2021-01-25 17:35:21 +01:00
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Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
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2021-02-03 22:00:21 +01:00
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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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2021-01-25 17:35:21 +01:00
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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2021-02-03 22:00:21 +01:00
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Q-Chem begins on Wed Feb 3 17:00:04 2021
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2021-01-25 17:35:21 +01:00
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Host:
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0
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2021-02-03 22:00:21 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem39726//
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2021-01-25 17:35:21 +01:00
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$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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2021-02-03 22:00:21 +01:00
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BASIS = aug-cc-pVQZ
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2021-01-25 17:35:21 +01:00
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SCF_CONVERGENCE = 9
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THRESH = 12
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2021-02-03 22:00:21 +01:00
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MAX_SCF_CYCLES = 200
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2021-01-25 17:35:21 +01:00
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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2021-02-01 07:22:00 +01:00
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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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2021-02-03 22:00:21 +01:00
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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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2021-02-01 07:22:00 +01:00
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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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2021-02-03 22:00:21 +01:00
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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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2021-02-01 07:22:00 +01:00
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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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2021-02-03 22:00:21 +01:00
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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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2021-02-01 07:22:00 +01:00
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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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2021-02-03 22:00:21 +01:00
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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/
|
2021-02-01 07:22:00 +01:00
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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2021-02-03 22:00:21 +01:00
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Q-Chem begins on Wed Feb 3 20:32:12 2021
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2021-02-01 07:22:00 +01:00
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Host:
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0
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2021-02-03 22:00:21 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem39726//
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2021-02-01 07:22:00 +01:00
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-B3LYP
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$end
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$molecule
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2021-02-03 22:00:21 +01:00
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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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2021-02-01 07:22:00 +01:00
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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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2021-01-25 17:35:21 +01:00
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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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----------------------------------------------------------------
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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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|
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Total QAlloc Memory Limit 5000 MB
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|
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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
|
2021-02-01 07:22:00 +01:00
|
|
|
Guess MOs from SCF MO coefficient file
|
2021-01-25 17:35:21 +01:00
|
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|
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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
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
|
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
|
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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
|
|
|
|
|
---------------------------------------
|
2021-02-03 22:00:21 +01:00
|
|
|
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
|
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|
|
7 -153.5703029064 6.81e-06
|
|
|
|
|
8 -153.5700138082 7.89e-06
|
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|
|
|
9 -153.5712071698 8.64e-06
|
|
|
|
|
10 -153.5726009196 1.47e-05
|
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|
11 -153.5738662827 2.45e-05
|
|
|
|
|
12 -153.5709945960 1.13e-05
|
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|
13 -153.5709874762 1.13e-05
|
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|
14 -153.5710435148 1.13e-05
|
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|
15 -153.5710467678 1.13e-05
|
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|
16 -153.5712628304 1.21e-05
|
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|
17 -153.5707577653 1.01e-05
|
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|
18 -153.5706107724 8.77e-06
|
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|
19 -153.5703323446 9.36e-06
|
|
|
|
|
20 -153.5719761223 1.47e-05
|
|
|
|
|
21 -153.5721798800 1.51e-05
|
|
|
|
|
22 -153.5722887302 1.68e-05
|
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|
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|
23 -153.5706259866 9.23e-06
|
|
|
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|
24 -153.5703857015 9.06e-06
|
|
|
|
|
25 -153.5705462771 9.02e-06
|
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|
26 -153.5715971108 1.17e-05
|
|
|
|
|
27 -153.5714606563 1.11e-05
|
|
|
|
|
28 -153.5717668404 1.24e-05
|
|
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|
|
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
|
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|
|
|
43 -153.5703069295 8.91e-06
|
|
|
|
|
44 -153.5704233935 8.89e-06
|
|
|
|
|
45 -153.5703221102 9.01e-06
|
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|
|
|
46 -153.5706265661 8.71e-06
|
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|
|
47 -153.5705245611 8.69e-06
|
|
|
|
|
48 -153.5705280069 8.70e-06
|
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|
49 -153.5705666195 8.69e-06
|
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|
50 -153.5703698269 8.79e-06
|
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|
51 -153.5707116367 8.57e-06
|
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|
52 -153.5698876240 1.07e-05
|
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|
53 -153.5703896567 8.84e-06
|
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|
54 -153.5704337256 8.67e-06
|
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|
55 -153.5702617720 9.33e-06
|
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|
|
56 -153.5707251790 8.03e-06
|
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|
57 -153.5703964504 8.44e-06
|
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|
58 -153.5705068721 8.20e-06
|
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|
59 -153.5704944490 8.23e-06
|
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|
|
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
|
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|
|
66 -153.5694833905 1.23e-05
|
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|
|
67 -153.5697049296 1.11e-05
|
|
|
|
|
68 -153.5698156163 1.16e-05
|
|
|
|
|
69 -153.5700297104 1.02e-05
|
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|
|
|
70 -153.5697986747 1.15e-05
|
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|
|
71 -153.5703014471 9.08e-06
|
|
|
|
|
72 -153.5713689629 8.83e-06
|
|
|
|
|
73 -153.5697963014 1.08e-05
|
|
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|
|
74 -153.5696470603 1.14e-05
|
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|
|
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
|
2021-02-07 21:28:25 +01:00
|
|
|
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
|
|
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|
|
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
|
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|
|
98 -153.5698962300 9.75e-06
|
|
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|
|
99 -153.5697685255 9.72e-06
|
|
|
|
|
100 -153.5698035731 9.70e-06
|
|
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|
|
gen_scfman_exception: SCF failed to converge
|
|
|
|
|
|
|
|
|
|
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
|
|
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|
|
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|
|
|
|
Error in gen_scfman
|
|
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|
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|
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|
|
Please submit a crash report at q-chem.com/reporter
|
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