492 lines
25 KiB
Plaintext
492 lines
25 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_B3LYP_avtz.inp
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qchem CBD_sf_td_B3LYP_avtz.inp_11832.0 /mnt/beegfs/tmpdir/qchem11832/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avtz.inp_11832.0 /mnt/beegfs/tmpdir/qchem11832/
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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 Mar 19 14:54:25 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem11832//
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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 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$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 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 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 = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVTZ
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There are 92 shells and 276 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-12 yielded 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.12E-06
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 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 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 -155.5401357568 1.20e-02
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2 -154.6451001883 1.41e-03
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3 -154.6099141100 1.70e-03
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4 -154.7271403867 8.67e-05
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5 -154.7274018121 1.87e-05
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6 -154.7274160506 2.76e-06
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7 -154.7274166900 7.17e-07
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8 -154.7274167371 1.18e-07
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9 -154.7274167419 1.47e-08
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10 -154.7274167301 1.70e-09
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11 -154.7274167252 8.29e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 68.80s wall 70.00s
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<S^2> = 2.005228109
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SCF energy in the final basis set = -154.7274167252
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Total energy in the final basis set = -154.7274167252
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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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NRoots was altered as: 8 --> 10
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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 10 0.001820 0.000391
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2 0 10 0.000134 0.000016
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3 4 6 0.000016 0.000003
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4 10 0 0.000004 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 0.9954
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Total energy for state 1: -154.69083677 au
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<S**2> : 2.0065
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S( 1) --> S( 1) amplitude = -0.7052 alpha
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S( 2) --> S( 2) amplitude = 0.7052 alpha
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Excited state 2: excitation energy (eV) = 1.0158
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Total energy for state 2: -154.69008595 au
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<S**2> : 0.0144
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S( 1) --> S( 1) amplitude = 0.7041 alpha
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S( 2) --> S( 2) amplitude = 0.7041 alpha
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Excited state 3: excitation energy (eV) = 1.4882
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Total energy for state 3: -154.67272624 au
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<S**2> : 0.0116
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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) = 1.5488
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Total energy for state 4: -154.67049996 au
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<S**2> : 0.0112
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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) = 4.3230
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Total energy for state 5: -154.56854898 au
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<S**2> : 1.0056
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S( 1) --> V( 1) amplitude = 0.9942 alpha
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Excited state 6: excitation energy (eV) = 4.3230
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Total energy for state 6: -154.56854898 au
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<S**2> : 1.0056
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S( 2) --> V( 1) amplitude = 0.9942 alpha
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Excited state 7: excitation energy (eV) = 4.6625
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Total energy for state 7: -154.55607329 au
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<S**2> : 1.0061
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S( 1) --> V( 2) amplitude = 0.6995 alpha
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S( 2) --> V( 3) amplitude = 0.6995 alpha
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Excited state 8: excitation energy (eV) = 4.6761
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Total energy for state 8: -154.55557405 au
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<S**2> : 1.0057
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S( 1) --> V( 2) amplitude = 0.7002 alpha
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S( 2) --> V( 3) amplitude = -0.7002 alpha
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Excited state 9: excitation energy (eV) = 4.7182
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Total energy for state 9: -154.55402789 au
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<S**2> : 1.0054
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S( 1) --> V( 3) amplitude = 0.7009 alpha
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S( 2) --> V( 2) amplitude = 0.7009 alpha
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Excited state 10: excitation energy (eV) = 4.7307
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Total energy for state 10: -154.55356737 au
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<S**2> : 1.0053
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S( 1) --> V( 3) amplitude = -0.7015 alpha
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S( 2) --> V( 2) amplitude = 0.7015 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 193.24s
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System time 0.00s
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Wall time 198.47s
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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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-10.196 -10.196 -10.196 -10.195 -0.893 -0.655 -0.655 -0.528
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.524 -0.403 -0.398 -0.371 -0.371 -0.191 -0.191
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2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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-0.004 0.008 0.008 0.027 0.034 0.042 0.059 0.059
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4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g
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0.070 0.070 0.075 0.075 0.085 0.088 0.098 0.098
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5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
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0.115 0.139 0.163 0.163 0.169 0.173 0.173 0.202
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.204 0.221 0.243 0.243 0.245 0.252 0.256 0.257
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3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 1 B1u 8 A1g 3 Eg
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0.257 0.264 0.310 0.310 0.310 0.310 0.328 0.328
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3 Eg 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu
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0.349 0.372 0.372 0.385 0.385 0.390 0.390 0.404
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10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu 12 Eu 3 A2g
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0.410 0.422 0.428 0.428 0.441 0.473 0.482 0.482
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4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg
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0.483 0.516 0.565 0.566 0.566 0.571 0.621 0.624
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8 B1g 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
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0.624 0.632 0.634 0.634 0.664 0.710 0.724 0.724
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15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
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0.735 0.743 0.763 0.794 0.797 0.797 0.801 0.812
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2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu
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0.812 0.843 0.846 0.872 0.881 0.881 0.912 0.912
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17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
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0.925 0.957 0.957 0.966 0.979 0.992 0.998 1.032
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||
|
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
|
||
|
1.039 1.039 1.043 1.059 1.059 1.094 1.099 1.099
|
||
|
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
|
||
|
1.135 1.135 1.171 1.183 1.208 1.242 1.262 1.262
|
||
|
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
|
||
|
1.268 1.269 1.342 1.342 1.353 1.366 1.383 1.398
|
||
|
7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
|
||
|
1.398 1.474 1.510 1.518 1.518 1.528 1.589 1.605
|
||
|
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
|
||
|
1.605 1.634 1.650 1.650 1.659 1.674 1.742 1.758
|
||
|
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
|
||
|
1.758 1.763 1.763 1.784 1.849 1.853 1.853 1.883
|
||
|
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
|
||
|
1.889 1.950 1.990 1.990 2.034 2.034 2.119 2.154
|
||
|
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
|
||
|
2.165 2.166 2.166 2.335 2.366 2.416 2.440 2.595
|
||
|
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
|
||
|
2.595 2.655 2.662 2.797 2.797 2.812 2.824 2.888
|
||
|
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
||
|
2.902 2.911 2.919 2.955 2.955 3.040 3.067 3.067
|
||
|
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
||
|
3.159 3.159 3.198 3.219 3.232 3.245 3.245 3.247
|
||
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
|
||
|
3.276 3.292 3.292 3.399 3.436 3.436 3.475 3.476
|
||
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu
|
||
|
3.476 3.515 3.580 3.599 3.602 3.602 3.603 3.603
|
||
|
34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu 19 Eg 19 Eg
|
||
|
3.634 3.680 3.680 3.711 3.770 3.774 3.844 3.849
|
||
|
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
|
||
|
3.849 3.895 3.895 3.973 3.973 3.990 4.022 4.023
|
||
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
|
||
|
4.138 4.221 4.221 4.237 4.237 4.294 4.306 4.315
|
||
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
||
|
4.417 4.417 4.455 4.515 4.641 4.641 4.660 4.719
|
||
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
|
||
|
4.731 4.734 4.787 4.807 4.807 5.010 5.012 5.131
|
||
|
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
|
||
|
5.176 5.176 5.292 5.292 5.421 5.509 5.546 5.546
|
||
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
||
|
5.613 5.850 5.901 5.901 6.080 6.514 6.514 6.750
|
||
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
||
|
7.261 14.166 14.945 16.348 16.348
|
||
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
||
|
|
||
|
Beta MOs, Unrestricted
|
||
|
-- Occupied --
|
||
|
-10.189 -10.188 -10.188 -10.188 -0.871 -0.631 -0.631 -0.521
|
||
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
-0.510 -0.392 -0.363 -0.363 -0.329
|
||
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
-- Virtual --
|
||
|
-0.079 -0.079 -0.004 0.008 0.008 0.027 0.045 0.059
|
||
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
||
|
0.060 0.071 0.071 0.079 0.081 0.081 0.087 0.090
|
||
|
5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 A1g
|
||
|
0.098 0.098 0.138 0.138 0.165 0.165 0.171 0.179
|
||
|
6 Eu 6 Eu 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu
|
||
|
0.179 0.206 0.207 0.221 0.245 0.245 0.248 0.259
|
||
|
8 Eu 3 A2u 5 B1g 3 B2g 9 Eu 9 Eu 6 B1g 8 A1g
|
||
|
0.261 0.263 0.263 0.267 0.312 0.317 0.317 0.325
|
||
|
1 B1u 3 Eg 3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
|
||
|
0.335 0.335 0.349 0.373 0.373 0.394 0.396 0.396
|
||
|
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 A2u 12 Eu 12 Eu
|
||
|
0.397 0.409 0.410 0.427 0.431 0.431 0.452 0.474
|
||
|
7 B1g 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u
|
||
|
0.491 0.492 0.492 0.516 0.566 0.567 0.567 0.572
|
||
|
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
|
||
|
0.622 0.626 0.626 0.638 0.647 0.647 0.670 0.725
|
||
|
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
|
||
|
0.727 0.727 0.751 0.759 0.775 0.795 0.802 0.802
|
||
|
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
|
||
|
0.806 0.814 0.814 0.846 0.856 0.881 0.892 0.892
|
||
|
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
|
||
|
0.923 0.923 0.931 0.965 0.965 0.967 0.983 1.001
|
||
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
||
|
1.004 1.032 1.042 1.042 1.049 1.074 1.074 1.102
|
||
|
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
|
||
|
1.109 1.109 1.137 1.137 1.185 1.186 1.211 1.246
|
||
|
10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g
|
||
|
1.268 1.268 1.275 1.280 1.347 1.347 1.359 1.376
|
||
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
|
||
|
1.393 1.423 1.423 1.477 1.524 1.528 1.528 1.539
|
||
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
||
|
1.609 1.617 1.617 1.637 1.664 1.664 1.680 1.687
|
||
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g
|
||
|
1.756 1.766 1.766 1.776 1.776 1.797 1.855 1.867
|
||
|
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
|
||
|
1.867 1.891 1.900 1.958 2.005 2.005 2.039 2.039
|
||
|
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
||
|
2.137 2.166 2.174 2.174 2.183 2.359 2.375 2.419
|
||
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
|
||
|
2.469 2.609 2.609 2.661 2.672 2.833 2.833 2.834
|
||
|
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u
|
||
|
2.840 2.905 2.928 2.938 2.944 2.962 2.962 3.053
|
||
|
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
|
||
|
3.085 3.085 3.183 3.183 3.206 3.221 3.254 3.260
|
||
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
|
||
|
3.266 3.266 3.297 3.315 3.315 3.411 3.455 3.455
|
||
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
||
|
3.487 3.489 3.489 3.540 3.607 3.612 3.620 3.620
|
||
|
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu
|
||
|
3.625 3.625 3.644 3.692 3.692 3.718 3.779 3.785
|
||
|
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
|
||
|
3.870 3.875 3.875 3.897 3.897 3.978 3.978 4.002
|
||
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
||
|
4.046 4.053 4.156 4.224 4.224 4.251 4.251 4.302
|
||
|
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
||
|
4.317 4.337 4.436 4.436 4.463 4.520 4.647 4.647
|
||
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
||
|
4.662 4.723 4.735 4.748 4.807 4.807 4.810 5.016
|
||
|
15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
|
||
|
5.025 5.129 5.190 5.190 5.298 5.298 5.422 5.514
|
||
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
||
|
5.548 5.548 5.616 5.868 5.907 5.907 6.083 6.517
|
||
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
||
|
6.517 6.753 7.265 14.176 14.957 16.358 16.358
|
||
|
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
||
|
--------------------------------------------------------------
|
||
|
|
||
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
||
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
--------------------------------------------------------
|
||
|
1 C -0.472691 0.525441
|
||
|
2 C -0.472691 0.525441
|
||
|
3 C -0.472691 0.525441
|
||
|
4 C -0.472691 0.525441
|
||
|
5 H 0.472691 -0.025441
|
||
|
6 H 0.472691 -0.025441
|
||
|
7 H 0.472691 -0.025441
|
||
|
8 H 0.472691 -0.025441
|
||
|
--------------------------------------------------------
|
||
|
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 -22.0331 XY -0.0000 YY -22.0331
|
||
|
XZ 0.0000 YZ 0.0000 ZZ -27.1780
|
||
|
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 -113.0395 XXXY -0.0000 XXYY -46.0441
|
||
|
XYYY 0.0000 YYYY -113.0395 XXXZ 0.0000
|
||
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
XXZZ -31.0162 XYZZ -0.0000 YYZZ -31.0162
|
||
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7730
|
||
|
-----------------------------------------------------------------
|
||
|
Archival summary:
|
||
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1914:58:562021FriMar1914:58:562021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
|
||
|
|
||
|
Total job time: 270.98s(wall), 262.96s(cpu)
|
||
|
Fri Mar 19 14:58:56 2021
|
||
|
|
||
|
*************************************************************
|
||
|
* *
|
||
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
* *
|
||
|
*************************************************************
|
||
|
|
||
|
|