2021-03-02 16:40:19 +01:00
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Running Job 1 of 1 CBD_sf_td_B2PLYP_avqz.inp
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2021-03-10 10:56:58 +01:00
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qchem CBD_sf_td_B2PLYP_avqz.inp_9090.0 /mnt/beegfs/tmpdir/qchem9090/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avqz.inp_9090.0 /mnt/beegfs/tmpdir/qchem9090/
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2021-03-02 16:40:19 +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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2021-03-10 10:56:58 +01:00
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Q-Chem begins on Wed Mar 3 18:45:44 2021
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2021-03-02 16:40:19 +01:00
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Host:
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0
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2021-03-10 10:56:58 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem9090//
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2021-03-02 16:40:19 +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-B2PLYP
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = B2PLYP
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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 = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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2021-03-10 10:56:58 +01:00
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MEM_STATIC = 5000
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AO2MO_DISK = 3000
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2021-03-02 16:40:19 +01:00
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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 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 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 = 98.83857161 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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2021-03-10 10:56:58 +01:00
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Mega-Array Size 4888 MB
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MEM_STATIC part 5000 MB
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2021-03-02 16:40:19 +01:00
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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) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 9126 shell pairs
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There are 126486 function pairs ( 204852 Cartesian)
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Smallest overlap matrix eigenvalue = 6.08E-07
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Linear dependence detected in AO basis
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Tighter screening thresholds may be required for diffuse basis sets
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Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
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Number of orthogonalized atomic orbitals = 503
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Maximum deviation from orthogonality = 1.349E-10
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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 = 0.0000000022 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: 0.5300 Hartree-Fock + 0.4700 B88
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Correlation: 0.7300 LYP
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Using SG-1 standard quadrature grid
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2021-03-03 08:36:07 +01:00
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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 -155.4330274771 6.80e-03
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2 -154.3138118814 5.25e-04
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2021-03-10 10:56:58 +01:00
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3 -154.3344075460 3.76e-04
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4 -154.3526621553 5.52e-05
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5 -154.3531118818 6.84e-06
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6 -154.3531228181 2.58e-06
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7 -154.3531253172 7.01e-07
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8 -154.3531255171 1.35e-07
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9 -154.3531255225 2.76e-08
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2021-03-03 08:36:07 +01:00
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10 -154.3531255239 5.02e-09
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2021-03-10 10:56:58 +01:00
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11 -154.3531255234 7.36e-10 Convergence criterion met
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2021-03-03 08:36:07 +01:00
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---------------------------------------
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2021-03-10 10:56:58 +01:00
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SCF time: CPU 1065.41s wall 1066.00s
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2021-03-03 08:36:07 +01:00
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<S^2> = 2.009866462
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2021-03-10 10:56:58 +01:00
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SCF energy in the final basis set = -154.3531255234
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Total energy in the final basis set = -154.3531255234
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2021-03-03 08:36:07 +01:00
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 8 0.002573 0.000608
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2 0 8 0.000568 0.000127
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3 0 8 0.001204 0.001068
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4 1 7 0.000158 0.000122
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5 4 4 0.000046 0.000024
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6 6 2 0.000014 0.000009
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7 7 1 0.000005 0.000003
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8 8 0 0.000003 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.9069
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Total energy for state 1: -154.38645491 au
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<S**2> : 0.0319
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S( 1) --> V( 1) amplitude = 0.1518 alpha
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S( 2) --> S( 1) amplitude = 0.9710 alpha
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Excited state 2: excitation energy (eV) = 0.6174
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Total energy for state 2: -154.33043507 au
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<S**2> : 2.0201
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S( 1) --> S( 1) amplitude = 0.6727 alpha
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S( 2) --> V( 1) amplitude = 0.6916 alpha
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2021-03-10 10:56:58 +01:00
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S( 2) --> V( 11) amplitude = 0.2114 alpha
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2021-03-03 08:36:07 +01:00
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Excited state 3: excitation energy (eV) = 1.8694
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2021-03-10 10:56:58 +01:00
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Total energy for state 3: -154.28442455 au
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2021-03-03 08:36:07 +01:00
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<S**2> : 0.0285
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S( 1) --> S( 1) amplitude = 0.7222 alpha
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S( 2) --> V( 1) amplitude = -0.6653 alpha
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2021-03-10 10:56:58 +01:00
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S( 2) --> V( 11) amplitude = -0.1519 alpha
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2021-03-03 08:36:07 +01:00
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Excited state 4: excitation energy (eV) = 3.5416
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Total energy for state 4: -154.22297509 au
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<S**2> : 0.0458
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S( 1) --> V( 1) amplitude = 0.9320 alpha
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2021-03-10 10:56:58 +01:00
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S( 1) --> V( 11) amplitude = 0.2636 alpha
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2021-03-03 08:36:07 +01:00
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S( 2) --> S( 1) amplitude = -0.1849 alpha
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Excited state 5: excitation energy (eV) = 3.5503
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Total energy for state 5: -154.22265579 au
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<S**2> : 1.0114
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S( 2) --> S( 2) amplitude = 0.9597 alpha
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S( 2) --> V( 12) amplitude = 0.2515 alpha
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Excited state 6: excitation energy (eV) = 3.8698
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Total energy for state 6: -154.21091440 au
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<S**2> : 1.0118
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S( 2) --> V( 2) amplitude = 0.9059 alpha
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S( 2) --> V( 8) amplitude = -0.3578 alpha
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Excited state 7: excitation energy (eV) = 3.9670
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Total energy for state 7: -154.20734077 au
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<S**2> : 1.0120
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S( 2) --> V( 3) amplitude = 0.9377 alpha
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S( 2) --> V( 9) amplitude = 0.3164 alpha
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Excited state 8: excitation energy (eV) = 4.4735
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Total energy for state 8: -154.18872851 au
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<S**2> : 1.0102
|
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S( 2) --> V( 5) amplitude = 0.9907 alpha
|
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---------------------------------------------------
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Setting up for CIS(D)
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|
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SETman timing summary (seconds)
|
2021-03-10 10:56:58 +01:00
|
|
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CPU time 5496.73s
|
2021-03-03 08:36:07 +01:00
|
|
|
System time 0.00s
|
2021-03-10 10:56:58 +01:00
|
|
|
Wall time 5501.49s
|
2021-03-03 08:36:07 +01:00
|
|
|
Algorithm is semi-direct
|
2021-03-10 10:56:58 +01:00
|
|
|
Memory given = 703 MB Disk given = 3000 MB
|
2021-03-03 08:36:07 +01:00
|
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|
not enough memory
|
|
|
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|
not enough disk
|
