235 lines
11 KiB
Plaintext
235 lines
11 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp
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qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/
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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 Mon Feb 1 14:11:29 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem20134//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-wB97X-V
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$end
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$molecule
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0 3
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C -1.47868321 -1.27004715 0.00000000
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C 1.47868321 -1.27004715 0.00000000
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C -1.47868321 1.27004715 0.00000000
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C 1.47868321 1.27004715 0.00000000
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H -2.91448237 -2.70994518 -0.00000000
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H 2.91448237 -2.70994518 0.00000000
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H -2.91448237 2.70994518 0.00000000
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H 2.91448237 2.70994518 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = wB97X-V
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BASIS = aug-cc-pVQZ
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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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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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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 C 1.4786832100 1.2700471500 -0.0000000000
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2 C -1.4786832100 1.2700471500 0.0000000000
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3 C 1.4786832100 -1.2700471500 -0.0000000000
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4 C -1.4786832100 -1.2700471500 0.0000000000
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5 H 2.9144823700 2.7099451800 -0.0000000000
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6 H -2.9144823700 2.7099451800 0.0000000000
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7 H 2.9144823700 -2.7099451800 -0.0000000000
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8 H -2.9144823700 -2.7099451800 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 52.30311973 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVQZ
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There are 136 shells and 504 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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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 2.957366
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C ( 3) 2.540094 3.898473
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C ( 4) 3.898473 2.540094 2.957366
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H ( 5) 2.033427 4.623117 4.231059 5.927921
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H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
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H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
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H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
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H ( 7)
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H ( 8) 5.828965
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A cutoff of 1.0D-12 yielded 7720 shell pairs
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There are 105568 function pairs ( 171016 Cartesian)
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Smallest overlap matrix eigenvalue = 3.74E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000080 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 28.000000 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
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Correlation: 1.0000 wB97X-V
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Using SG-2 standard quadrature grid
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Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
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Grid used for NLC: SG-1 standard quadrature
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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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 -152.1606870568 7.85e-04
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2 -153.2166323213 8.33e-04
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3 -153.3761845711 2.93e-04
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4 -153.3950369679 5.25e-05
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5 -153.3962364848 2.26e-05
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6 -153.3967113828 1.61e-05
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7 -153.3970938325 1.66e-05
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8 -153.3964598718 1.47e-05
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9 -153.3949170644 7.43e-06
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10 -153.3947405698 3.35e-06
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11 -153.3947307297 1.57e-06
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12 -153.3947350151 8.68e-07
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13 -153.3947370740 4.36e-07
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14 -153.3947374299 2.33e-07
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15 -153.3947375804 9.00e-08
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16 -153.3947376002 1.86e-08
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17 -153.3947376005 5.50e-09
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18 -153.3947376005 1.85e-09
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19 -153.3947376005 6.12e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1573.39s wall 1575.00s
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<S^2> = 2.103454771
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SCF energy in the final basis set = -153.3947376005
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Total energy in the final basis set = -153.3947376005
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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 0.007391 0.000487
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