2.187 2.327 2.400 2.419
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||
|
|
2.424 2.430 2.438 2.584 2.689 3.153 3.248 3.314
|
||
|
|
21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.088
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.204 -10.203 -10.203 -10.203 -0.869 -0.670 -0.601 -0.521
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.512 -0.400 -0.392 -0.328 -0.321
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.115 -0.048 -0.002 0.008 0.011 0.030 0.057 0.068
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
|
0.072 0.073 0.081 0.086 0.093 0.103 0.104 0.112
|
||
|
|
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u
|
||
|
|
0.115 0.116 0.154 0.160 0.162 0.182 0.201 0.203
|
||
|
|
6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag
|
||
|
|
0.245 0.249 0.276 0.278 0.294 0.297 0.313 0.313
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
|
||
|
|
0.347 0.353 0.358 0.365 0.386 0.411 0.425 0.456
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
|
||
|
|
0.462 0.469 0.486 0.494 0.498 0.499 0.518 0.540
|
||
|
|
10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g
|
||
|
|
0.559 0.563 0.600 0.605 0.614 0.618 0.636 0.696
|
||
|
|
12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g
|
||
|
|
0.706 0.714 0.729 0.745 0.791 0.806 0.863 0.866
|
||
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
|
||
|
|
0.872 0.905 0.918 0.968 0.977 1.079 1.113 1.145
|
||
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.190 1.224 1.268 1.282 1.290 1.351 1.377 1.378
|
||
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.422 1.446 1.488 1.498 1.540 1.566 1.589 1.599
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
||
|
|
1.618 1.658 1.678 1.705 1.774 1.861 1.867 1.906
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
1.927 1.973 1.995 1.999 2.073 2.109 2.200 2.330
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.424 2.424 2.428 2.432 2.453 2.595 2.694 3.167
|
||
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
||
|
|
3.265 3.327 4.102
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.473735 0.557018
|
||
|
|
2 C 0.473735 0.557018
|
||
|
|
3 C 0.473735 0.557018
|
||
|
|
4 C 0.473735 0.557018
|
||
|
|
5 H -0.473735 -0.057018
|
||
|
|
6 H -0.473735 -0.057018
|
||
|
|
7 H -0.473735 -0.057018
|
||
|
|
8 H -0.473735 -0.057018
|
||
|
|
--------------------------------------------------------
|
||
|
|
Sum of atomic charges = -0.000000
|
||
|
|
Sum of spin charges = 2.000000
|
||
|
|
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Cartesian Multipole Moments
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Charge (ESU x 10^10)
|
||
|
|
-0.0000
|
||
|
|
Dipole Moment (Debye)
|
||
|
|
X 0.0000 Y 0.0000 Z 0.0000
|
||
|
|
Tot 0.0000
|
||
|
|
Quadrupole Moments (Debye-Ang)
|
||
|
|
XX -21.2349 XY -0.0000 YY -23.0634
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.3132
|
||
|
|
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 -138.6869 XXXY -0.0000 XXYY -34.3102
|
||
|
|
XYYY 0.0000 YYYY -120.8648 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.1406 XYZZ -0.0000 YYZZ -30.5455
|
||
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.0998
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:26:372021MonJan2508:26:372021\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: 28.27s(wall), 26.65s(cpu)
|
||
|
|
Mon Jan 25 08:26:37 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|