556 lines
26 KiB
Plaintext
556 lines
26 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_wb97x_d.inp
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qchem cbutadiene_square_sf_wb97x_d.inp_2924.0 /mnt/beegfs/tmpdir/qchem2924/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_wb97x_d.inp_2924.0 /mnt/beegfs/tmpdir/qchem2924/
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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 Fri Feb 26 13:16:10 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem2924//
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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-wB97X-D
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$end
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$molecule
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0 3
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C
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C 1 cc
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C 2 cc 1 ccc
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C 3 cc 2 ccc 1 dihc
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H 1 hc 2 hcc 3 dihh
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H 2 hc 3 hcc 4 dihh
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H 3 hc 4 hcc 1 dihh
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H 4 hc 1 hcc 2 dihh
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cc 1.439000
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ccc 90.000
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ccc 90.000
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dihc 0.000
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hc 1.073000
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hcc 135.000
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dihh 180.000
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$end
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$rem
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JOBTYPE = sp
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METHOD = wB97X-D
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BASIS = CC-PVTZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 500
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MAX_CIS_CYCLES = 500
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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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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 1.0175266581 -0.0000000000 -0.0000000000
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2 C -0.0000000000 1.0175266581 0.0000000000
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3 C -1.0175266581 0.0000000000 0.0000000000
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4 C -0.0000000000 -1.0175266581 -0.0000000000
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5 H 2.0905266581 -0.0000000000 -0.0000000000
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6 H -0.0000000000 2.0905266581 -0.0000000000
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7 H -2.0905266581 -0.0000000000 0.0000000000
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8 H 0.0000000000 -2.0905266581 -0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.49142164 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 cc-pVTZ
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There are 64 shells and 200 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) 1.439000
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C ( 3) 2.035053 1.439000
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C ( 4) 1.439000 2.035053 1.439000
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H ( 5) 1.073000 2.325008 3.108053 2.325008
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H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
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H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
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H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
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H ( 7)
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H ( 8) 2.956451
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A cutoff of 1.0D-12 yielded 2054 shell pairs
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There are 20304 function pairs
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Smallest overlap matrix eigenvalue = 3.56E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 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 10.376820 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: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
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Correlation: 1.0000 wB97X-D
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Using SG-2 standard quadrature grid
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Dispersion: Grimme D
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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 -39.7214594208 2.16e-02
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2 1319.1447438761 6.12e+00
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3 1319.1576336239 6.11e+00
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4 1317.8840584732 6.11e+00
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5 1317.9845608543 6.11e+00
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6 1325.8812407798 6.13e+00
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7 1326.3471275916 6.13e+00
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8 1323.1755130011 6.12e+00
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9 1325.3362515218 6.13e+00
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10 1324.2721791973 6.12e+00
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11 1324.5842438944 6.12e+00
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12 1322.9682903185 6.12e+00
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13 1322.0520114272 6.12e+00
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14 1317.9548353753 6.12e+00
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15 1319.5361887074 6.12e+00
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16 1319.8314493739 6.13e+00
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17 -7.2419914507 1.07e-01
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18 -148.8767787076 1.77e-02
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19 -142.0626654776 1.79e-02
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20 -153.9314668117 5.49e-03
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21 -154.6422352088 7.98e-04
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22 -154.6633980786 1.41e-04
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23 -154.6638024547 4.02e-05
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24 -154.6638359439 5.16e-06
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25 -154.6638368740 9.47e-07
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26 -154.6638369185 1.87e-07
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27 -154.6638369205 3.39e-08
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28 -154.6638369205 7.59e-09
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29 -154.6638369206 1.32e-09
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30 -154.6638369205 1.66e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 99.95s wall 102.00s
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<S^2> = 2.005754891
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SCF energy in the final basis set = -154.6638369205
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Total energy in the final basis set = -154.6638369205
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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 0.010032 0.000664
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2 0 20 0.002705 0.000525
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3 0 20 0.000968 0.000216
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4 4 16 0.000214 0.000030
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5 8 12 0.000056 0.000009
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6 18 2 0.000011 0.000002
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7 20 0 0.000008 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) = 0.8582
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Total energy for state 1: -154.63229969 au
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<S**2> : 0.0212
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S( 1) --> S( 1) amplitude = -0.7033 alpha
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S( 2) --> S( 2) amplitude = 0.7033 alpha
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Excited state 2: excitation energy (eV) = 0.8629
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Total energy for state 2: -154.63212580 au
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<S**2> : 2.0083
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S( 1) --> S( 1) amplitude = 0.7056 alpha
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S( 2) --> S( 2) amplitude = 0.7056 alpha
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Excited state 3: excitation energy (eV) = 1.4505
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Total energy for state 3: -154.61053095 au
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<S**2> : 0.0110
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S( 1) --> S( 2) amplitude = 0.7063 alpha
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S( 2) --> S( 1) amplitude = 0.7063 alpha
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Excited state 4: excitation energy (eV) = 1.5313
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Total energy for state 4: -154.60756259 au
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<S**2> : 0.0101
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S( 1) --> S( 2) amplitude = -0.7064 alpha
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S( 2) --> S( 1) amplitude = 0.7064 alpha
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Excited state 5: excitation energy (eV) = 6.1600
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Total energy for state 5: -154.43746072 au
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<S**2> : 1.0130
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D( 12) --> S( 1) amplitude = 0.7039
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D( 13) --> S( 2) amplitude = 0.7039
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Excited state 6: excitation energy (eV) = 6.1626
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Total energy for state 6: -154.43736571 au
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<S**2> : 1.0060
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D( 10) --> S( 1) amplitude = -0.5750
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S( 1) --> V( 5) amplitude = 0.8121 alpha
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Excited state 7: excitation energy (eV) = 6.1626
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Total energy for state 7: -154.43736571 au
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<S**2> : 1.0060
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D( 10) --> S( 2) amplitude = 0.5750
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S( 2) --> V( 5) amplitude = 0.8121 alpha
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Excited state 8: excitation energy (eV) = 6.2091
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Total energy for state 8: -154.43565773 au
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<S**2> : 1.0140
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D( 12) --> S( 1) amplitude = -0.7037
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D( 13) --> S( 2) amplitude = 0.7037
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Excited state 9: excitation energy (eV) = 6.4502
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Total energy for state 9: -154.42679549 au
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<S**2> : 1.0092
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D( 12) --> S( 2) amplitude = 0.7041
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D( 13) --> S( 1) amplitude = 0.7041
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Excited state 10: excitation energy (eV) = 6.4635
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Total energy for state 10: -154.42630644 au
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<S**2> : 1.0172
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D( 12) --> S( 2) amplitude = -0.6998
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D( 13) --> S( 1) amplitude = 0.6998
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Excited state 11: excitation energy (eV) = 6.5381
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Total energy for state 11: -154.42356696 au
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<S**2> : 1.0124
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S( 2) --> V( 1) amplitude = 0.9696 alpha
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S( 2) --> V( 4) amplitude = 0.1990 alpha
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Excited state 12: excitation energy (eV) = 6.5381
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Total energy for state 12: -154.42356696 au
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<S**2> : 1.0124
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S( 1) --> V( 1) amplitude = 0.9696 alpha
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S( 1) --> V( 4) amplitude = -0.1990 alpha
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Excited state 13: excitation energy (eV) = 6.8248
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Total energy for state 13: -154.41302873 au
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<S**2> : 1.0165
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S( 1) --> V( 2) amplitude = 0.6929 alpha
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S( 2) --> V( 3) amplitude = 0.6929 alpha
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Excited state 14: excitation energy (eV) = 6.8602
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Total energy for state 14: -154.41173081 au
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<S**2> : 1.0134
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S( 1) --> V( 2) amplitude = 0.6944 alpha
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S( 2) --> V( 3) amplitude = -0.6944 alpha
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Excited state 15: excitation energy (eV) = 7.0242
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Total energy for state 15: -154.40570134 au
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<S**2> : 1.0073
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S( 1) --> V( 3) amplitude = 0.6811 alpha
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S( 1) --> V( 8) amplitude = -0.1815 alpha
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S( 2) --> V( 2) amplitude = 0.6811 alpha
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S( 2) --> V( 7) amplitude = 0.1815 alpha
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Excited state 16: excitation energy (eV) = 7.0514
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Total energy for state 16: -154.40470332 au
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<S**2> : 1.0072
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S( 1) --> V( 3) amplitude = -0.6809 alpha
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S( 1) --> V( 8) amplitude = 0.1728 alpha
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S( 2) --> V( 2) amplitude = 0.6809 alpha
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S( 2) --> V( 7) amplitude = 0.1728 alpha
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Excited state 17: excitation energy (eV) = 7.0752
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Total energy for state 17: -154.40382683 au
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<S**2> : 1.0161
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D( 11) --> S( 2) amplitude = 0.9930
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Excited state 18: excitation energy (eV) = 7.0752
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Total energy for state 18: -154.40382683 au
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<S**2> : 1.0161
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D( 11) --> S( 1) amplitude = 0.9930
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Excited state 19: excitation energy (eV) = 7.5100
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Total energy for state 19: -154.38784929 au
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<S**2> : 1.0093
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S( 1) --> V( 1) amplitude = 0.2079 alpha
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S( 1) --> V( 4) amplitude = 0.9687 alpha
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Excited state 20: excitation energy (eV) = 7.5100
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Total energy for state 20: -154.38784929 au
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<S**2> : 1.0093
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S( 2) --> V( 1) amplitude = -0.2079 alpha
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S( 2) --> V( 4) amplitude = 0.9687 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 155.57s
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System time 0.00s
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Wall time 171.06s
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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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-10.305 -10.304 -10.304 -10.304 -0.991 -0.748 -0.748 -0.615
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.611 -0.485 -0.484 -0.448 -0.448 -0.262 -0.262
|
|
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
|
-- Virtual --
|
|
0.118 0.141 0.156 0.156 0.164 0.248 0.252 0.252
|
|
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
|
0.325 0.331 0.355 0.404 0.404 0.406 0.408 0.408
|
|
2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g 2 Eg 2 Eg
|
|
0.429 0.494 0.521 0.521 0.523 0.548 0.548 0.564
|
|
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
|
0.607 0.623 0.669 0.772 0.772 0.788 0.788 0.832
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
|
0.927 0.971 0.985 0.992 1.059 1.059 1.063 1.075
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
|
1.075 1.079 1.142 1.142 1.225 1.225 1.228 1.239
|
|
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
|
|
1.327 1.347 1.357 1.389 1.389 1.390 1.390 1.486
|
|
1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g
|
|
1.503 1.643 1.661 1.673 1.677 1.743 1.743 1.873
|
|
4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu 14 Eu 6 Eg
|
|
1.873 1.923 2.028 2.210 2.210 2.440 2.444 2.451
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 6 A2u 2 B1u 16 Eu
|
|
2.451 2.452 2.454 2.468 2.529 2.554 2.646 2.646
|
|
16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
|
|
2.707 2.707 2.818 2.818 2.833 2.865 2.935 2.940
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
|
|
2.958 2.958 3.001 3.056 3.056 3.078 3.144 3.146
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
|
|
3.146 3.178 3.202 3.202 3.205 3.216 3.248 3.248
|
|
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
|
|
3.325 3.366 3.392 3.454 3.454 3.568 3.570 3.570
|
|
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
|
|
3.594 3.627 3.633 3.633 3.641 3.657 3.657 3.667
|
|
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
|
|
3.687 3.835 3.835 3.835 3.883 3.939 3.954 3.954
|
|
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
|
|
3.979 3.979 4.034 4.066 4.096 4.111 4.111 4.232
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
|
4.315 4.383 4.426 4.426 4.427 4.427 4.508 4.543
|
|
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
|
|
4.712 4.721 4.721 4.756 4.870 4.886 4.937 4.937
|
|
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
|
|
5.026 5.030 5.140 5.164 5.164 5.215 5.215 5.252
|
|
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
|
|
5.257 5.319 5.767 5.767 5.799 5.806 6.291 6.390
|
|
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
|
|
6.409 6.409 6.982 6.982 7.649 7.886 8.047 8.047
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
|
8.329 8.329 8.547 9.507 9.542 11.559 17.011 17.011
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
|
29.850
|
|
24 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.299 -10.298 -10.298 -10.298 -0.966 -0.720 -0.720 -0.605
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.595 -0.470 -0.438 -0.438 -0.402
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
0.001 0.001 0.143 0.159 0.159 0.168 0.192 0.248
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 A1g
|
|
0.257 0.257 0.324 0.339 0.360 0.414 0.414 0.423
|
|
5 Eu 5 Eu 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g
|
|
0.426 0.426 0.429 0.519 0.526 0.526 0.528 0.554
|
|
2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
|
|
0.554 0.563 0.614 0.643 0.703 0.771 0.771 0.802
|
|
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
|
0.802 0.848 0.928 0.974 0.992 0.996 1.062 1.062
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
|
1.067 1.089 1.093 1.093 1.144 1.144 1.231 1.235
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
|
|
1.235 1.241 1.343 1.356 1.363 1.393 1.393 1.405
|
|
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
|
|
1.405 1.487 1.522 1.649 1.666 1.678 1.694 1.753
|
|
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
|
|
1.753 1.898 1.898 1.928 2.050 2.217 2.217 2.461
|
|
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g
|
|
2.461 2.463 2.467 2.470 2.470 2.500 2.549 2.570
|
|
2 B1u 13 A1g 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
|
|
2.654 2.654 2.729 2.729 2.833 2.833 2.855 2.870
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
|
2.946 2.965 2.980 2.980 3.022 3.075 3.075 3.101
|
|
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
|
|
3.163 3.167 3.167 3.200 3.224 3.231 3.231 3.236
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
|
3.267 3.267 3.331 3.406 3.409 3.464 3.464 3.573
|
|
10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g
|
|
3.581 3.581 3.599 3.648 3.657 3.657 3.665 3.665
|
|
22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 9 A2u 23 Eu
|
|
3.665 3.688 3.711 3.839 3.839 3.853 3.886 3.941
|
|
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
|
3.977 3.977 3.991 3.991 4.057 4.067 4.100 4.127
|
|
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
|
|
4.127 4.242 4.334 4.388 4.427 4.427 4.450 4.450
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
|
4.515 4.545 4.734 4.734 4.736 4.772 4.878 4.900
|
|
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
|
|
4.938 4.938 5.033 5.047 5.152 5.180 5.180 5.220
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
|
|
5.220 5.265 5.271 5.323 5.773 5.773 5.811 5.819
|
|
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
|
|
6.299 6.397 6.420 6.420 6.991 6.991 7.670 7.898
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
|
8.054 8.054 8.345 8.345 8.561 9.515 9.548 11.564
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
|
17.018 17.018 29.857
|
|
35 Eu 35 Eu 24 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.159955 0.493904
|
|
2 C -0.159955 0.493904
|
|
3 C -0.159955 0.493904
|
|
4 C -0.159955 0.493904
|
|
5 H 0.159955 0.006096
|
|
6 H 0.159955 0.006096
|
|
7 H 0.159955 0.006096
|
|
8 H 0.159955 0.006096
|
|
--------------------------------------------------------
|
|
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 -21.4170 XY -0.0000 YY -21.4170
|
|
XZ -0.0000 YZ -0.0000 ZZ -26.7631
|
|
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 -106.5561 XXXY -0.0000 XXYY -44.7850
|
|
XYYY -0.0000 YYYY -106.5561 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -29.1191 XYZZ 0.0000 YYZZ -29.1191
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -31.4999
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:20:452021FriFeb2613:20:452021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
|
|
|
|
Total job time: 275.08s(wall), 255.87s(cpu)
|
|
Fri Feb 26 13:20:45 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
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