414 lines
17 KiB
Plaintext
414 lines
17 KiB
Plaintext
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Running Job 1 of 1 h2_0,60.inp
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qchem h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/
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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 Thu Dec 3 11:42:42 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem36148//
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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 0.60
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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 -0.3000000000
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2 H 0.0000000000 0.0000000000 0.3000000000
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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 = 0.88196202 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) 0.600000
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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 = 1.19E-05
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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 = -0.0000000002 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 0.7615897828 1.41e-03
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2 24.9784305462 1.84e-01
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3 24.9761797323 1.84e-01
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4 24.9758102704 1.84e-01
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5 24.9745385534 1.84e-01
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6 24.9746724319 1.84e-01
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7 24.9746184025 1.84e-01
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8 24.9755197550 1.84e-01
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9 24.9753822589 1.84e-01
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10 24.9753509651 1.84e-01
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11 24.9754085585 1.84e-01
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12 24.9757157398 1.84e-01
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13 24.9761795416 1.84e-01
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14 24.9764568935 1.84e-01
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15 24.9752760397 1.84e-01
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16 24.9765213078 1.84e-01
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17 -0.6728062590 1.23e-03
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18 -0.6798937544 3.47e-04
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19 -0.6809548367 1.01e-04
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20 -0.6811239447 3.89e-05
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21 -0.6811662364 2.05e-05
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22 -0.6811867081 6.99e-06
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23 -0.6811894289 3.79e-07
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24 -0.6811894329 6.33e-08
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25 -0.6811894330 9.34e-09
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26 -0.6811894330 9.51e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 2.31s wall 3.00s
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.6811894330
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Total energy in the final basis set = -0.6811894330
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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 0.116477 0.010319
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2 0 20 0.008334 0.001145
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3 1 19 0.000552 0.000166
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4 18 2 0.000040 0.000019
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5 20 0 0.000003 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) = -11.6752
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Total energy for state 1: -1.11024400 au
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<S**2> : 0.0255
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S( 2) --> S( 1) amplitude = 0.9923 alpha
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Excited state 2: excitation energy (eV) = 0.0000
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Total energy for state 2: -0.68118943 au
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<S**2> : 2.0000
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S( 1) --> S( 1) amplitude = 0.6850 alpha
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S( 1) --> V( 1) amplitude = -0.1508 alpha
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S( 2) --> S( 2) amplitude = -0.6544 alpha
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S( 2) --> V( 4) amplitude = -0.2620 alpha
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Excited state 3: excitation energy (eV) = 2.3814
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Total energy for state 3: -0.59367371 au
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<S**2> : 0.0735
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S( 1) --> S( 1) amplitude = 0.6501 alpha
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S( 1) --> V( 1) amplitude = -0.1798 alpha
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S( 2) --> S( 2) amplitude = 0.7281 alpha
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Excited state 4: excitation energy (eV) = 3.0189
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Total energy for state 4: -0.57024651 au
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<S**2> : 0.9849
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S( 2) --> V( 1) amplitude = 0.9896 alpha
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Excited state 5: excitation energy (eV) = 7.0101
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Total energy for state 5: -0.42357223 au
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<S**2> : 1.0000
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S( 2) --> V( 3) amplitude = 0.9983 alpha
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Excited state 6: excitation energy (eV) = 7.0101
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Total energy for state 6: -0.42357223 au
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<S**2> : 1.0000
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S( 2) --> V( 2) amplitude = 0.9983 alpha
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Excited state 7: excitation energy (eV) = 10.3814
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Total energy for state 7: -0.29968018 au
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<S**2> : 0.9368
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S( 1) --> S( 1) amplitude = 0.1739 alpha
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S( 2) --> S( 2) amplitude = -0.1981 alpha
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S( 2) --> V( 4) amplitude = 0.9601 alpha
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Excited state 8: excitation energy (eV) = 15.8529
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Total energy for state 8: -0.09860460 au
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<S**2> : 0.9664
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S( 1) --> S( 2) amplitude = -0.1513 alpha
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S( 2) --> V( 7) amplitude = 0.9785 alpha
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Excited state 9: excitation energy (eV) = 16.1494
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Total energy for state 9: -0.08771007 au
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<S**2> : 1.0000
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S( 2) --> V( 6) amplitude = 0.9925 alpha
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Excited state 10: excitation energy (eV) = 16.1494
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Total energy for state 10: -0.08771007 au
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<S**2> : 1.0000
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S( 2) --> V( 5) amplitude = 0.9925 alpha
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Excited state 11: excitation energy (eV) = 21.9776
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Total energy for state 11: 0.12647411 au
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<S**2> : 0.8275
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S( 1) --> S( 2) amplitude = -0.3596 alpha
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S( 1) --> V( 4) amplitude = -0.1955 alpha
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S( 2) --> V( 8) amplitude = 0.8994 alpha
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Excited state 12: excitation energy (eV) = 22.6744
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Total energy for state 12: 0.15207976 au
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<S**2> : 0.2139
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S( 1) --> S( 2) amplitude = 0.7844 alpha
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S( 1) --> V( 4) amplitude = 0.4063 alpha
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S( 2) --> V( 7) amplitude = 0.1609 alpha
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S( 2) --> V( 8) amplitude = 0.4268 alpha
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Excited state 13: excitation energy (eV) = 24.2792
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Total energy for state 13: 0.21105520 au
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<S**2> : 0.9982
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S( 1) --> S( 1) amplitude = 0.2563 alpha
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S( 1) --> V( 1) amplitude = 0.9125 alpha
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S( 1) --> V( 8) amplitude = -0.1748 alpha
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S( 2) --> V( 9) amplitude = -0.2395 alpha
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|
||
|
|
Excited state 14: excitation energy (eV) = 24.7804
|
||
|
|
Total energy for state 14: 0.22947255 au
|
||
|
|
<S**2> : 1.0000
|
||
|
|
S( 1) --> V( 1) amplitude = 0.2231 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.9664 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 26.2865
|
||
|
|
Total energy for state 15: 0.28482081 au
|
||
|
|
<S**2> : 1.0000
|
||
|
|
S( 1) --> V( 3) amplitude = 0.9839 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 26.2865
|
||
|
|
Total energy for state 16: 0.28482081 au
|
||
|
|
<S**2> : 1.0000
|
||
|
|
S( 1) --> V( 2) amplitude = 0.9839 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 30.6459
|
||
|
|
Total energy for state 17: 0.44502588 au
|
||
|
|
<S**2> : 0.9855
|
||
|
|
S( 1) --> S( 2) amplitude = -0.4804 alpha
|
||
|
|
S( 1) --> V( 4) amplitude = 0.8517 alpha
|
||
|
|
S( 1) --> V( 10) amplitude = -0.1900 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 32.4394
|
||
|
|
Total energy for state 18: 0.51093601 au
|
||
|
|
<S**2> : 0.9947
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9824 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 37.5530
|
||
|
|
Total energy for state 19: 0.69885628 au
|
||
|
|
<S**2> : 1.0000
|
||
|
|
S( 1) --> V( 6) amplitude = 0.9822 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = -0.1573 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 37.5530
|
||
|
|
Total energy for state 20: 0.69885628 au
|
||
|
|
<S**2> : 1.0000
|
||
|
|
S( 1) --> V( 5) amplitude = 0.9822 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = 0.1573 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 1.21s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 5.02s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Orbital Energies (a.u.)
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs
|
||
|
|
-- Occupied --
|
||
|
|
-1.0219 -0.1770
|
||
|
|
-- Virtual --
|
||
|
|
0.1257 0.3503 0.3503 0.3732 0.6624 0.6904 0.6904 0.8835
|
||
|
|
1.0141 1.2639 1.5174 1.5174 1.7926 1.7926 1.9789 2.0904
|
||
|
|
2.0904 2.4371 2.4371 2.4697 2.4697 2.6189 2.6665 3.0668
|
||
|
|
3.3768 3.3768 3.3869 3.9723 3.9723 4.5329 5.0655 5.0655
|
||
|
|
5.1584 5.4757 5.4757 6.3616 6.3616 6.7513 6.7513 7.0401
|
||
|
|
7.0401 7.1160 7.1380 7.1649 7.1649 7.4507 7.4507 7.6603
|
||
|
|
7.6603 8.5464 8.5464 8.5585 9.2391 9.4152 9.7394 9.7394
|
||
|
|
9.7774 9.7774 10.0341 10.0341 10.4133 13.2114 13.4394 13.9911
|
||
|
|
13.9911 17.3022 26.8057 30.3143
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
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 -3.2481 XY -0.0000 YY -3.2481
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -8.1192
|
||
|
|
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 -5.6414 XXXY -0.0000 XXYY -1.8805
|
||
|
|
XYYY -0.0000 YYYY -5.6414 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -5.5484 XYZZ -0.0000 YYZZ -5.5484
|
||
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -28.2391
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:42:532020ThuDec311:42:532020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.6\\HF=-0.681189433\\@
|
||
|
|
|
||
|
|
Total job time: 11.17s(wall), 3.65s(cpu)
|
||
|
|
Thu Dec 3 11:42:53 2020
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|