695 lines
29 KiB
Plaintext
695 lines
29 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_39726.0 /mnt/beegfs/tmpdir/qchem39726/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.0 /mnt/beegfs/tmpdir/qchem39726/
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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 Wed Feb 3 17:00:04 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem39726//
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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-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 200
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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-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: 0.2000 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 -152.9069661080 8.16e-04
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2 -153.4726504697 6.57e-04
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3 -153.2876330115 1.06e-03
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4 -153.5706770808 1.09e-04
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5 -153.5735259097 2.93e-05
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6 -153.5739424303 1.42e-05
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7 -153.5742426865 1.43e-05
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8 -153.5740333874 1.40e-05
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9 -153.5709303302 1.25e-05
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10 -153.5708902817 1.12e-05
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11 -153.5688517058 1.70e-05
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12 -153.5706041762 7.46e-06
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13 -153.5711289070 8.83e-06
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14 -153.5718566012 1.18e-05
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15 -153.5713270262 9.62e-06
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16 -153.5708052182 9.31e-06
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17 -153.5703770253 9.30e-06
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18 -153.5702803436 9.59e-06
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19 -153.5703035076 9.60e-06
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20 -153.5703185386 9.44e-06
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21 -153.5702147618 9.65e-06
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22 -153.5702679113 9.46e-06
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23 -153.5703088177 9.29e-06
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24 -153.5704129608 8.85e-06
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25 -153.5703105047 9.02e-06
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26 -153.5701351415 9.47e-06
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27 -153.5705118208 8.81e-06
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28 -153.5704419358 8.91e-06
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29 -153.5703753335 8.97e-06
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30 -153.5700796504 9.68e-06
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31 -153.5703133128 8.61e-06
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32 -153.5703304175 8.43e-06
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33 -153.5703571364 8.17e-06
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34 -153.5702510243 8.52e-06
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35 -153.5699984195 9.45e-06
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36 -153.5700359563 9.16e-06
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37 -153.5702274992 8.60e-06
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38 -153.5713129354 8.32e-06
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39 -153.5698849884 1.06e-05
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40 -153.5698348970 1.09e-05
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41 -153.5697714314 1.09e-05
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42 -153.5698097451 1.10e-05
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43 -153.5699688224 1.03e-05
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44 -153.5699993579 1.01e-05
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45 -153.5697210809 1.08e-05
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46 -153.5696397590 1.16e-05
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47 -153.5696300406 1.14e-05
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48 -153.5696479396 1.16e-05
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49 -153.5696689068 1.16e-05
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50 -153.5694982838 1.24e-05
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51 -153.5693254878 1.43e-05
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52 -153.5687444894 1.72e-05
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53 -153.5684216195 1.96e-05
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54 -153.5713062798 9.75e-06
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55 -153.5695103993 1.21e-05
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56 -153.5693568875 1.17e-05
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57 -153.5693210712 1.18e-05
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58 -153.5695135150 9.88e-06
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59 -153.5697138552 9.76e-06
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60 -153.5697822578 9.35e-06
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61 -153.5697951121 9.54e-06
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62 -153.5697728715 9.94e-06
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63 -153.5696900023 1.03e-05
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64 -153.5688510734 1.39e-05
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65 -153.5697065627 1.12e-05
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66 -153.5698857163 1.11e-05
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67 -153.5700479955 9.14e-06
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68 -153.5699921653 9.80e-06
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69 -153.5694161311 1.21e-05
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70 -153.5708278490 8.08e-06
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71 -153.5707173985 7.69e-06
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72 -153.5702627750 8.23e-06
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73 -153.5705101490 8.01e-06
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74 -153.5706322879 7.79e-06
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75 -153.5690434842 1.52e-05
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76 -153.5695641663 1.18e-05
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77 -153.5691172345 1.31e-05
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78 -153.5687751751 1.56e-05
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79 -153.5686349784 1.64e-05
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80 -153.5692721044 1.31e-05
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81 -153.5694992769 1.16e-05
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82 -153.5694229710 1.24e-05
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83 -153.5694190370 1.14e-05
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84 -153.5690114752 1.30e-05
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85 -153.5690930225 1.21e-05
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86 -153.5691755590 1.17e-05
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87 -153.5690579239 1.20e-05
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88 -153.5699988112 8.38e-06
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89 -153.5712486195 7.82e-06
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90 -153.5703673274 8.27e-06
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91 -153.5695130145 1.02e-05
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92 -153.5695303945 1.00e-05
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93 -153.5694154972 1.09e-05
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94 -153.5692429857 1.22e-05
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95 -153.5692240202 1.43e-05
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96 -153.5690694656 1.36e-05
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97 -153.5689387400 1.28e-05
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98 -153.5696694104 9.10e-06
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99 -153.5700086869 8.17e-06
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100 -153.5695280851 1.01e-05
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101 -153.5696821973 9.93e-06
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102 -153.5694645668 9.78e-06
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103 -153.5696648128 9.39e-06
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104 -153.5695236567 9.92e-06
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105 -153.5704409579 7.81e-06
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106 -153.5701734858 7.85e-06
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107 -153.5704861379 8.28e-06
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108 -153.5695368602 1.04e-05
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109 -153.5695944464 1.30e-05
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110 -153.5698136283 1.21e-05
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111 -153.5700096299 1.15e-05
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112 -153.5697926952 1.27e-05
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113 -153.5697851686 1.24e-05
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114 -153.5698017407 1.21e-05
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115 -153.5693512710 1.41e-05
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116 -153.5693646620 1.31e-05
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117 -153.5695424117 1.33e-05
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118 -153.5694460728 1.30e-05
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119 -153.5687700396 1.55e-05
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120 -153.5686979195 1.56e-05
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121 -153.5687990532 1.54e-05
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122 -153.5690287984 1.37e-05
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123 -153.5710867448 9.08e-06
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124 -153.5683997425 2.02e-05
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125 -153.5679417285 2.25e-05
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126 -153.5676656926 2.35e-05
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127 -153.5672963931 2.45e-05
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128 -153.5670186915 2.36e-05
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129 -153.5665507807 2.53e-05
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130 -153.5671255362 2.15e-05
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131 -153.5670058108 2.46e-05
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132 -153.5669817390 2.52e-05
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133 -153.5661681417 3.05e-05
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134 -153.5667280238 2.56e-05
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135 -153.5665857208 2.51e-05
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136 -153.5671000959 2.24e-05
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137 -153.5663587562 2.67e-05
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138 -153.5705975135 8.01e-06
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139 -153.5725157671 1.17e-05
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140 -153.5704126350 1.02e-05
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141 -153.5689887637 1.40e-05
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142 -153.5694408079 1.27e-05
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143 -153.5693825067 1.31e-05
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144 -153.5692385116 1.42e-05
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145 -153.5693961622 1.28e-05
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146 -153.5694988546 1.25e-05
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147 -153.5690728443 1.43e-05
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148 -153.5687500973 1.69e-05
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149 -153.5675987240 2.28e-05
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150 -153.5671789351 2.60e-05
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151 -153.5685945214 1.72e-05
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152 -153.5687844259 1.59e-05
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153 -153.5682697230 1.93e-05
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154 -153.5686511303 1.66e-05
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155 -153.5712986834 1.10e-05
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156 -153.5694412948 1.13e-05
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157 -153.5701667718 9.00e-06
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158 -153.5701895152 8.97e-06
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159 -153.5692518183 1.37e-05
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160 -153.5676220311 2.21e-05
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161 -153.5684288695 1.76e-05
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162 -153.5684420225 1.81e-05
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163 -153.5687010654 1.62e-05
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164 -153.5686566663 1.59e-05
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165 -153.5676648186 2.13e-05
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166 -153.5680622273 1.89e-05
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167 -153.5685899319 1.55e-05
|
|
168 -153.5693407531 1.10e-05
|
|
169 -153.5688931990 1.41e-05
|
|
170 -153.5694164265 1.14e-05
|
|
171 -153.5729430445 1.94e-05
|
|
172 -153.5701711609 9.10e-06
|
|
173 -153.5704020060 9.09e-06
|
|
174 -153.5700434453 9.48e-06
|
|
175 -153.5703287001 9.16e-06
|
|
176 -153.5704770830 9.26e-06
|
|
177 -153.5709608020 9.92e-06
|
|
178 -153.5701432034 9.60e-06
|
|
179 -153.5699981196 9.99e-06
|
|
180 -153.5701666808 8.89e-06
|
|
181 -153.5698250066 1.00e-05
|
|
182 -153.5708558294 8.53e-06
|
|
183 -153.5704778012 8.81e-06
|
|
184 -153.5706422038 8.78e-06
|
|
185 -153.5708492306 8.71e-06
|
|
186 -153.5711001879 9.02e-06
|
|
187 -153.5708292307 8.72e-06
|
|
188 -153.5705659626 8.48e-06
|
|
189 -153.5706410827 8.50e-06
|
|
190 -153.5706089370 8.46e-06
|
|
191 -153.5701363354 9.68e-06
|
|
192 -153.5702464604 9.21e-06
|
|
193 -153.5702373988 9.67e-06
|
|
194 -153.5702448948 9.86e-06
|
|
195 -153.5702485364 9.86e-06
|
|
196 -153.5700878280 1.02e-05
|
|
197 -153.5703244070 9.40e-06
|
|
198 -153.5701029113 1.04e-05
|
|
199 -153.5701310539 1.02e-05
|
|
200 -153.5699282357 1.10e-05
|
|
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
|
|
|
|
|
|
|
|
Running Job 2 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
|
|
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.1 /mnt/beegfs/tmpdir/qchem39726/ 0
|
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.1 /mnt/beegfs/tmpdir/qchem39726/
|
|
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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|
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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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|
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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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|
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Please cite Q-Chem as follows:
|
|
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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|
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
|
http://arma.sourceforge.net/
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Q-Chem begins on Wed Feb 3 20:32:12 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem39726//
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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-B3LYP
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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-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 = 10
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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SCF_GUESS = READ
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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
|
|
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
|
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|
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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
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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
|
|
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
|
|
A unrestricted SCF calculation will be
|
|
performed using DIIS
|
|
SCF converges when DIIS error is below 1.0e-09
|
|
---------------------------------------
|
|
Cycle Energy DIIS error
|
|
---------------------------------------
|
|
1 -153.5704285338 7.42e-06
|
|
2 -153.5705430825 8.03e-06
|
|
3 -153.5705968992 7.27e-06
|
|
4 -153.5707274317 6.56e-06
|
|
5 -153.5715277528 7.04e-06
|
|
6 -153.5705023837 6.79e-06
|
|
7 -153.5703029064 6.81e-06
|
|
8 -153.5700138082 7.89e-06
|
|
9 -153.5712071698 8.64e-06
|
|
10 -153.5726009196 1.47e-05
|
|
11 -153.5738662827 2.45e-05
|
|
12 -153.5709945960 1.13e-05
|
|
13 -153.5709874762 1.13e-05
|
|
14 -153.5710435148 1.13e-05
|
|
15 -153.5710467678 1.13e-05
|
|
16 -153.5712628304 1.21e-05
|
|
17 -153.5707577653 1.01e-05
|
|
18 -153.5706107724 8.77e-06
|
|
19 -153.5703323446 9.36e-06
|
|
20 -153.5719761223 1.47e-05
|
|
21 -153.5721798800 1.51e-05
|
|
22 -153.5722887302 1.68e-05
|
|
23 -153.5706259866 9.23e-06
|
|
24 -153.5703857015 9.06e-06
|
|
25 -153.5705462771 9.02e-06
|
|
26 -153.5715971108 1.17e-05
|
|
27 -153.5714606563 1.11e-05
|
|
28 -153.5717668404 1.24e-05
|
|
29 -153.5721701898 1.47e-05
|
|
30 -153.5718606554 1.29e-05
|
|
31 -153.5713679080 1.07e-05
|
|
32 -153.5716271431 1.16e-05
|
|
33 -153.5715422006 1.12e-05
|
|
34 -153.5715723002 1.13e-05
|
|
35 -153.5708255097 8.37e-06
|
|
36 -153.5707897134 8.40e-06
|
|
37 -153.5712950950 1.01e-05
|
|
38 -153.5711309744 9.61e-06
|
|
39 -153.5713016382 1.04e-05
|
|
40 -153.5704355236 9.14e-06
|
|
41 -153.5689000757 1.47e-05
|
|
42 -153.5703349472 8.89e-06
|
|
43 -153.5703069295 8.91e-06
|
|
44 -153.5704233935 8.89e-06
|
|
45 -153.5703221102 9.01e-06
|
|
46 -153.5706265661 8.71e-06
|
|
47 -153.5705245611 8.69e-06
|
|
48 -153.5705280069 8.70e-06
|
|
49 -153.5705666195 8.69e-06
|
|
50 -153.5703698269 8.79e-06
|
|
51 -153.5707116367 8.57e-06
|
|
52 -153.5698876240 1.07e-05
|
|
53 -153.5703896567 8.84e-06
|
|
54 -153.5704337256 8.67e-06
|
|
55 -153.5702617720 9.33e-06
|
|
56 -153.5707251790 8.03e-06
|
|
57 -153.5703964504 8.44e-06
|
|
58 -153.5705068721 8.20e-06
|
|
59 -153.5704944490 8.23e-06
|
|
60 -153.5699593923 9.77e-06
|
|
61 -153.5697729488 1.05e-05
|
|
62 -153.5708151699 8.02e-06
|
|
63 -153.5701412746 9.53e-06
|
|
64 -153.5703944284 8.73e-06
|
|
65 -153.5699267410 1.13e-05
|
|
66 -153.5694833905 1.23e-05
|
|
67 -153.5697049296 1.11e-05
|
|
68 -153.5698156163 1.16e-05
|
|
69 -153.5700297104 1.02e-05
|
|
70 -153.5697986747 1.15e-05
|
|
71 -153.5703014471 9.08e-06
|
|
72 -153.5713689629 8.83e-06
|
|
73 -153.5697963014 1.08e-05
|
|
74 -153.5696470603 1.14e-05
|
|
75 -153.5698202845 1.09e-05
|
|
76 -153.5703851125 9.24e-06
|
|
77 -153.5699686340 1.10e-05
|
|
78 -153.5698070586 1.21e-05
|
|
79 -153.5697731726 1.15e-05
|
|
80 -153.5694554281 1.19e-05
|
|
81 -153.5694152117 1.18e-05
|
|
82 -153.5691783726 1.24e-05
|
|
83 -153.5693913557 1.17e-05
|
|
84 -153.5694451722 1.11e-05
|
|
85 -153.5693255280 1.20e-05
|
|
86 -153.5694957179 1.17e-05
|
|
87 -153.5712286736 7.98e-06
|
|
88 -153.5717780790 9.13e-06
|
|
89 -153.5699151117 1.04e-05
|
|
90 -153.5697857749 9.83e-06
|
|
91 -153.5697187803 9.18e-06
|
|
92 -153.5695540265 9.89e-06
|
|
93 -153.5699317231 9.54e-06
|
|
94 -153.5699202782 1.09e-05
|
|
95 -153.5700854139 1.06e-05
|
|
96 -153.5700163800 1.00e-05
|
|
97 -153.5700377198 1.03e-05
|
|
98 -153.5698962300 9.75e-06
|
|
99 -153.5697685255 9.72e-06
|
|
100 -153.5698035731 9.70e-06
|
|
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
|
|
|
|
|