407 lines
17 KiB
Plaintext
407 lines
17 KiB
Plaintext
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Running Job 1 of 1 h2_2.50.inp
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qchem h2_2.50.inp_8910.0 /mnt/beegfs/tmpdir/qchem8910/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.50.inp_8910.0 /mnt/beegfs/tmpdir/qchem8910/
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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 Jan 22 16:34:20 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem8910//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 4
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NElect 2
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-TDDFT
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$end
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$molecule
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0 3
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H 0 0 0
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H 0 0 2.50
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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 = CC-PVQZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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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 H 0.0000000000 0.0000000000 -1.2500000000
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2 H 0.0000000000 0.0000000000 1.2500000000
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----------------------------------------------------------------
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Molecular Point Group D*h NOp =***
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Largest Abelian Subgroup D2h NOp = 1
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Nuclear Repulsion Energy = 0.21167088 hartrees
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There are 2 alpha and 0 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is cc-pVQZ
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There are 20 shells and 70 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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H ( 1)
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H ( 2) 2.500000
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A cutoff of 1.0D-12 yielded 209 shell pairs
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There are 2652 function pairs
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Smallest overlap matrix eigenvalue = 1.72E-03
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Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = -0.0000000033 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 0.090382 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 0.1400281607 7.62e-04
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2 -0.9662539615 8.13e-03
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3 -0.9675452119 7.89e-03
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4 -0.9899199027 2.43e-03
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5 -0.9942833529 2.27e-05
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6 -0.9942838938 3.37e-05
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7 -0.9942850409 6.55e-07
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8 -0.9942850412 1.14e-07
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9 -0.9942850412 6.97e-09
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10 -0.9942850412 8.06e-11 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1.45s wall 1.00s
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.9942850412
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Total energy in the final basis set = -0.9942850412
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.050479 0.004272
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2 0 20 0.001740 0.000195
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3 8 12 0.000036 0.000005
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4 20 0 0.000002 0.000000 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) = 4.4979
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Total energy for state 1: -0.82898844 au
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<S**2> : 0.0406
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S( 1) --> S( 2) amplitude = -0.4282 alpha
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S( 1) --> V( 2) amplitude = 0.1595 alpha
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S( 2) --> S( 1) amplitude = 0.8690 alpha
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S( 2) --> V( 1) amplitude = 0.1801 alpha
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Excited state 2: excitation energy (eV) = 4.9506
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Total energy for state 2: -0.81235216 au
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<S**2> : 1.9622
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S( 1) --> S( 1) amplitude = 0.7199 alpha
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S( 1) --> V( 1) amplitude = 0.1715 alpha
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S( 2) --> S( 2) amplitude = -0.6384 alpha
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S( 2) --> V( 2) amplitude = 0.2019 alpha
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Excited state 3: excitation energy (eV) = 9.1544
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Total energy for state 3: -0.65786798 au
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<S**2> : 0.1789
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S( 1) --> S( 1) amplitude = 0.6706 alpha
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S( 2) --> S( 2) amplitude = 0.7352 alpha
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Excited state 4: excitation energy (eV) = 9.6777
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Total energy for state 4: -0.63863730 au
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<S**2> : 0.1726
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S( 1) --> S( 2) amplitude = 0.8616 alpha
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S( 2) --> S( 1) amplitude = 0.4721 alpha
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Excited state 5: excitation energy (eV) = 14.3993
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Total energy for state 5: -0.46512190 au
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<S**2> : 0.9614
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S( 1) --> S( 2) amplitude = 0.2365 alpha
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S( 1) --> V( 2) amplitude = 0.4659 alpha
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S( 2) --> V( 1) amplitude = 0.8357 alpha
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Excited state 6: excitation energy (eV) = 14.5184
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Total energy for state 6: -0.46074528 au
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<S**2> : 1.0245
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S( 1) --> S( 1) amplitude = -0.1715 alpha
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S( 1) --> V( 1) amplitude = 0.5725 alpha
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S( 2) --> S( 2) amplitude = 0.2109 alpha
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S( 2) --> V( 2) amplitude = 0.7681 alpha
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Excited state 7: excitation energy (eV) = 17.6402
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Total energy for state 7: -0.34602117 au
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<S**2> : 0.8740
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S( 1) --> V( 1) amplitude = 0.7978 alpha
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S( 2) --> V( 2) amplitude = -0.5953 alpha
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Excited state 8: excitation energy (eV) = 17.8158
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Total energy for state 8: -0.33956641 au
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<S**2> : 0.8914
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S( 1) --> V( 2) amplitude = 0.8300 alpha
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S( 2) --> V( 1) amplitude = -0.4993 alpha
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S( 2) --> V( 3) amplitude = -0.2201 alpha
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Excited state 9: excitation energy (eV) = 18.3472
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Total energy for state 9: -0.32003908 au
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<S**2> : 0.9519
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S( 1) --> V( 2) amplitude = 0.2082 alpha
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S( 1) --> V( 8) amplitude = -0.1570 alpha
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S( 2) --> V( 3) amplitude = 0.9570 alpha
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Excited state 10: excitation energy (eV) = 18.5040
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Total energy for state 10: -0.31427394 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = -0.3572 alpha
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S( 2) --> V( 5) amplitude = 0.9333 alpha
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Excited state 11: excitation energy (eV) = 18.5040
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Total energy for state 11: -0.31427394 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.3572 alpha
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S( 2) --> V( 4) amplitude = 0.9333 alpha
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Excited state 12: excitation energy (eV) = 19.2126
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Total energy for state 12: -0.28823653 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.8074 alpha
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S( 2) --> V( 7) amplitude = -0.5886 alpha
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Excited state 13: excitation energy (eV) = 19.2126
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Total energy for state 13: -0.28823653 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = 0.8074 alpha
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S( 2) --> V( 6) amplitude = 0.5886 alpha
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Excited state 14: excitation energy (eV) = 19.4835
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Total energy for state 14: -0.27827965 au
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<S**2> : 0.9720
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S( 1) --> V( 3) amplitude = 0.9711 alpha
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S( 2) --> V( 8) amplitude = -0.2034 alpha
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Excited state 15: excitation energy (eV) = 22.6472
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Total energy for state 15: -0.16201421 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.5895 alpha
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S( 2) --> V( 7) amplitude = 0.8076 alpha
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Excited state 16: excitation energy (eV) = 22.6472
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Total energy for state 16: -0.16201421 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = -0.5895 alpha
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S( 2) --> V( 6) amplitude = 0.8076 alpha
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Excited state 17: excitation energy (eV) = 23.4038
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Total energy for state 17: -0.13421259 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = 0.9333 alpha
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S( 2) --> V( 5) amplitude = 0.3581 alpha
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Excited state 18: excitation energy (eV) = 23.4038
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Total energy for state 18: -0.13421259 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.9333 alpha
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S( 2) --> V( 4) amplitude = -0.3581 alpha
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Excited state 19: excitation energy (eV) = 26.8484
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Total energy for state 19: -0.00762281 au
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<S**2> : 0.9992
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S( 1) --> V( 3) amplitude = 0.2014 alpha
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S( 2) --> V( 8) amplitude = 0.9763 alpha
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Excited state 20: excitation energy (eV) = 28.1108
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Total energy for state 20: 0.03876779 au
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<S**2> : 0.9991
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S( 1) --> V( 8) amplitude = 0.9844 alpha
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S( 2) --> V( 3) amplitude = 0.1518 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 1.01s
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System time 0.00s
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Wall time 1.44s
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--------------------------------------------------------------
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Orbital Energies (a.u.)
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--------------------------------------------------------------
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Alpha MOs
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-- Occupied --
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-0.4084 -0.3600
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-- Virtual --
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0.2000 0.2124 0.3337 0.3647 0.3647 0.4445 0.4445 0.6327
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0.9794 1.0718 1.6669 1.6669 1.7149 1.7274 1.7274 1.7736
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1.8824 1.9089 1.9089 1.9298 1.9299 1.9365 1.9366 1.9926
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1.9926 2.3253 2.9127 2.9221 4.2514 4.2514 4.2921 4.2921
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4.3650 4.3770 5.8655 5.8655 5.8657 5.8657 5.8657 5.8657
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5.8658 5.8658 5.8658 5.8658 5.8684 5.8684 5.8711 5.8994
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7.8282 7.8635 7.8635 7.8844 7.8845 7.8887 7.8888 7.9181
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7.9181 8.1051 9.3408 9.3465 9.4521 9.4521 9.4707 9.4707
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9.4922 9.5383 22.2878 22.3976
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--------------------------------------------------------------
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Ground-State Mulliken Net Atomic Charges
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Atom Charge (a.u.) Spin (a.u.)
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--------------------------------------------------------
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1 H -0.000000 1.000000
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2 H 0.000000 1.000000
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--------------------------------------------------------
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Sum of atomic charges = -0.000000
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Sum of spin charges = 2.000000
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-----------------------------------------------------------------
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Cartesian Multipole Moments
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-----------------------------------------------------------------
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Charge (ESU x 10^10)
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-0.0000
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Dipole Moment (Debye)
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X -0.0000 Y 0.0000 Z 0.0000
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Tot 0.0000
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Quadrupole Moments (Debye-Ang)
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XX -2.7234 XY -0.0000 YY -2.7234
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XZ -0.0000 YZ 0.0000 ZZ -2.9937
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Octopole Moments (Debye-Ang^2)
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XXX -0.0000 XXY 0.0000 XYY -0.0000
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YYY 0.0000 XXZ 0.0000 XYZ -0.0000
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YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
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ZZZ 0.0000
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Hexadecapole Moments (Debye-Ang^3)
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XXXX -3.5019 XXXY -0.0000 XXYY -1.1673
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XYYY -0.0000 YYYY -3.5019 XXXZ 0.0000
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XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
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XXZZ -5.5798 XYZZ -0.0000 YYZZ -5.5798
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XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5091
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-----------------------------------------------------------------
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Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:242021FriJan2216:34:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.5\\\@
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Total job time: 3.81s(wall), 2.58s(cpu)
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Fri Jan 22 16:34:24 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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