479 lines
22 KiB
Plaintext
479 lines
22 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_td_pbe0_avdz.inp
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qchem AVDZ/CBD_sf_td_pbe0_avdz.inp_32040.0 /mnt/beegfs/tmpdir/qchem32040/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_pbe0_avdz.inp_32040.0 /mnt/beegfs/tmpdir/qchem32040/
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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 Jan 27 11:05:55 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem32040//
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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-PBE0
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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 = PBE0
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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: 0.2500 Hartree-Fock + 0.7500 PBE
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Correlation: 1.0000 PBE
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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 -155.3554286533 2.57e-02
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2 -154.4051259735 2.48e-03
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3 -154.3968021667 2.70e-03
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4 -154.4642951625 1.25e-04
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5 -154.4644360614 3.06e-05
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6 -154.4644466604 6.10e-06
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7 -154.4644474742 1.75e-06
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8 -154.4644475315 3.49e-07
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9 -154.4644475363 4.52e-08
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10 -154.4644475348 4.38e-09
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11 -154.4644475286 8.22e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 11.95s wall 12.00s
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<S^2> = 2.005466247
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SCF energy in the final basis set = -154.4644475286
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Total energy in the final basis set = -154.4644475286
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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 0.006660 0.000544
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2 0 20 0.000881 0.000249
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3 1 19 0.000760 0.000578
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4 12 8 0.000945 0.000326
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5 15 5 0.000567 0.000370
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6 15 5 0.000118 0.000060
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7 18 2 0.000019 0.000010
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8 19 1 0.000007 0.000001
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9 20 0 0.000005 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) = -0.6251
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Total energy for state 1: -154.48741831 au
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<S**2> : 0.0118
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S( 2) --> S( 1) amplitude = 0.9942 alpha
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Excited state 2: excitation energy (eV) = 1.0593
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Total energy for state 2: -154.42551841 au
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<S**2> : 2.0014
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S( 1) --> S( 1) amplitude = -0.6625 alpha
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S( 2) --> S( 2) amplitude = 0.7435 alpha
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Excited state 3: excitation energy (eV) = 1.6761
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Total energy for state 3: -154.40285368 au
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<S**2> : 0.0191
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S( 1) --> S( 1) amplitude = 0.7464 alpha
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S( 2) --> S( 2) amplitude = 0.6632 alpha
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Excited state 4: excitation energy (eV) = 3.4598
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Total energy for state 4: -154.33730278 au
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<S**2> : 0.0181
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S( 1) --> S( 2) amplitude = 0.9901 alpha
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Excited state 5: excitation energy (eV) = 3.7260
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Total energy for state 5: -154.32751830 au
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<S**2> : 1.0059
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S( 2) --> V( 1) amplitude = 0.9949 alpha
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Excited state 6: excitation energy (eV) = 3.9683
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Total energy for state 6: -154.31861395 au
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<S**2> : 1.0060
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S( 2) --> V( 2) amplitude = 0.9709 alpha
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S( 2) --> V( 7) amplitude = 0.1904 alpha
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Excited state 7: excitation energy (eV) = 4.1239
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Total energy for state 7: -154.31289827 au
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<S**2> : 1.0060
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S( 2) --> V( 3) amplitude = 0.9904 alpha
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Excited state 8: excitation energy (eV) = 4.1649
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Total energy for state 8: -154.31138858 au
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<S**2> : 1.0099
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D( 13) --> S( 1) amplitude = 0.9894
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Excited state 9: excitation energy (eV) = 4.6980
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Total energy for state 9: -154.29179772 au
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<S**2> : 1.0059
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S( 2) --> V( 4) amplitude = 0.9872 alpha
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Excited state 10: excitation energy (eV) = 5.1268
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Total energy for state 10: -154.27604068 au
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<S**2> : 1.0058
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D( 12) --> S( 1) amplitude = -0.4528
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S( 2) --> V( 9) amplitude = 0.8471 alpha
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S( 2) --> V( 19) amplitude = 0.2694 alpha
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Excited state 11: excitation energy (eV) = 5.1745
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Total energy for state 11: -154.27428715 au
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<S**2> : 1.0053
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S( 2) --> V( 5) amplitude = 0.9989 alpha
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Excited state 12: excitation energy (eV) = 5.3550
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Total energy for state 12: -154.26765428 au
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<S**2> : 1.0058
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S( 2) --> V( 6) amplitude = 0.5930 alpha
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S( 2) --> V( 8) amplitude = 0.7954 alpha
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|
||
|
|
Excited state 13: excitation energy (eV) = 5.4051
|
||
|
|
Total energy for state 13: -154.26581436 au
|
||
|
|
<S**2> : 1.0063
|
||
|
|
S( 2) --> V( 2) amplitude = -0.1930 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.9435 alpha
|
||
|
|
S( 2) --> V( 18) amplitude = 0.2502 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.5603
|
||
|
|
Total energy for state 14: -154.26010987 au
|
||
|
|
<S**2> : 1.0060
|
||
|
|
S( 2) --> V( 6) amplitude = 0.8019 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = -0.5951 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 5.8677
|
||
|
|
Total energy for state 15: -154.24881509 au
|
||
|
|
<S**2> : 1.0066
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9905 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.0187
|
||
|
|
Total energy for state 16: -154.24326403 au
|
||
|
|
<S**2> : 1.0109
|
||
|
|
D( 10) --> S( 1) amplitude = 0.4425
|
||
|
|
D( 13) --> S( 2) amplitude = -0.8827
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.0773
|
||
|
|
Total energy for state 17: -154.24110986 au
|
||
|
|
<S**2> : 1.0128
|
||
|
|
D( 11) --> S( 1) amplitude = -0.9942
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.0940
|
||
|
|
Total energy for state 18: -154.24049797 au
|
||
|
|
<S**2> : 1.0070
|
||
|
|
S( 1) --> V( 2) amplitude = 0.9601 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = 0.1998 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.1065
|
||
|
|
Total energy for state 19: -154.24003905 au
|
||
|
|
<S**2> : 1.0062
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9759 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.1939
|
||
|
|
Total energy for state 20: -154.23682615 au
|
||
|
|
<S**2> : 1.0054
|
||
|
|
D( 12) --> S( 1) amplitude = -0.8731
|
||
|
|
S( 2) --> V( 9) amplitude = -0.4779 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 25.36s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 28.79s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.259 -10.258 -10.258 -10.258 -0.917 -0.716 -0.641 -0.542
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.540 -0.416 -0.415 -0.413 -0.338 -0.242 -0.163
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.004 0.014 0.016 0.037 0.039 0.058 0.073 0.076
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
||
|
|
0.077 0.092 0.092 0.098 0.110 0.120 0.122 0.123
|
||
|
|
7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u
|
||
|
|
0.142 0.159 0.162 0.186 0.203 0.209 0.245 0.249
|
||
|
|
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.281 0.283 0.302 0.303 0.323 0.324 0.354 0.355
|
||
|
|
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u
|
||
|
|
0.358 0.360 0.397 0.413 0.432 0.465 0.467 0.476
|
||
|
|
11 Ag 3 B3g 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
|
||
|
|
0.491 0.492 0.492 0.508 0.521 0.538 0.560 0.561
|
||
|
|
11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
||
|
|
0.613 0.614 0.623 0.625 0.628 0.689 0.710 0.721
|
||
|
|
14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g
|
||
|
|
0.723 0.743 0.806 0.818 0.852 0.863 0.879 0.915
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||
|
|
0.929 0.978 0.981 1.090 1.128 1.149 1.182 1.203
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.256 1.296 1.307 1.351 1.377 1.384 1.425 1.464
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.474 1.492 1.527 1.571 1.576 1.588 1.605 1.644
|
||
|
|
7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g
|
||
|
|
1.675 1.717 1.775 1.868 1.878 1.910 1.934 1.963
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
1.965 1.992 2.082 2.098 2.201 2.345 2.411 2.435
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||
|
|
2.444 2.457 2.457 2.605 2.708 3.171 3.270 3.336
|
||
|
|
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.114
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.251 -10.251 -10.250 -10.250 -0.892 -0.686 -0.616 -0.533
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.524 -0.408 -0.402 -0.333 -0.329
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.103 -0.035 0.010 0.019 0.022 0.040 0.072 0.080
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
|
0.083 0.085 0.097 0.097 0.107 0.114 0.120 0.123
|
||
|
|
5 B3u 7 Ag 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u
|
||
|
|
0.127 0.128 0.165 0.172 0.176 0.197 0.214 0.216
|
||
|
|
6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
|
||
|
|
0.258 0.261 0.291 0.293 0.308 0.311 0.328 0.328
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag
|
||
|
|
0.363 0.369 0.372 0.380 0.403 0.430 0.440 0.473
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
|
||
|
|
0.477 0.486 0.503 0.511 0.513 0.516 0.535 0.556
|
||
|
|
10 B2u 11 B3u 11 B2u 13 Ag 4 B2g 4 B3g 12 B3u 10 B1g
|
||
|
|
0.575 0.575 0.616 0.622 0.630 0.634 0.660 0.713
|
||
|
|
12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g
|
||
|
|
0.724 0.731 0.745 0.766 0.809 0.828 0.885 0.887
|
||
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
|
||
|
|
0.893 0.922 0.941 0.986 0.993 1.098 1.133 1.164
|
||
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.211 1.234 1.279 1.304 1.313 1.363 1.389 1.396
|
||
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u
|
||
|
|
1.443 1.471 1.501 1.513 1.552 1.589 1.601 1.617
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
||
|
|
1.633 1.671 1.694 1.719 1.787 1.875 1.885 1.921
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
1.941 1.991 2.006 2.011 2.088 2.121 2.214 2.348
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.437 2.441 2.450 2.460 2.473 2.618 2.714 3.187
|
||
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
||
|
|
3.289 3.351 4.131
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.331857 0.563805
|
||
|
|
2 C 0.331857 0.563805
|
||
|
|
3 C 0.331857 0.563805
|
||
|
|
4 C 0.331857 0.563805
|
||
|
|
5 H -0.331857 -0.063805
|
||
|
|
6 H -0.331857 -0.063805
|
||
|
|
7 H -0.331857 -0.063805
|
||
|
|
8 H -0.331857 -0.063805
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.8007 XY 0.0000 YY -22.6799
|
||
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.3112
|
||
|
|
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 -135.5770 XXXY -0.0000 XXYY -32.7011
|
||
|
|
XYYY -0.0000 YYYY -118.0853 XXXZ -0.0000
|
||
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -32.6014 XYZZ -0.0000 YYZZ -29.9523
|
||
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2483
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2711:06:372021WedJan2711:06:372021\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: 42.19s(wall), 37.48s(cpu)
|
||
|
|
Wed Jan 27 11:06:37 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|