431 lines
20 KiB
Plaintext
431 lines
20 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_BHHLYP_avdz.inp
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qchem CBD_sf_td_BHHLYP_avdz.inp_31648.0 /mnt/beegfs/tmpdir/qchem31648/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avdz.inp_31648.0 /mnt/beegfs/tmpdir/qchem31648/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Mon Mar 22 14:44:19 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem31648//
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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-BHHLYP
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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 = BHHLYP
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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: 0.5000 Hartree-Fock + 0.5000 B88
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Correlation: 1.0000 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 -155.6828493180 2.66e-02
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2 -154.5465720423 2.02e-03
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3 -154.5650192166 1.54e-03
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4 -154.5864117372 1.65e-04
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5 -154.5866993430 2.05e-05
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6 -154.5867068415 7.86e-06
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7 -154.5867084761 1.44e-06
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8 -154.5867085317 1.60e-07
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9 -154.5867085358 2.66e-08
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10 -154.5867085373 2.98e-09
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11 -154.5867085369 3.75e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 8.95s wall 9.00s
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<S^2> = 2.007951543
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SCF energy in the final basis set = -154.5867085369
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Total energy in the final basis set = -154.5867085369
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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 0.006483 0.001429
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2 0 10 0.001091 0.000146
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3 0 10 0.000236 0.000036
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4 2 8 0.000049 0.000012
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5 5 5 0.000015 0.000005
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6 9 1 0.000007 0.000002
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7 10 0 0.000005 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 0.4759
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Total energy for state 1: -154.56921916 au
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<S**2> : 0.0421
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S( 1) --> S( 1) amplitude = 0.6874 alpha
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S( 2) --> S( 2) amplitude = 0.6874 alpha
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Excited state 2: excitation energy (eV) = 0.5269
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Total energy for state 2: -154.56734525 au
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<S**2> : 2.0182
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S( 1) --> S( 1) amplitude = -0.6934 alpha
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S( 2) --> S( 2) amplitude = 0.6934 alpha
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Excited state 3: excitation energy (eV) = 1.7364
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Total energy for state 3: -154.52289800 au
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<S**2> : 0.0200
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S( 1) --> S( 2) amplitude = 0.7003 alpha
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S( 2) --> S( 1) amplitude = -0.7003 alpha
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Excited state 4: excitation energy (eV) = 1.9131
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Total energy for state 4: -154.51640467 au
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<S**2> : 0.0175
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S( 1) --> S( 2) amplitude = 0.7012 alpha
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S( 2) --> S( 1) amplitude = 0.7012 alpha
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Excited state 5: excitation energy (eV) = 4.7042
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Total energy for state 5: -154.41383204 au
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<S**2> : 1.0105
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S( 2) --> V( 1) amplitude = 0.9742 alpha
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S( 2) --> V( 16) amplitude = 0.1871 alpha
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Excited state 6: excitation energy (eV) = 4.7042
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Total energy for state 6: -154.41383204 au
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<S**2> : 1.0105
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S( 1) --> V( 1) amplitude = 0.9742 alpha
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S( 1) --> V( 16) amplitude = 0.1871 alpha
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Excited state 7: excitation energy (eV) = 5.0327
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Total energy for state 7: -154.40175905 au
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<S**2> : 1.0131
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S( 1) --> V( 2) amplitude = -0.6766 alpha
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S( 1) --> V( 8) amplitude = 0.1632 alpha
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S( 2) --> V( 3) amplitude = 0.6766 alpha
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S( 2) --> V( 9) amplitude = 0.1632 alpha
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Excited state 8: excitation energy (eV) = 5.0786
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Total energy for state 8: -154.40007173 au
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<S**2> : 1.0108
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S( 1) --> V( 2) amplitude = 0.6797 alpha
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S( 2) --> V( 3) amplitude = 0.6797 alpha
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Excited state 9: excitation energy (eV) = 5.1846
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Total energy for state 9: -154.39617880 au
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<S**2> : 1.0094
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S( 1) --> V( 3) amplitude = 0.6803 alpha
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S( 1) --> V( 9) amplitude = 0.1743 alpha
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S( 2) --> V( 2) amplitude = -0.6803 alpha
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S( 2) --> V( 8) amplitude = 0.1743 alpha
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Excited state 10: excitation energy (eV) = 5.2257
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Total energy for state 10: -154.39466633 au
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<S**2> : 1.0085
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S( 1) --> V( 3) amplitude = 0.6834 alpha
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S( 1) --> V( 9) amplitude = 0.1598 alpha
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S( 2) --> V( 2) amplitude = 0.6834 alpha
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S( 2) --> V( 8) amplitude = -0.1598 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 14.85s
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System time 0.00s
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Wall time 15.55s
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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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-10.614 -10.614 -10.614 -10.613 -1.014 -0.753 -0.753 -0.604
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
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-0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233
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3 A1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.014 0.024 0.024 0.042 0.073 0.075 0.089 0.095
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4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
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0.101 0.101 0.110 0.110 0.123 0.133 0.133 0.135
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5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
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0.162 0.171 0.212 0.212 0.240 0.249 0.249 0.286
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.304 0.312 0.341 0.342 0.342 0.350 0.381 0.381
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6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg
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0.390 0.391 0.440 0.457 0.466 0.466 0.509 0.509
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8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
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0.530 0.530 0.532 0.544 0.557 0.573 0.573 0.601
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4 Eg 4 Eg 3 A2g 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
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0.637 0.640 0.664 0.664 0.687 0.750 0.750 0.752
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8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u
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0.757 0.778 0.906 0.906 0.916 0.918 0.918 0.939
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9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g
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0.977 0.977 1.052 1.154 1.179 1.210 1.246 1.273
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15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
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1.319 1.358 1.358 1.415 1.475 1.475 1.476 1.560
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6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g
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1.571 1.573 1.573 1.582 1.688 1.688 1.701 1.701
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12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
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1.753 1.855 1.872 1.872 1.963 2.038 2.074 2.101
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6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
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2.101 2.117 2.140 2.140 2.188 2.435 2.519 2.540
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20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
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2.540 2.553 2.631 2.631 2.822 3.261 3.450 3.450
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21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
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4.215
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16 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-10.606 -10.605 -10.605 -10.605 -0.985 -0.720 -0.720 -0.594
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.586 -0.454 -0.424 -0.424 -0.360
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2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
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-- Virtual --
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-0.026 -0.026 0.013 0.024 0.024 0.042 0.078 0.088
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1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
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0.096 0.101 0.101 0.117 0.122 0.122 0.125 0.133
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5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
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0.133 0.135 0.169 0.214 0.214 0.214 0.242 0.259
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6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
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0.259 0.291 0.308 0.317 0.344 0.344 0.345 0.349
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8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
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0.387 0.387 0.396 0.410 0.456 0.458 0.474 0.474
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3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
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0.512 0.512 0.536 0.545 0.545 0.545 0.577 0.580
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11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
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0.580 0.609 0.638 0.640 0.667 0.667 0.721 0.754
|
|
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u
|
|
0.760 0.766 0.766 0.800 0.908 0.908 0.918 0.942
|
|
9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
|
|
0.942 0.954 0.980 0.980 1.059 1.156 1.180 1.220
|
|
6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
|
|
1.263 1.306 1.336 1.361 1.361 1.424 1.477 1.486
|
|
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
|
|
1.486 1.570 1.576 1.588 1.594 1.594 1.708 1.708
|
|
17 Eu 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu
|
|
1.725 1.725 1.768 1.863 1.875 1.875 1.963 2.062
|
|
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
|
|
2.104 2.104 2.106 2.134 2.157 2.157 2.191 2.437
|
|
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
|
|
2.539 2.544 2.544 2.555 2.642 2.642 2.825 3.271
|
|
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
|
|
3.461 3.461 4.224
|
|
23 Eu 23 Eu 16 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.384115 0.562337
|
|
2 C 0.384115 0.562337
|
|
3 C 0.384115 0.562337
|
|
4 C 0.384115 0.562337
|
|
5 H -0.384115 -0.062337
|
|
6 H -0.384115 -0.062337
|
|
7 H -0.384115 -0.062337
|
|
8 H -0.384115 -0.062337
|
|
--------------------------------------------------------
|
|
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 -21.8233 XY -0.0000 YY -21.8233
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.3325
|
|
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 -110.5270 XXXY 0.0000 XXYY -46.2118
|
|
XYYY -0.0000 YYYY -110.5270 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -30.7624 XYZZ -0.0000 YYZZ -30.7624
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.2064
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:44:442021MonMar2214:44:442021\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: 24.94s(wall), 23.98s(cpu)
|
|
Mon Mar 22 14:44:44 2021
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|
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*************************************************************
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* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
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* *
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*************************************************************
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