456 lines
21 KiB
Plaintext
456 lines
21 KiB
Plaintext
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Running Job 1 of 1 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp
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qchem 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp_44822.0 /mnt/beegfs/tmpdir/qchem44822/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp_44822.0 /mnt/beegfs/tmpdir/qchem44822/
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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 15:48:21 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem44822//
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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 = 6-31+G*
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SCF_CONVERGENCE = 9
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THRESH = 12
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PURECART = 1111
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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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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 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 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.41E-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 -155.4751785819 3.98e-02
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2 -154.5845040496 3.78e-03
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3 -154.5711853960 4.31e-03
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4 -154.6396827652 2.00e-04
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5 -154.6398102092 4.66e-05
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6 -154.6398196021 8.14e-06
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7 -154.6398201499 2.06e-06
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8 -154.6398201754 3.53e-07
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9 -154.6398201762 5.35e-08
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10 -154.6398201761 4.46e-09
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11 -154.6398201757 5.98e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 3.88s wall 4.00s
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<S^2> = 2.004719343
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SCF energy in the final basis set = -154.6398201757
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Total energy in the final basis set = -154.6398201757
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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 0.007223 0.000585
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2 0 20 0.000800 0.000252
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3 3 17 0.000778 0.000629
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4 14 6 0.000926 0.000850
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5 15 5 0.000372 0.000273
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6 18 2 0.000068 0.000056
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7 19 1 0.000012 0.000006
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8 20 0 0.000007 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) = -0.7163
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Total energy for state 1: -154.66614385 au
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<S**2> : 0.0103
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S( 2) --> S( 1) amplitude = 0.9960 alpha
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Excited state 2: excitation energy (eV) = 0.9898
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Total energy for state 2: -154.60344740 au
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<S**2> : 1.9901
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S( 1) --> S( 1) amplitude = 0.6417 alpha
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S( 2) --> S( 2) amplitude = 0.7628 alpha
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Excited state 3: excitation energy (eV) = 1.4945
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Total energy for state 3: -154.58489864 au
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<S**2> : 0.0272
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S( 1) --> S( 1) amplitude = 0.7650 alpha
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S( 2) --> S( 2) amplitude = -0.6424 alpha
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Excited state 4: excitation energy (eV) = 3.2768
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Total energy for state 4: -154.51939977 au
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<S**2> : 0.0166
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S( 1) --> S( 2) amplitude = 0.9929 alpha
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Excited state 5: excitation energy (eV) = 3.7714
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Total energy for state 5: -154.50122469 au
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<S**2> : 1.0051
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S( 2) --> V( 1) amplitude = 0.9982 alpha
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Excited state 6: excitation energy (eV) = 3.8158
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Total energy for state 6: -154.49959293 au
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<S**2> : 1.0051
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S( 2) --> V( 2) amplitude = 0.9911 alpha
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Excited state 7: excitation energy (eV) = 4.0164
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Total energy for state 7: -154.49222067 au
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<S**2> : 1.0052
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S( 2) --> V( 3) amplitude = 0.9980 alpha
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Excited state 8: excitation energy (eV) = 4.1657
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Total energy for state 8: -154.48673313 au
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<S**2> : 1.0089
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D( 13) --> S( 1) amplitude = 0.9954
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Excited state 9: excitation energy (eV) = 4.5895
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Total energy for state 9: -154.47116052 au
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<S**2> : 1.0052
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S( 2) --> V( 4) amplitude = 0.9960 alpha
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Excited state 10: excitation energy (eV) = 4.9337
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Total energy for state 10: -154.45850993 au
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<S**2> : 1.0039
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S( 2) --> V( 5) amplitude = 0.9992 alpha
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Excited state 11: excitation energy (eV) = 4.9698
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Total energy for state 11: -154.45718348 au
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<S**2> : 1.0049
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D( 12) --> S( 1) amplitude = -0.4081
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S( 2) --> V( 7) amplitude = 0.8870 alpha
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S( 2) --> V( 17) amplitude = 0.2103 alpha
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Excited state 12: excitation energy (eV) = 5.2443
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Total energy for state 12: -154.44709726 au
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<S**2> : 1.0051
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S( 2) --> V( 6) amplitude = 0.7413 alpha
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S( 2) --> V( 8) amplitude = 0.6697 alpha
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Excited state 13: excitation energy (eV) = 5.3330
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Total energy for state 13: -154.44383644 au
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<S**2> : 1.0050
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S( 2) --> V( 6) amplitude = -0.6705 alpha
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S( 2) --> V( 8) amplitude = 0.7411 alpha
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Excited state 14: excitation energy (eV) = 5.5882
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Total energy for state 14: -154.43445847 au
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<S**2> : 1.0053
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S( 2) --> V( 9) amplitude = 0.9756 alpha
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Excited state 15: excitation energy (eV) = 5.8638
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Total energy for state 15: -154.42432991 au
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<S**2> : 1.0059
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S( 1) --> V( 1) amplitude = 0.9965 alpha
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Excited state 16: excitation energy (eV) = 5.8868
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Total energy for state 16: -154.42348556 au
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<S**2> : 1.0051
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D( 12) --> S( 1) amplitude = -0.8997
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S( 2) --> V( 7) amplitude = -0.4265 alpha
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Excited state 17: excitation energy (eV) = 5.8908
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Total energy for state 17: -154.42333654 au
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<S**2> : 1.0060
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S( 1) --> V( 2) amplitude = 0.9882 alpha
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Excited state 18: excitation energy (eV) = 5.9618
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Total energy for state 18: -154.42072946 au
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<S**2> : 1.0106
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D( 11) --> S( 1) amplitude = 0.9964
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Excited state 19: excitation energy (eV) = 6.0085
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Total energy for state 19: -154.41901267 au
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<S**2> : 1.0021
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S( 2) --> V( 10) amplitude = 0.9982 alpha
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Excited state 20: excitation energy (eV) = 6.0164
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Total energy for state 20: -154.41872204 au
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<S**2> : 1.0109
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D( 10) --> S( 1) amplitude = -0.3461
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D( 13) --> S( 2) amplitude = 0.9321
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 3.49s
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System time 0.00s
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Wall time 7.18s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.208 -10.208 -10.207 -10.207 -0.890 -0.694 -0.623 -0.530
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.528 -0.409 -0.402 -0.395 -0.330 -0.230 -0.152
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.020 0.020 0.027 0.037 0.046 0.062 0.076 0.082
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5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag
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0.091 0.096 0.104 0.114 0.152 0.165 0.168 0.173
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5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u
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0.176 0.200 0.210 0.253 0.254 0.271 0.328 0.338
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6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 7 B1g 8 B2u
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0.578 0.581 0.662 0.665 0.676 0.691 0.695 0.734
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9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
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0.754 0.827 0.833 0.854 0.903 0.923 1.011 1.021
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9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
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1.069 1.178 1.206 1.273 1.274 1.345 1.488 1.554
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11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
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1.603 1.630 1.719 1.881 2.002 2.005 2.064 2.237
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13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au
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2.289 2.370 2.422 2.467 2.550 2.642 2.722 2.930
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5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.020
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.201 -10.201 -10.200 -10.200 -0.867 -0.669 -0.601 -0.522
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.514 -0.401 -0.390 -0.325 -0.322
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.112 -0.045 0.020 0.022 0.028 0.047 0.066 0.075
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.086 0.087 0.094 0.103 0.113 0.117 0.167 0.175
|
|
1 Au 7 Ag 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
|
|
0.180 0.181 0.182 0.206 0.211 0.264 0.266 0.274
|
|
7 B3u 6 B2u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u
|
|
0.337 0.344 0.584 0.602 0.668 0.695 0.698 0.711
|
|
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
|
0.734 0.764 0.771 0.838 0.840 0.864 0.911 0.930
|
|
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
|
1.022 1.028 1.083 1.190 1.214 1.283 1.310 1.385
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.527 1.591 1.612 1.649 1.734 1.914 2.021 2.043
|
|
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.098 2.278 2.328 2.388 2.461 2.475 2.572 2.680
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
2.742 2.938 3.029
|
|
15 B2u 14 B1g 15 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.186975 0.528816
|
|
2 C -0.186975 0.528816
|
|
3 C -0.186975 0.528816
|
|
4 C -0.186975 0.528816
|
|
5 H 0.186975 -0.028816
|
|
6 H 0.186975 -0.028816
|
|
7 H 0.186975 -0.028816
|
|
8 H 0.186975 -0.028816
|
|
--------------------------------------------------------
|
|
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 -21.0595 XY -0.0000 YY -22.9502
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.6447
|
|
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 -137.6427 XXXY -0.0000 XXYY -34.9017
|
|
XYYY -0.0000 YYYY -120.6391 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.8462 XYZZ -0.0000 YYZZ -31.5447
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.6428
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:48:332021MonJan2515:48:332021\0\\#,ProcedureUnspecified,6-31+G*,\\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: 11.74s(wall), 7.47s(cpu)
|
|
Mon Jan 25 15:48:33 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
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