417 lines
17 KiB
Plaintext
417 lines
17 KiB
Plaintext
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Running Job 1 of 1 h2_3.55.inp
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qchem h2_3.55.inp_19574.0 /mnt/beegfs/tmpdir/qchem19574/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.55.inp_19574.0 /mnt/beegfs/tmpdir/qchem19574/
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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 16:35:28 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem19574//
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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 3.55
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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 -1.7750000000
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2 H 0.0000000000 0.0000000000 1.7750000000
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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 = 0.14906400 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) 3.550000
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A cutoff of 1.0D-12 yielded 190 shell pairs
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There are 2245 function pairs
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Smallest overlap matrix eigenvalue = 1.79E-03
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Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = -0.0000000007 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 0.0828455131 7.01e-04
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2 -0.9736935347 7.94e-03
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3 -0.9747956348 7.72e-03
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4 -0.9955020453 1.57e-03
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5 -0.9971542954 4.48e-05
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6 -0.9971546097 2.70e-05
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7 -0.9971551484 1.75e-06
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8 -0.9971551501 3.05e-08
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9 -0.9971551501 1.82e-09
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10 -0.9971551501 2.65e-11 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1.21s wall 2.00s
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.9971551501
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Total energy in the final basis set = -0.9971551501
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Q-Chem warning in module 0, line 198:
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OriOrb: Failure to resolve orbital degeneracies.
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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 0.044102 0.004344
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2 0 20 0.001398 0.000140
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3 10 10 0.000024 0.000003
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4 20 0 0.000003 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) = 4.8621
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Total energy for state 1: -0.81847773 au
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<S**2> : 0.0374
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S( 1) --> S( 2) amplitude = 0.6128 alpha
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S( 1) --> V( 2) amplitude = -0.1714 alpha
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S( 2) --> S( 1) amplitude = 0.7422 alpha
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S( 2) --> V( 1) amplitude = 0.2032 alpha
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Excited state 2: excitation energy (eV) = 4.8950
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Total energy for state 2: -0.81726618 au
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<S**2> : 1.9623
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S( 1) --> S( 1) amplitude = 0.7025 alpha
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S( 1) --> V( 1) amplitude = 0.1980 alpha
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S( 2) --> S( 2) amplitude = 0.6575 alpha
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S( 2) --> V( 2) amplitude = -0.1786 alpha
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Excited state 3: excitation energy (eV) = 9.6679
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Total energy for state 3: -0.64186588 au
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<S**2> : 0.2129
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S( 1) --> S( 1) amplitude = -0.6962 alpha
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S( 2) --> S( 2) amplitude = 0.7125 alpha
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Excited state 4: excitation energy (eV) = 9.7117
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Total energy for state 4: -0.64025521 au
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<S**2> : 0.2076
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S( 1) --> S( 2) amplitude = 0.7478 alpha
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S( 2) --> S( 1) amplitude = -0.6547 alpha
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Excited state 5: excitation energy (eV) = 14.5211
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Total energy for state 5: -0.46351447 au
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<S**2> : 0.9497
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S( 1) --> S( 2) amplitude = -0.2528 alpha
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S( 1) --> V( 2) amplitude = -0.5754 alpha
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S( 2) --> V( 1) amplitude = 0.7562 alpha
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Excited state 6: excitation energy (eV) = 14.5572
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Total energy for state 6: -0.46218831 au
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<S**2> : 1.0200
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S( 1) --> V( 1) amplitude = 0.7049 alpha
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S( 2) --> S( 2) amplitude = -0.2424 alpha
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S( 2) --> V( 2) amplitude = -0.6400 alpha
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Excited state 7: excitation energy (eV) = 17.6099
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Total energy for state 7: -0.35000267 au
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<S**2> : 0.8478
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S( 1) --> V( 1) amplitude = 0.6312 alpha
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S( 1) --> V( 3) amplitude = 0.3179 alpha
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S( 2) --> V( 2) amplitude = 0.6757 alpha
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S( 2) --> V( 8) amplitude = -0.2081 alpha
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Excited state 8: excitation energy (eV) = 17.6206
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Total energy for state 8: -0.34961080 au
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<S**2> : 0.8596
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S( 1) --> V( 2) amplitude = 0.7122 alpha
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S( 1) --> V( 8) amplitude = -0.2059 alpha
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S( 2) --> V( 1) amplitude = 0.5643 alpha
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S( 2) --> V( 3) amplitude = 0.3621 alpha
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Excited state 9: excitation energy (eV) = 19.2604
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Total energy for state 9: -0.28934690 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.6565 alpha
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S( 2) --> V( 4) amplitude = 0.7532 alpha
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Excited state 10: excitation energy (eV) = 19.2604
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Total energy for state 10: -0.28934690 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = -0.6565 alpha
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S( 2) --> V( 5) amplitude = 0.7532 alpha
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Excited state 11: excitation energy (eV) = 19.2788
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Total energy for state 11: -0.28867283 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = 0.7042 alpha
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S( 2) --> V( 6) amplitude = 0.7087 alpha
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Excited state 12: excitation energy (eV) = 19.2788
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Total energy for state 12: -0.28867283 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = -0.7042 alpha
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S( 2) --> V( 7) amplitude = 0.7087 alpha
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Excited state 13: excitation energy (eV) = 19.8263
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Total energy for state 13: -0.26855262 au
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<S**2> : 0.9656
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S( 1) --> V( 2) amplitude = -0.3513 alpha
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S( 1) --> V( 8) amplitude = -0.3648 alpha
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S( 2) --> V( 1) amplitude = -0.2248 alpha
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S( 2) --> V( 3) amplitude = 0.8310 alpha
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Excited state 14: excitation energy (eV) = 19.9497
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Total energy for state 14: -0.26401756 au
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<S**2> : 0.9699
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S( 1) --> V( 1) amplitude = -0.2248 alpha
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S( 1) --> V( 3) amplitude = 0.8251 alpha
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S( 2) --> V( 2) amplitude = -0.3076 alpha
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S( 2) --> V( 8) amplitude = -0.4141 alpha
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Excited state 15: excitation energy (eV) = 23.2794
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Total energy for state 15: -0.14165151 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = 0.7094 alpha
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S( 2) --> V( 6) amplitude = -0.7048 alpha
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Excited state 16: excitation energy (eV) = 23.2794
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Total energy for state 16: -0.14165151 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.7094 alpha
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S( 2) --> V( 7) amplitude = 0.7048 alpha
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Excited state 17: excitation energy (eV) = 23.2989
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Total energy for state 17: -0.14093689 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.7537 alpha
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S( 2) --> V( 4) amplitude = -0.6572 alpha
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Excited state 18: excitation energy (eV) = 23.2989
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Total energy for state 18: -0.14093689 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = 0.7537 alpha
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S( 2) --> V( 5) amplitude = 0.6572 alpha
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Excited state 19: excitation energy (eV) = 23.8722
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Total energy for state 19: -0.11986908 au
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<S**2> : 0.9975
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S( 1) --> V( 3) amplitude = 0.4584 alpha
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S( 2) --> V( 8) amplitude = 0.8836 alpha
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Excited state 20: excitation energy (eV) = 24.0388
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Total energy for state 20: -0.11374596 au
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<S**2> : 0.9965
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S( 1) --> V( 8) amplitude = 0.9053 alpha
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S( 2) --> V( 3) amplitude = 0.4139 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 0.78s
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System time 0.00s
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Wall time 1.66s
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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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-0.3896 -0.3796
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-- Virtual --
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0.1793 0.2168 0.3730 0.3983 0.3983 0.4073 0.4073 0.4673
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1.0273 1.0322 1.6463 1.6953 1.6953 1.7107 1.7107 1.7928
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1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9336 1.9336
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1.9345 1.9435 2.8796 2.8983 4.2095 4.2565 4.2565 4.2726
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4.2726 4.3611 5.8649 5.8650 5.8652 5.8652 5.8652 5.8652
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5.8652 5.8652 5.8652 5.8652 5.8653 5.8653 5.8653 5.8653
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7.8854 7.8854 7.8855 7.8855 7.8856 7.8856 7.8857 7.8857
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7.8858 7.8880 9.3247 9.3352 9.4290 9.4522 9.4522 9.4602
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9.4602 9.5050 22.0834 22.3011
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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 -2.7574 XY 0.0000 YY -2.7574
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XZ 0.0000 YZ -0.0000 ZZ -2.7857
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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 -3.5915 XXXY 0.0000 XXYY -1.1972
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XYYY 0.0000 YYYY -3.5915 XXXZ -0.0000
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XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
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XXZZ -9.9007 XYZZ 0.0000 YYZZ -9.9007
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XZZZ -0.0000 YZZZ -0.0000 ZZZZ -55.9378
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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\FriJan2216:35:312021FriJan2216:35:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.55\\\@
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Total job time: 3.32s(wall), 2.11s(cpu)
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Fri Jan 22 16:35:31 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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