421 lines
20 KiB
Plaintext
421 lines
20 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_PBE0_avdz.inp
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qchem CBD_sf_td_PBE0_avdz.inp_35555.0 /mnt/beegfs/tmpdir/qchem35555/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avdz.inp_35555.0 /mnt/beegfs/tmpdir/qchem35555/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Wed Apr 14 12:03:26 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem35555//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-PBE0
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$end
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$molecule
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0 3
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C 0.000000 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 = PBE0
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 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-pVDZ
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There are 56 shells and 128 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.439248
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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 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.01E-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 = 0.0000000023 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: 0.2500 Hartree-Fock + 0.7500 PBE
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Correlation: 1.0000 PBE
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.3900926505 2.58e-02
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2 -154.4389088038 2.51e-03
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3 -154.4295850031 2.76e-03
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4 -154.4995240917 1.19e-04
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5 -154.4996528832 2.73e-05
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6 -154.4996618501 5.56e-06
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7 -154.4996626158 1.00e-06
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8 -154.4996626363 1.23e-07
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9 -154.4996626378 1.32e-08
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10 -154.4996626413 1.53e-09
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11 -154.4996626426 1.89e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 9.49s wall 9.00s
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<S^2> = 2.005420328
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SCF energy in the final basis set = -154.4996626426
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Total energy in the final basis set = -154.4996626426
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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 0.003360 0.000723
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2 0 10 0.000304 0.000039
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3 2 8 0.000046 0.000009
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4 6 4 0.000009 0.000003
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5 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) = 1.0695
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Total energy for state 1: -154.46035913 au
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<S**2> : 2.0084
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S( 1) --> S( 1) amplitude = 0.7045 alpha
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S( 2) --> S( 2) amplitude = 0.7045 alpha
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Excited state 2: excitation energy (eV) = 1.0858
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Total energy for state 2: -154.45975842 au
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<S**2> : 0.0169
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S( 1) --> S( 1) amplitude = 0.7028 alpha
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S( 2) --> S( 2) amplitude = -0.7028 alpha
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Excited state 3: excitation energy (eV) = 1.6878
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Total energy for state 3: -154.43763592 au
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<S**2> : 0.0113
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S( 1) --> S( 2) amplitude = 0.7060 alpha
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S( 2) --> S( 1) amplitude = 0.7060 alpha
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Excited state 4: excitation energy (eV) = 1.7657
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Total energy for state 4: -154.43477462 au
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<S**2> : 0.0106
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S( 1) --> S( 2) amplitude = -0.7062 alpha
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S( 2) --> S( 1) amplitude = 0.7062 alpha
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Excited state 5: excitation energy (eV) = 4.7333
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Total energy for state 5: -154.32571635 au
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<S**2> : 1.0061
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S( 1) --> V( 1) amplitude = 0.9932 alpha
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Excited state 6: excitation energy (eV) = 4.7333
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Total energy for state 6: -154.32571635 au
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<S**2> : 1.0061
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S( 2) --> V( 1) amplitude = 0.9932 alpha
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Excited state 7: excitation energy (eV) = 5.0524
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Total energy for state 7: -154.31399128 au
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<S**2> : 1.0068
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S( 1) --> V( 2) amplitude = -0.6982 alpha
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S( 2) --> V( 3) amplitude = 0.6982 alpha
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Excited state 8: excitation energy (eV) = 5.0706
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Total energy for state 8: -154.31332041 au
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<S**2> : 1.0062
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S( 1) --> V( 2) amplitude = 0.6990 alpha
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S( 2) --> V( 3) amplitude = 0.6990 alpha
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Excited state 9: excitation energy (eV) = 5.1235
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Total energy for state 9: -154.31137671 au
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<S**2> : 1.0057
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S( 1) --> V( 3) amplitude = 0.6994 alpha
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S( 2) --> V( 2) amplitude = -0.6994 alpha
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Excited state 10: excitation energy (eV) = 5.1402
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Total energy for state 10: -154.31076251 au
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<S**2> : 1.0055
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S( 1) --> V( 3) amplitude = 0.7001 alpha
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S( 2) --> V( 2) amplitude = 0.7001 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 11.22s
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System time 0.00s
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Wall time 11.65s
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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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-10.255 -10.254 -10.254 -10.254 -0.921 -0.675 -0.675 -0.541
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.538 -0.415 -0.414 -0.378 -0.378 -0.201 -0.201
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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 0.016 0.016 0.037 0.042 0.058 0.075 0.076
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4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g
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0.090 0.090 0.095 0.095 0.112 0.122 0.122 0.122
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5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
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0.144 0.163 0.195 0.195 0.209 0.214 0.214 0.260
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.285 0.285 0.300 0.313 0.313 0.326 0.355 0.358
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6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 1 B1u 8 A1g
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0.358 0.358 0.414 0.432 0.432 0.432 0.483 0.483
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3 Eg 3 Eg 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
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0.494 0.494 0.494 0.508 0.514 0.539 0.539 0.562
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3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
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0.613 0.615 0.629 0.629 0.630 0.709 0.709 0.719
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4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u
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0.726 0.738 0.856 0.856 0.861 0.861 0.869 0.874
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9 B1g 4 B2u 14 Eu 14 Eu 6 Eg 6 Eg 10 B1g 4 A2g
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0.929 0.929 0.991 1.100 1.137 1.150 1.188 1.199
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15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
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1.247 1.299 1.299 1.339 1.398 1.406 1.406 1.486
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6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g
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1.499 1.499 1.508 1.526 1.611 1.611 1.615 1.615
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7 Eg 7 Eg 12 B1g 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
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1.676 1.770 1.794 1.794 1.886 1.948 1.977 2.015
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6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
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2.015 2.031 2.049 2.049 2.095 2.344 2.422 2.444
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20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
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2.444 2.460 2.547 2.547 2.725 3.174 3.352 3.352
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21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
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4.118
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16 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-10.247 -10.246 -10.246 -10.246 -0.897 -0.647 -0.647 -0.533
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.522 -0.402 -0.370 -0.370 -0.335
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2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
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-- Virtual --
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-0.066 -0.066 0.010 0.021 0.021 0.041 0.071 0.081
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1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
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0.084 0.094 0.094 0.099 0.113 0.113 0.116 0.126
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5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
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0.126 0.128 0.166 0.177 0.207 0.207 0.214 0.228
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6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
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0.228 0.271 0.295 0.297 0.307 0.318 0.318 0.329
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8 Eu 5 B1g 3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g
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0.368 0.368 0.372 0.381 0.431 0.440 0.442 0.442
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3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
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0.492 0.492 0.498 0.511 0.516 0.516 0.537 0.553
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11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
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0.553 0.577 0.616 0.623 0.634 0.634 0.666 0.731
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12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 1 A1u
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0.732 0.732 0.735 0.763 0.861 0.861 0.878 0.887
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5 Eg 5 Eg 9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g
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0.893 0.893 0.937 0.937 1.002 1.107 1.142 1.168
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6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
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1.218 1.233 1.267 1.306 1.306 1.351 1.400 1.425
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5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
|
|
1.425 1.509 1.512 1.525 1.525 1.541 1.639 1.639
|
|
17 Eu 14 A1g 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu
|
|
1.643 1.643 1.695 1.781 1.799 1.799 1.888 1.981
|
|
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
|
|
2.018 2.022 2.022 2.052 2.069 2.069 2.099 2.347
|
|
2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
|
|
2.449 2.450 2.450 2.463 2.561 2.561 2.731 3.190
|
|
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
|
|
3.369 3.369 4.135
|
|
23 Eu 23 Eu 16 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.337148 0.565078
|
|
2 C 0.337148 0.565078
|
|
3 C 0.337148 0.565078
|
|
4 C 0.337148 0.565078
|
|
5 H -0.337148 -0.065078
|
|
6 H -0.337148 -0.065078
|
|
7 H -0.337148 -0.065078
|
|
8 H -0.337148 -0.065078
|
|
--------------------------------------------------------
|
|
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 -21.7271 XY 0.0000 YY -21.7271
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.1495
|
|
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 -109.9889 XXXY 0.0000 XXYY -46.1539
|
|
XYYY 0.0000 YYYY -109.9889 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -30.4613 XYZZ 0.0000 YYZZ -30.4613
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.3413
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:03:482021WedApr1412:03:482021\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: 22.17s(wall), 20.90s(cpu)
|
|
Wed Apr 14 12:03:48 2021
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|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
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* *
|
|
*************************************************************
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