422 lines
18 KiB
Plaintext
422 lines
18 KiB
Plaintext
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Running Job 1 of 1 h2_3.85.inp
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qchem h2_3.85.inp_22306.0 /mnt/beegfs/tmpdir/qchem22306/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.85.inp_22306.0 /mnt/beegfs/tmpdir/qchem22306/
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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 16:35:48 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem22306//
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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 3.85
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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 -1.9250000000
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2 H 0.0000000000 0.0000000000 1.9250000000
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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 = 0.13744863 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) 3.850000
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A cutoff of 1.0D-12 yielded 180 shell pairs
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There are 2161 function pairs
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Smallest overlap matrix eigenvalue = 1.80E-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 = -0.0000000008 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 0.0722367938 6.90e-04
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2 -0.9743430308 7.90e-03
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3 -0.9754176960 7.68e-03
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4 -0.9958047360 1.50e-03
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5 -0.9972850961 5.75e-05
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6 -0.9972858938 2.56e-05
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7 -0.9972863640 1.67e-06
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8 -0.9972863655 1.75e-08
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9 -0.9972863655 2.83e-09
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10 -0.9972863655 2.49e-11 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1.17s wall 1.00s
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.9972863655
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Total energy in the final basis set = -0.9972863655
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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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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 0.043017 0.004318
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2 0 20 0.001359 0.000140
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3 12 8 0.000022 0.000003
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4 20 0 0.000003 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) = 4.8772
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Total energy for state 1: -0.81805123 au
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<S**2> : 0.0370
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S( 1) --> S( 2) amplitude = 0.6353 alpha
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S( 1) --> V( 2) amplitude = 0.1718 alpha
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S( 2) --> S( 1) amplitude = 0.7216 alpha
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S( 2) --> V( 1) amplitude = -0.2075 alpha
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Excited state 2: excitation energy (eV) = 4.8923
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Total energy for state 2: -0.81749848 au
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<S**2> : 1.9627
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S( 1) --> S( 1) amplitude = 0.6960 alpha
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S( 1) --> V( 1) amplitude = -0.2036 alpha
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S( 2) --> S( 2) amplitude = 0.6632 alpha
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S( 2) --> V( 2) amplitude = 0.1762 alpha
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Excited state 3: excitation energy (eV) = 9.7999
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Total energy for state 3: -0.63714653 au
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<S**2> : 0.2166
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S( 1) --> S( 1) amplitude = -0.7025 alpha
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S( 2) --> S( 2) amplitude = 0.7072 alpha
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Excited state 4: excitation energy (eV) = 9.8207
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Total energy for state 4: -0.63638141 au
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<S**2> : 0.2124
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S( 1) --> S( 2) amplitude = 0.7303 alpha
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S( 2) --> S( 1) amplitude = -0.6766 alpha
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Excited state 5: excitation energy (eV) = 14.4366
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Total energy for state 5: -0.46675080 au
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<S**2> : 0.9460
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S( 1) --> S( 2) amplitude = 0.2495 alpha
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S( 1) --> V( 2) amplitude = -0.5620 alpha
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S( 2) --> V( 1) amplitude = 0.7666 alpha
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Excited state 6: excitation energy (eV) = 14.4715
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Total energy for state 6: -0.46546893 au
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<S**2> : 1.0142
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S( 1) --> V( 1) amplitude = 0.7376 alpha
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S( 2) --> S( 2) amplitude = 0.2432 alpha
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S( 2) --> V( 2) amplitude = -0.6014 alpha
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Excited state 7: excitation energy (eV) = 17.7453
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Total energy for state 7: -0.34515768 au
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<S**2> : 0.8537
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S( 1) --> V( 1) amplitude = 0.5901 alpha
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S( 1) --> V( 3) amplitude = -0.3008 alpha
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S( 2) --> V( 2) amplitude = 0.7121 alpha
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S( 2) --> V( 8) amplitude = 0.2315 alpha
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Excited state 8: excitation energy (eV) = 17.7712
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Total energy for state 8: -0.34420632 au
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<S**2> : 0.8608
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S( 1) --> V( 2) amplitude = 0.7336 alpha
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S( 1) --> V( 8) amplitude = 0.2290 alpha
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S( 2) --> V( 1) amplitude = 0.5502 alpha
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S( 2) --> V( 3) amplitude = -0.3252 alpha
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Excited state 9: excitation energy (eV) = 19.2757
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Total energy for state 9: -0.28891891 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = -0.6814 alpha
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S( 2) --> V( 4) amplitude = 0.7307 alpha
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Excited state 10: excitation energy (eV) = 19.2757
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Total energy for state 10: -0.28891891 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = 0.6814 alpha
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S( 2) --> V( 5) amplitude = 0.7307 alpha
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Excited state 11: excitation energy (eV) = 19.2802
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Total energy for state 11: -0.28875297 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = -0.6994 alpha
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S( 2) --> V( 6) amplitude = 0.7135 alpha
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Excited state 12: excitation energy (eV) = 19.2802
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Total energy for state 12: -0.28875297 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.6994 alpha
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S( 2) --> V( 7) amplitude = 0.7135 alpha
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Excited state 13: excitation energy (eV) = 19.9909
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Total energy for state 13: -0.26263437 au
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<S**2> : 0.9625
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S( 1) --> V( 2) amplitude = 0.3270 alpha
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S( 1) --> V( 8) amplitude = -0.5071 alpha
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S( 2) --> V( 1) amplitude = 0.2274 alpha
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S( 2) --> V( 3) amplitude = 0.7629 alpha
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Excited state 14: excitation energy (eV) = 20.0300
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Total energy for state 14: -0.26119779 au
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<S**2> : 0.9647
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S( 1) --> V( 1) amplitude = 0.2311 alpha
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S( 1) --> V( 3) amplitude = 0.7464 alpha
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S( 2) --> V( 2) amplitude = 0.3019 alpha
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S( 2) --> V( 8) amplitude = -0.5441 alpha
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Excited state 15: excitation energy (eV) = 23.4275
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Total energy for state 15: -0.13634182 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = 0.7141 alpha
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S( 2) --> V( 6) amplitude = 0.7000 alpha
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Excited state 16: excitation energy (eV) = 23.4275
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Total energy for state 16: -0.13634182 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.7141 alpha
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S( 2) --> V( 7) amplitude = -0.7000 alpha
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Excited state 17: excitation energy (eV) = 23.4323
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Total energy for state 17: -0.13616580 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.7313 alpha
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S( 2) --> V( 4) amplitude = 0.6821 alpha
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Excited state 18: excitation energy (eV) = 23.4323
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Total energy for state 18: -0.13616580 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = 0.7313 alpha
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S( 2) --> V( 5) amplitude = -0.6821 alpha
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Excited state 19: excitation energy (eV) = 23.6034
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Total energy for state 19: -0.12987773 au
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<S**2> : 0.9988
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S( 1) --> V( 3) amplitude = 0.5884 alpha
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S( 2) --> V( 8) amplitude = 0.8029 alpha
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Excited state 20: excitation energy (eV) = 23.6606
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Total energy for state 20: -0.12777654 au
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<S**2> : 0.9979
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S( 1) --> V( 8) amplitude = 0.8273 alpha
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S( 2) --> V( 3) amplitude = 0.5536 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 0.71s
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System time 0.00s
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Wall time 1.21s
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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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-0.3878 -0.3815
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-- Virtual --
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0.1747 0.2189 0.3897 0.4010 0.4010 0.4046 0.4046 0.4374
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1.0270 1.0288 1.6740 1.6997 1.6997 1.7060 1.7060 1.7534
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1.9332 1.9332 1.9332 1.9332 1.9334 1.9334 1.9334 1.9334
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1.9339 1.9355 2.8874 2.8894 4.2335 4.2610 4.2610 4.2676
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4.2676 4.3169 5.8644 5.8644 5.8651 5.8651 5.8651 5.8651
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5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651
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7.8853 7.8853 7.8854 7.8854 7.8855 7.8855 7.8855 7.8855
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7.8859 7.8864 9.3267 9.3287 9.4412 9.4544 9.4544 9.4577
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9.4577 9.4842 22.1525 22.2132
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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 -2.7597 XY 0.0000 YY -2.7597
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XZ 0.0000 YZ 0.0000 ZZ -2.7711
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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
|
|
ZZZ 0.0000
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|
Hexadecapole Moments (Debye-Ang^3)
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|
XXXX -3.5982 XXXY 0.0000 XXYY -1.1994
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|
XYYY 0.0000 YYYY -3.5982 XXXZ 0.0000
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|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -11.4319 XYZZ 0.0000 YYZZ -11.4319
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|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -65.0593
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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\FriJan2216:35:512021FriJan2216:35:512021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.85\\\@
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Total job time: 2.74s(wall), 2.00s(cpu)
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Fri Jan 22 16:35:51 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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