594 lines
25 KiB
Plaintext
594 lines
25 KiB
Plaintext
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Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
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qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/
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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 29 11:19:59 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem39181//
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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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SCF_GUESS
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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 = B3LYP
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BASIS = aug-cc-pVDZ
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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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UNRESTRICTED = 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-pVDZ
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There are 56 shells and 128 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 1534 shell pairs
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There are 8094 function pairs ( 9178 Cartesian)
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Smallest overlap matrix eigenvalue = 5.52E-04
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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: 0.2000 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 -152.8965266604 2.80e-03
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2 -153.4464255484 2.47e-03
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3 -153.3271550364 3.54e-03
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4 -153.5413851567 4.08e-04
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5 -153.5442068809 9.60e-05
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6 -153.5446616104 5.63e-05
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7 -153.5449670522 5.72e-05
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8 -153.5444805457 5.50e-05
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9 -153.5401877240 7.61e-05
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10 -153.5403063224 7.89e-05
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11 -153.5407542942 7.56e-05
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12 -153.5441442714 7.43e-05
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13 -153.5428666491 4.61e-05
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14 -153.5419138442 5.23e-05
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15 -153.5414168835 5.41e-05
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16 -153.5411034620 5.36e-05
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17 -153.5409391937 5.14e-05
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18 -153.5409391942 5.16e-05
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19 -153.5406570616 5.42e-05
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20 -153.5406021806 5.29e-05
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21 -153.5406092381 5.37e-05
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22 -153.5404478194 5.37e-05
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23 -153.5409496787 4.69e-05
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24 -153.5413905150 4.68e-05
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25 -153.5410431233 4.37e-05
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26 -153.5403483436 4.48e-05
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27 -153.5407459366 3.95e-05
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28 -153.5408390176 3.90e-05
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29 -153.5409376830 3.79e-05
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30 -153.5410544752 3.81e-05
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31 -153.5408991188 3.81e-05
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32 -153.5408380010 3.83e-05
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33 -153.5409934030 3.81e-05
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34 -153.5409243841 3.81e-05
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35 -153.5411343754 3.79e-05
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36 -153.5411482958 3.80e-05
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37 -153.5411646743 3.78e-05
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38 -153.5418997292 4.09e-05
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39 -153.5410545671 3.82e-05
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40 -153.5405786880 4.10e-05
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41 -153.5406423136 3.93e-05
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42 -153.5408930844 3.89e-05
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43 -153.5406770545 3.94e-05
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44 -153.5409087474 3.88e-05
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45 -153.5407029485 3.95e-05
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46 -153.5409805035 3.88e-05
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47 -153.5406176786 3.87e-05
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48 -153.5410238566 3.87e-05
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49 -153.5402676322 3.86e-05
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50 -153.5413273095 3.91e-05
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51 -153.5413218228 3.86e-05
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52 -153.5412267024 3.87e-05
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53 -153.5414766873 3.86e-05
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54 -153.5423322128 4.18e-05
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55 -153.5416961939 3.92e-05
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56 -153.5401645053 3.89e-05
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57 -153.5407804171 3.91e-05
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58 -153.5419409812 4.12e-05
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59 -153.5422899327 5.56e-05
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60 -153.5403975214 4.52e-05
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61 -153.5383601068 4.96e-05
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62 -153.5402541486 4.51e-05
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63 -153.5382636515 5.22e-05
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64 -153.5385784274 5.16e-05
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65 -153.5402580235 4.86e-05
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66 -153.5400062191 4.75e-05
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67 -153.5397975846 4.75e-05
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68 -153.5398139045 3.97e-05
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69 -153.5401916846 4.13e-05
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70 -153.5405558852 3.87e-05
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71 -153.5430233293 4.08e-05
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72 -153.5409503432 4.67e-05
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73 -153.5401795818 4.80e-05
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74 -153.5402829682 4.44e-05
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75 -153.5421211375 4.27e-05
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76 -153.5410857404 4.26e-05
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77 -153.5392801550 4.80e-05
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78 -153.5395769029 4.10e-05
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79 -153.5398068618 4.10e-05
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80 -153.5384754880 4.17e-05
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81 -153.5391948322 4.22e-05
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82 -153.5399890055 4.37e-05
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83 -153.5403888690 4.63e-05
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84 -153.5390851914 4.65e-05
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85 -153.5377596956 4.68e-05
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86 -153.5385763263 4.27e-05
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87 -153.5376277465 3.82e-05
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88 -153.5417741600 4.15e-05
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89 -153.5401316145 4.07e-05
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90 -153.5395610380 4.08e-05
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91 -153.5388720629 4.03e-05
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92 -153.5383623520 4.06e-05
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93 -153.5401463929 3.91e-05
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94 -153.5416236278 3.85e-05
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95 -153.5415551987 3.97e-05
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96 -153.5388902682 4.01e-05
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97 -153.5398270201 4.01e-05
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98 -153.5466075668 3.79e-05
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99 -153.5462456442 3.79e-05
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100 -153.5456151364 3.81e-05
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gen_scfman_exception: SCF failed to converge
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Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
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Error in gen_scfman
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Please submit a crash report at q-chem.com/reporter
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Running Job 2 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
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qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/
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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,
|
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
|
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,
|
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
|
P. M. W. Gill, M. Head-Gordon
|
|
|
|
Contributors to earlier versions of Q-Chem not listed above:
|
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
|
|
|
Please cite Q-Chem as follows:
|
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
|
DOI: 10.1080/00268976.2014.952696
|
|
|
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
|
|
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
|
http://arma.sourceforge.net/
|
|
|
|
Q-Chem begins on Fri Jan 29 11:21:19 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem39181//
|
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
|
MEM_TOTAL 5000
|
|
NAlpha2: 30
|
|
NElect 28
|
|
Mult 3
|
|
The previous job contains 0 fragments, simply inherited here
|
|
|
|
Checking the input file for inconsistencies... ...done.
|
|
|
|
--------------------------------------------------------------
|
|
User input:
|
|
--------------------------------------------------------------
|
|
|
|
$comment
|
|
SF-B3LYP
|
|
$end
|
|
|
|
$molecule
|
|
read
|
|
$end
|
|
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = B3LYP
|
|
BASIS = aug-cc-pVQZ
|
|
SCF_CONVERGENCE = 9
|
|
THRESH = 12
|
|
MAX_SCF_CYCLES = 100
|
|
MAX_CIS_CYCLES = 100
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
CIS_N_ROOTS = 10
|
|
CIS_SINGLETS = TRUE
|
|
CIS_TRIPLETS = TRUE
|
|
RPA = FALSE
|
|
SCF_GUESS = READ
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 C 1.4786832100 1.2700471500 -0.0000000000
|
|
2 C -1.4786832100 1.2700471500 0.0000000000
|
|
3 C 1.4786832100 -1.2700471500 -0.0000000000
|
|
4 C -1.4786832100 -1.2700471500 0.0000000000
|
|
5 H 2.9144823700 2.7099451800 -0.0000000000
|
|
6 H -2.9144823700 2.7099451800 0.0000000000
|
|
7 H 2.9144823700 -2.7099451800 -0.0000000000
|
|
8 H -2.9144823700 -2.7099451800 0.0000000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D2h NOp = 8
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
Nuclear Repulsion Energy = 52.30311973 hartrees
|
|
There are 15 alpha and 13 beta electrons
|
|
Requested basis set is aug-cc-pVQZ
|
|
There are 136 shells and 504 basis functions
|
|
|
|
Total QAlloc Memory Limit 5000 MB
|
|
Mega-Array Size 188 MB
|
|
MEM_STATIC part 192 MB
|
|
|
|
Distance Matrix (Angstroms)
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
|
C ( 2) 2.957366
|
|
C ( 3) 2.540094 3.898473
|
|
C ( 4) 3.898473 2.540094 2.957366
|
|
H ( 5) 2.033427 4.623117 4.231059 5.927921
|
|
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
|
|
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
|
|
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
|
|
H ( 7)
|
|
H ( 8) 5.828965
|
|
|
|
A cutoff of 1.0D-12 yielded 7720 shell pairs
|
|
There are 105568 function pairs ( 171016 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 3.74E-05
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = 0.0000000080 hartrees
|
|
Guess MOs from SCF MO coefficient file
|
|
|
|
-----------------------------------------------------------------------
|
|
General SCF calculation program by
|
|
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
|
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
|
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
|
Bang C. Huynh
|
|
-----------------------------------------------------------------------
|
|
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
|
|
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
|
|
Using SG-1 standard quadrature grid
|
|
Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual).
|
|
|
|
Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397:
|
|
|
|
Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting.
|
|
|
|
A unrestricted SCF calculation will be
|
|
performed using DIIS
|
|
SCF converges when DIIS error is below 1.0e-09
|
|
---------------------------------------
|
|
Cycle Energy DIIS error
|
|
---------------------------------------
|
|
1 15.1392927890 3.38e-02
|
|
2 -79.9177946669 4.97e-02
|
|
3 -82.0201472784 4.60e-02
|
|
4 -81.9905617882 5.42e-02
|
|
5 -81.6288198399 6.00e-02
|
|
6 -80.9747474946 6.03e-02
|
|
7 -80.0479912068 6.98e-02
|
|
8 -79.1984587803 7.27e-02
|
|
9 -79.3842329294 7.69e-02
|
|
10 -81.3007219733 5.71e-02
|
|
11 -82.3500534763 5.95e-02
|
|
12 -81.9386138217 5.74e-02
|
|
13 -82.3008184102 5.56e-02
|
|
14 -166.5107283252 3.58e-01
|
|
15 -111.5137712951 3.15e-01
|
|
16 -200.7783866909 5.69e-01
|
|
17 578.0071267410 8.24e-01
|
|
18 364.4395445276 8.00e-01
|
|
19 -110.0717506035 6.62e-02
|
|
20 -278.1461505296 3.94e-02
|
|
21 -110.4839486564 1.69e-01
|
|
22 -165.5286452297 7.44e-02
|
|
23 -124.0542694772 1.00e-01
|
|
24 -169.2968401877 2.73e-02
|
|
25 -405.2232883728 4.48e-01
|
|
26 -591.9933426440 6.22e-01
|
|
27 -699.6664995676 7.64e-01
|
|
28 -297.2829736874 1.80e-01
|
|
29 -455.4195905735 3.07e-01
|
|
30 -223.2881425028 3.73e-02
|
|
31 -270.0081899508 1.29e-01
|
|
32 -231.4368287738 7.65e-02
|
|
33 -165.5507261840 6.89e-03
|
|
34 -158.0459353671 4.54e-03
|
|
35 -161.1796538229 4.00e-03
|
|
36 -156.7249127364 4.18e-03
|
|
37 -158.8765758410 2.36e-03
|
|
38 -156.5445803447 2.18e-03
|
|
39 -155.4707656803 1.42e-03
|
|
40 -194.0460108636 3.99e-02
|
|
41 -196.1738099324 4.18e-02
|
|
42 -268.2439199929 1.35e-01
|
|
43 -178.4989104151 2.51e-02
|
|
44 -192.0505408529 3.87e-02
|
|
45 -191.9918501459 3.81e-02
|
|
46 -176.3177359647 2.27e-02
|
|
47 -171.4107287703 1.98e-02
|
|
48 -172.4567146555 2.08e-02
|
|
49 -174.3598016685 2.27e-02
|
|
50 -176.0049388131 2.42e-02
|
|
51 -176.0222322632 2.26e-02
|
|
52 -181.5620300672 2.83e-02
|
|
53 -152.0441702949 2.97e-03
|
|
54 -154.3096609300 1.98e-03
|
|
55 -154.2097450977 1.22e-03
|
|
56 -153.4638651678 1.68e-03
|
|
57 -153.4737110807 1.68e-03
|
|
58 -153.2992376061 1.74e-03
|
|
59 -152.9124307434 1.83e-03
|
|
60 -153.4800280243 1.48e-03
|
|
61 -151.3883783693 2.65e-03
|
|
62 -157.3674002676 7.72e-03
|
|
63 -155.4842858006 1.05e-03
|
|
64 -152.7284106810 2.05e-03
|
|
65 -151.3035353722 2.76e-03
|
|
66 -150.6969715932 3.89e-03
|
|
67 -151.7481932518 3.94e-03
|
|
68 -154.8225966252 9.93e-04
|
|
69 -154.7058134828 1.03e-03
|
|
70 -154.9328689900 8.85e-04
|
|
71 -157.1945279336 1.18e-03
|
|
72 -155.2254126706 5.74e-04
|
|
73 -156.5189682944 1.10e-03
|
|
74 -154.7208631091 6.91e-04
|
|
75 -153.4419116030 1.43e-03
|
|
76 -152.9706926131 1.68e-03
|
|
77 -154.7647729483 6.37e-04
|
|
78 -150.3979473246 3.10e-03
|
|
79 -150.3750527278 3.10e-03
|
|
80 -150.3910694228 3.18e-03
|
|
81 -154.6322564721 1.19e-03
|
|
82 -155.9229089438 1.00e-03
|
|
83 -148.9341222615 4.75e-03
|
|
84 -154.3131919861 1.48e-03
|
|
85 -153.8417966377 1.43e-03
|
|
86 -155.0594249930 9.21e-04
|
|
87 -153.6112325894 1.72e-03
|
|
88 -154.0246155763 1.41e-03
|
|
89 -154.0726628351 1.33e-03
|
|
90 -153.9503900334 1.42e-03
|
|
91 -154.4048817385 1.38e-03
|
|
92 -154.0834537839 1.52e-03
|
|
93 -154.0796551913 1.42e-03
|
|
94 -154.4945336302 1.10e-03
|
|
95 -154.1150662768 1.19e-03
|
|
96 -154.4758398748 1.06e-03
|
|
97 -153.9674222242 1.43e-03
|
|
98 -153.9407279194 1.49e-03
|
|
99 -153.9728607548 1.46e-03
|
|
100 -154.7126637479 1.05e-03
|
|
gen_scfman_exception: SCF failed to converge
|
|
|
|
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
|
|
|
|
Error in gen_scfman
|
|
|
|
|
|
Please submit a crash report at q-chem.com/reporter
|
|
|
|
|