2021-01-21 18:12:22 +01:00
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2021-01-22 16:55:53 +01:00
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Running Job 1 of 1 h2_0.50.inp
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qchem h2_0.50.inp_40362.0 /mnt/beegfs/tmpdir/qchem40362/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.50.inp_40362.0 /mnt/beegfs/tmpdir/qchem40362/
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2021-01-21 18:12:22 +01:00
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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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2021-01-22 16:55:53 +01:00
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Q-Chem begins on Fri Jan 22 16:13:59 2021
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2021-01-21 18:12:22 +01:00
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Host:
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0
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2021-01-22 16:55:53 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem40362//
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2021-01-21 18:12:22 +01:00
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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 0.50
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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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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2021-01-22 16:55:53 +01:00
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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 -0.2500000000
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2 H 0.0000000000 0.0000000000 0.2500000000
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----------------------------------------------------------------
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Molecular Point Group D*h NOp =***
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Largest Abelian Subgroup D2h NOp = 1
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Nuclear Repulsion Energy = 1.05835442 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) 0.500000
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A cutoff of 1.0D-12 yielded 210 shell pairs
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There are 2653 function pairs
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Smallest overlap matrix eigenvalue = 8.37E-06
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Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = -0.0000000001 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 0.8100 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 0.9076446659 1.14e-03
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2 12.9476578047 1.20e-01
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3 12.9462615012 1.20e-01
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4 12.9446358144 1.20e-01
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5 12.9453720304 1.20e-01
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6 12.9455085944 1.20e-01
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7 12.9457014112 1.20e-01
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8 12.9455100979 1.20e-01
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9 12.9454485048 1.20e-01
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10 12.9454406934 1.20e-01
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11 12.9454282212 1.20e-01
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12 12.9454405618 1.20e-01
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13 12.9454706421 1.20e-01
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14 12.9454412937 1.20e-01
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15 12.9453722897 1.20e-01
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16 12.9454977957 1.20e-01
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17 -0.5475783325 3.20e-03
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18 -0.5883178475 4.56e-04
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19 -0.5889809091 4.58e-05
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20 -0.5889976626 6.58e-06
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21 -0.5889981763 1.13e-06
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22 -0.5889982129 2.05e-07
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23 -0.5889982139 1.35e-08
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24 -0.5889982139 2.08e-09
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25 -0.5889982139 5.42e-11 Convergence criterion met
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---------------------------------------
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2021-01-22 16:55:53 +01:00
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SCF time: CPU 3.51s wall 4.00s
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2021-01-21 18:12:22 +01:00
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.5889982139
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Total energy in the final basis set = -0.5889982139
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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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2021-01-22 16:55:53 +01:00
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1 0 20 0.021694 0.002568
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2 0 20 0.000585 0.000314
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3 17 3 0.000009 0.000003
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4 20 0 0.000002 0.000000 Roots Converged
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2021-01-21 18:12:22 +01:00
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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) = -6.7816
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Total energy for state 1: -0.83821801 au
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<S**2> : 0.0488
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S( 2) --> S( 1) amplitude = 0.9998 alpha
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Excited state 2: excitation energy (eV) = 5.0786
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Total energy for state 2: -0.40236264 au
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<S**2> : 1.0420
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S( 2) --> S( 2) amplitude = 0.9991 alpha
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Excited state 3: excitation energy (eV) = 5.7032
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Total energy for state 3: -0.37941086 au
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<S**2> : 0.9682
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S( 2) --> V( 1) amplitude = 0.9997 alpha
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Excited state 4: excitation energy (eV) = 11.2731
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Total energy for state 4: -0.17471875 au
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<S**2> : 1.0000
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S( 2) --> V( 3) amplitude = 1.0000 alpha
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Excited state 5: excitation energy (eV) = 11.2731
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Total energy for state 5: -0.17471875 au
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<S**2> : 1.0000
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S( 2) --> V( 2) amplitude = 1.0000 alpha
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Excited state 6: excitation energy (eV) = 12.1785
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Total energy for state 6: -0.14144556 au
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<S**2> : 1.0159
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S( 1) --> S( 1) amplitude = 0.9905 alpha
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Excited state 7: excitation energy (eV) = 14.6725
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Total energy for state 7: -0.04979233 au
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<S**2> : 0.9427
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S( 2) --> V( 4) amplitude = 0.9931 alpha
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Excited state 8: excitation energy (eV) = 20.5117
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Total energy for state 8: 0.16479340 au
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<S**2> : 1.0000
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S( 2) --> V( 6) amplitude = 0.9998 alpha
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Excited state 9: excitation energy (eV) = 20.5117
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Total energy for state 9: 0.16479340 au
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<S**2> : 1.0000
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S( 2) --> V( 5) amplitude = 0.9998 alpha
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|
|
|
|
|
Excited state 10: excitation energy (eV) = 20.9034
|
|
|
|
|
Total energy for state 10: 0.17918837 au
|
|
|
|
|
<S**2> : 0.9974
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.9993 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 11: excitation energy (eV) = 25.3659
|
|
|
|
|
Total energy for state 11: 0.34318238 au
|
|
|
|
|
<S**2> : 0.9852
|
|
|
|
|
S( 2) --> V( 8) amplitude = 0.9990 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 12: excitation energy (eV) = 26.1031
|
|
|
|
|
Total energy for state 12: 0.37027340 au
|
|
|
|
|
<S**2> : 0.0570
|
|
|
|
|
S( 1) --> S( 2) amplitude = 0.9957 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 13: excitation energy (eV) = 26.4496
|
|
|
|
|
Total energy for state 13: 0.38300723 au
|
|
|
|
|
<S**2> : 1.0013
|
|
|
|
|
S( 1) --> V( 1) amplitude = 0.9961 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 14: excitation energy (eV) = 28.6938
|
|
|
|
|
Total energy for state 14: 0.46547862 au
|
|
|
|
|
<S**2> : 0.9987
|
|
|
|
|
S( 2) --> V( 9) amplitude = 0.9994 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 15: excitation energy (eV) = 31.6240
|
|
|
|
|
Total energy for state 15: 0.57316347 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 3) amplitude = 0.9995 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 16: excitation energy (eV) = 31.6240
|
|
|
|
|
Total energy for state 16: 0.57316347 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 2) amplitude = 0.9995 alpha
|
2021-01-22 16:55:53 +01:00
|
|
|
|
|
|
|
|
Excited state 17: excitation energy (eV) = 35.1595
|
|
|
|
|
Total energy for state 17: 0.70309083 au
|
|
|
|
|
<S**2> : 0.9502
|
|
|
|
|
S( 1) --> V( 4) amplitude = 0.9959 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 18: excitation energy (eV) = 39.6956
|
|
|
|
|
Total energy for state 18: 0.86978892 au
|
|
|
|
|
<S**2> : 0.9995
|
|
|
|
|
S( 2) --> V( 10) amplitude = 0.9966 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 19: excitation energy (eV) = 41.3019
|
|
|
|
|
Total energy for state 19: 0.92881757 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 6) amplitude = 0.9998 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 20: excitation energy (eV) = 41.3019
|
|
|
|
|
Total energy for state 20: 0.92881757 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 5) amplitude = 0.9998 alpha
|
2021-01-21 18:12:22 +01:00
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SETman timing summary (seconds)
|
2021-01-22 16:55:53 +01:00
|
|
|
CPU time 0.94s
|
2021-01-21 18:12:22 +01:00
|
|
|
System time 0.00s
|
2021-01-22 16:55:53 +01:00
|
|
|
Wall time 1.14s
|
2021-01-21 18:12:22 +01:00
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Orbital Energies (a.u.)
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Alpha MOs
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-0.8527 -0.0746
|
|
|
|
|
-- Virtual --
|
|
|
|
|
0.0337 0.2120 0.2120 0.2782 0.5345 0.5576 0.5576 0.7183
|
|
|
|
|
0.8683 1.1435 1.3113 1.3113 1.5870 1.5870 1.7721 1.8609
|
|
|
|
|
1.8609 2.2016 2.2016 2.2413 2.2413 2.3736 2.4576 2.7918
|
|
|
|
|
3.3639 3.4390 3.4390 3.6660 3.6660 4.6186 5.1478 5.1889
|
|
|
|
|
5.1889 5.3105 5.3105 6.2529 6.2529 6.3515 6.3515 6.3763
|
|
|
|
|
6.5730 6.5730 6.6403 6.6403 6.6715 6.9433 6.9433 7.2209
|
|
|
|
|
7.2213 8.1297 8.3714 8.4150 8.4150 9.0078 9.4887 9.4887
|
|
|
|
|
10.0445 10.0445 10.6089 10.6561 10.6571 12.8107 13.0508 14.4245
|
|
|
|
|
14.4245 17.6461 26.5925 33.3643
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
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 -3.4850 XY 0.0000 YY -3.4850
|
|
|
|
|
XZ 0.0000 YZ -0.0000 ZZ -9.3468
|
|
|
|
|
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 -6.6369 XXXY 0.0000 XXYY -2.2123
|
|
|
|
|
XYYY 0.0000 YYYY -6.6369 XXXZ 0.0000
|
|
|
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
|
|
|
XXZZ -6.6648 XYZZ 0.0000 YYZZ -6.6648
|
|
|
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.3082
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
2021-01-22 16:55:53 +01:00
|
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:042021FriJan2216:14:042021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.5\\\@
|
2021-01-21 18:12:22 +01:00
|
|
|
|
2021-01-22 16:55:53 +01:00
|
|
|
Total job time: 5.04s(wall), 4.56s(cpu)
|
|
|
|
|
Fri Jan 22 16:14:04 2021
|
2021-01-21 18:12:22 +01:00
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
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|
