439 lines
18 KiB
Plaintext
439 lines
18 KiB
Plaintext
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Running Job 1 of 1 h2_2.90.inp
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qchem h2_2.90.inp_48752.0 /mnt/beegfs/tmpdir/qchem48752/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.90.inp_48752.0 /mnt/beegfs/tmpdir/qchem48752/
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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 16:44:51 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem48752//
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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-CIS
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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 2.90
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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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 -1.4500000000
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2 H 0.0000000000 0.0000000000 1.4500000000
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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 = 0.18247490 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) 2.900000
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A cutoff of 1.0D-12 yielded 202 shell pairs
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There are 2589 function pairs
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Smallest overlap matrix eigenvalue = 1.76E-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 = -0.0000000005 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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Hartree-Fock
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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 0.1230775307 7.85e-04
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2 24.7909235280 2.03e-01
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3 24.7303386634 2.04e-01
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4 24.7344577973 2.04e-01
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5 24.7239611826 2.04e-01
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6 24.7233529450 2.04e-01
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7 24.7271468519 2.04e-01
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8 24.7224123641 2.04e-01
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9 24.7139728132 2.04e-01
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10 24.7523555293 2.04e-01
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11 24.7590938819 2.04e-01
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12 24.7659084859 2.03e-01
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13 24.8257094029 2.03e-01
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14 24.8566717303 2.03e-01
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15 24.9017040006 2.03e-01
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16 25.0026739932 2.03e-01
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17 -0.9801502459 2.26e-03
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18 -0.9980734818 4.72e-04
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19 -0.9990509934 6.59e-05
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20 -0.9990766500 1.00e-05
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21 -0.9990775692 1.72e-07
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22 -0.9990775694 2.90e-08
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23 -0.9990775694 6.78e-09
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24 -0.9990775694 5.36e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 2.05s wall 3.00s
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.9990775694
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Total energy in the final basis set = -0.9990775694
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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 UCIS 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 0.093667 0.008311
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2 0 20 0.006464 0.000620
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3 2 18 0.000274 0.000032
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4 20 0 0.000004 0.000000 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.0552
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Total energy for state 1: -1.00110539 au
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<S**2> : 0.0002
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S( 1) --> S( 2) amplitude = 0.5718 alpha
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S( 1) --> V( 2) amplitude = -0.2910 alpha
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S( 2) --> S( 1) amplitude = 0.6858 alpha
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S( 2) --> V( 1) amplitude = 0.3204 alpha
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Excited state 2: excitation energy (eV) = 0.0000
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Total energy for state 2: -0.99907757 au
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<S**2> : 2.0000
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S( 1) --> S( 1) amplitude = 0.6318 alpha
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S( 1) --> V( 1) amplitude = 0.3038 alpha
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S( 2) --> S( 2) amplitude = 0.6295 alpha
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S( 2) --> V( 2) amplitude = -0.3116 alpha
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Excited state 3: excitation energy (eV) = 9.8729
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Total energy for state 3: -0.63625428 au
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<S**2> : 0.2349
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S( 1) --> S( 1) amplitude = 0.7365 alpha
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S( 1) --> V( 3) amplitude = 0.1773 alpha
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S( 2) --> S( 2) amplitude = -0.6387 alpha
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Excited state 4: excitation energy (eV) = 9.9199
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Total energy for state 4: -0.63452905 au
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<S**2> : 0.2704
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S( 1) --> S( 2) amplitude = -0.6458 alpha
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S( 1) --> V( 2) amplitude = 0.1720 alpha
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S( 2) --> S( 1) amplitude = 0.7037 alpha
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S( 2) --> V( 1) amplitude = -0.1529 alpha
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S( 2) --> V( 3) amplitude = 0.1747 alpha
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Excited state 5: excitation energy (eV) = 12.9240
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Total energy for state 5: -0.52412975 au
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<S**2> : 0.9930
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S( 1) --> S( 1) amplitude = 0.2222 alpha
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S( 1) --> V( 1) amplitude = -0.5799 alpha
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S( 2) --> S( 2) amplitude = 0.4000 alpha
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S( 2) --> V( 2) amplitude = 0.6474 alpha
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Excited state 6: excitation energy (eV) = 13.0217
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Total energy for state 6: -0.52053840 au
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<S**2> : 0.9553
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S( 1) --> S( 2) amplitude = -0.4605 alpha
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S( 1) --> V( 2) amplitude = -0.5409 alpha
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S( 2) --> S( 1) amplitude = -0.1684 alpha
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S( 2) --> V( 1) amplitude = 0.6535 alpha
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Excited state 7: excitation energy (eV) = 15.9754
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Total energy for state 7: -0.41199258 au
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<S**2> : 0.9095
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S( 1) --> S( 2) amplitude = 0.1884 alpha
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S( 1) --> V( 2) amplitude = -0.1571 alpha
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S( 1) --> V( 8) amplitude = -0.3593 alpha
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S( 2) --> V( 1) amplitude = -0.1937 alpha
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S( 2) --> V( 3) amplitude = 0.8735 alpha
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Excited state 8: excitation energy (eV) = 16.1820
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Total energy for state 8: -0.40439882 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.6044 alpha
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S( 2) --> V( 4) amplitude = 0.7920 alpha
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Excited state 9: excitation energy (eV) = 16.1820
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Total energy for state 9: -0.40439882 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = -0.6044 alpha
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S( 2) --> V( 5) amplitude = 0.7920 alpha
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Excited state 10: excitation energy (eV) = 16.3012
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Total energy for state 10: -0.40001879 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = 0.7216 alpha
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S( 2) --> V( 6) amplitude = 0.6868 alpha
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Excited state 11: excitation energy (eV) = 16.3012
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Total energy for state 11: -0.40001879 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.7216 alpha
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S( 2) --> V( 7) amplitude = -0.6868 alpha
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Excited state 12: excitation energy (eV) = 16.4723
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Total energy for state 12: -0.39373164 au
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<S**2> : 0.9079
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S( 1) --> V( 1) amplitude = -0.2267 alpha
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S( 1) --> V( 3) amplitude = 0.8473 alpha
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S( 2) --> S( 2) amplitude = 0.1779 alpha
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S( 2) --> V( 8) amplitude = -0.4064 alpha
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Excited state 13: excitation energy (eV) = 19.0268
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Total energy for state 13: -0.29985508 au
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<S**2> : 0.8849
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S( 1) --> V( 1) amplitude = 0.7039 alpha
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S( 1) --> V( 3) amplitude = 0.2612 alpha
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S( 2) --> V( 2) amplitude = 0.6536 alpha
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Excited state 14: excitation energy (eV) = 19.0553
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Total energy for state 14: -0.29880903 au
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<S**2> : 0.8856
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S( 1) --> V( 2) amplitude = 0.7373 alpha
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S( 2) --> V( 1) amplitude = 0.6235 alpha
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S( 2) --> V( 3) amplitude = 0.2413 alpha
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Excited state 15: excitation energy (eV) = 23.6621
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Total energy for state 15: -0.12951062 au
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<S**2> : 1.0000
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S( 1) --> V( 4) amplitude = -0.6901 alpha
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S( 2) --> V( 6) amplitude = 0.7235 alpha
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Excited state 16: excitation energy (eV) = 23.6621
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Total energy for state 16: -0.12951062 au
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<S**2> : 1.0000
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S( 1) --> V( 5) amplitude = 0.6901 alpha
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S( 2) --> V( 7) amplitude = 0.7235 alpha
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Excited state 17: excitation energy (eV) = 23.8063
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Total energy for state 17: -0.12421188 au
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<S**2> : 1.0000
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S( 1) --> V( 6) amplitude = 0.7936 alpha
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S( 2) --> V( 4) amplitude = -0.6079 alpha
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Excited state 18: excitation energy (eV) = 23.8063
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Total energy for state 18: -0.12421188 au
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<S**2> : 1.0000
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S( 1) --> V( 7) amplitude = 0.7936 alpha
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S( 2) --> V( 5) amplitude = 0.6079 alpha
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Excited state 19: excitation energy (eV) = 25.2589
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Total energy for state 19: -0.07083140 au
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<S**2> : 0.9922
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S( 1) --> V( 3) amplitude = 0.4122 alpha
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S( 2) --> V( 8) amplitude = 0.9025 alpha
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Excited state 20: excitation energy (eV) = 25.8653
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Total energy for state 20: -0.04854597 au
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<S**2> : 0.9921
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S( 1) --> V( 8) amplitude = 0.9235 alpha
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S( 2) --> V( 3) amplitude = 0.3597 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 0.94s
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System time 0.00s
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Wall time 1.23s
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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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-0.5150 -0.4853
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-- Virtual --
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0.2400 0.2602 0.3952 0.4561 0.4561 0.5009 0.5009 0.6465
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1.0873 1.1593 1.7859 1.7974 1.7974 1.8530 1.8530 1.8938
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2.0644 2.0644 2.0681 2.0681 2.0688 2.0688 2.0696 2.0776
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2.0776 2.2357 3.0301 3.0995 4.4101 4.4101 4.4566 4.4566
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4.4639 4.5482 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556
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6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0576 6.0607
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8.1114 8.1185 8.1185 8.1216 8.1216 8.1220 8.1220 8.1259
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8.1259 8.1675 9.6223 9.6683 9.6916 9.6916 9.7129 9.7129
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9.7282 9.7502 22.2930 22.6401
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--------------------------------------------------------------
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Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 H -0.000000 1.000000
|
|
2 H 0.000000 1.000000
|
|
--------------------------------------------------------
|
|
Sum of atomic charges = 0.000000
|
|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
0.0000
|
|
Dipole Moment (Debye)
|
|
X -0.0000 Y 0.0000 Z 0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -2.6737 XY 0.0000 YY -2.6737
|
|
XZ 0.0000 YZ 0.0000 ZZ -2.7799
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX -0.0000 XXY 0.0000 XYY -0.0000
|
|
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
|
|
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
|
|
ZZZ 0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -3.3215 XXXY 0.0000 XXYY -1.1072
|
|
XYYY 0.0000 YYYY -3.3215 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -6.7904 XYZZ 0.0000 YYZZ -6.7904
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.6841
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:552021FriJan2216:44:552021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.9\\HF=-0.999077569\\@
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|
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Total job time: 3.60s(wall), 3.10s(cpu)
|
|
Fri Jan 22 16:44:55 2021
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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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