410 lines
19 KiB
Plaintext
410 lines
19 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_wB97X-V_6_31G_d.inp
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qchem CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/
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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 Apr 14 13:24:40 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem37469//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-wB97X-V
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = wB97X-V
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BASIS = 6-31+G*
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PURECART = 1111
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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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$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 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-12 yielded 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.37E-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 = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
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Correlation: 1.0000 wB97X-V
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Using SG-2 standard quadrature grid
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Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
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Grid used for NLC: SG-1 standard quadrature
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.7796264651 3.96e-02
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2 -154.6016194808 2.08e-03
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3 -154.6163418964 1.05e-03
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4 -154.6199866295 2.28e-04
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5 -154.6202178243 2.51e-05
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6 -154.6202237592 7.67e-06
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7 -154.6202243644 1.82e-06
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8 -154.6202243989 3.13e-07
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9 -154.6202244005 4.30e-08
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10 -154.6202243998 5.46e-09
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11 -154.6202244009 7.62e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 48.93s wall 49.00s
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<S^2> = 2.004124046
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SCF energy in the final basis set = -154.6202244009
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Total energy in the final basis set = -154.6202244009
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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 0.007746 0.001402
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2 0 8 0.001787 0.000308
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3 0 8 0.000416 0.000118
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4 1 7 0.000114 0.000030
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5 4 4 0.000038 0.000015
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6 5 3 0.000039 0.000024
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7 5 3 0.000020 0.000009
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8 6 2 0.000007 0.000002
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9 8 0 0.000005 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) = 0.7309
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Total energy for state 1: -154.59336359 au
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<S**2> : 0.0234
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S( 1) --> S( 1) amplitude = 0.6933 alpha
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S( 2) --> S( 2) amplitude = 0.6933 alpha
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Excited state 2: excitation energy (eV) = 0.7713
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Total energy for state 2: -154.59188083 au
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<S**2> : 2.0054
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S( 1) --> S( 1) amplitude = 0.6966 alpha
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S( 2) --> S( 2) amplitude = -0.6966 alpha
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Excited state 3: excitation energy (eV) = 1.3308
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Total energy for state 3: -154.57131873 au
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<S**2> : 0.0090
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S( 1) --> S( 2) amplitude = 0.6989 alpha
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S( 2) --> S( 1) amplitude = -0.6989 alpha
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Excited state 4: excitation energy (eV) = 1.4014
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Total energy for state 4: -154.56872308 au
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<S**2> : 0.0085
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S( 1) --> S( 2) amplitude = 0.6989 alpha
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S( 2) --> S( 1) amplitude = 0.6989 alpha
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Excited state 5: excitation energy (eV) = 5.5243
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Total energy for state 5: -154.41721129 au
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<S**2> : 1.0173
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S( 1) --> V( 1) amplitude = 0.6857 alpha
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S( 2) --> V( 2) amplitude = 0.6857 alpha
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Excited state 6: excitation energy (eV) = 5.6320
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Total energy for state 6: -154.41325096 au
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<S**2> : 1.0097
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S( 1) --> V( 1) amplitude = 0.6893 alpha
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S( 2) --> V( 2) amplitude = -0.6893 alpha
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Excited state 7: excitation energy (eV) = 5.6931
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Total energy for state 7: -154.41100709 au
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<S**2> : 1.0102
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S( 1) --> V( 2) amplitude = 0.6795 alpha
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S( 2) --> V( 1) amplitude = 0.6795 alpha
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Excited state 8: excitation energy (eV) = 5.8010
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Total energy for state 8: -154.40704273 au
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<S**2> : 1.0050
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S( 1) --> V( 2) amplitude = -0.6840 alpha
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S( 2) --> V( 1) amplitude = 0.6840 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 6.29s
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System time 0.00s
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Wall time 6.79s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.299 -10.299 -10.299 -10.298 -1.028 -0.781 -0.781 -0.642
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.639 -0.510 -0.506 -0.471 -0.471 -0.277 -0.277
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2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.080 0.080 0.080 0.100 0.119 0.120 0.134 0.154
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4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
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0.155 0.155 0.165 0.165 0.218 0.218 0.237 0.237
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2 Eg 2 Eg 5 Eu 5 Eu 1 A2g 2 B2u 6 Eu 6 Eu
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0.272 0.292 0.315 0.315 0.350 0.392 0.392 0.433
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4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
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0.697 0.699 0.787 0.787 0.803 0.803 0.822 0.822
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3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
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0.854 0.917 0.948 1.000 1.000 1.020 1.118 1.147
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3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
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1.147 1.324 1.343 1.343 1.390 1.412 1.622 1.622
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11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
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1.716 1.753 1.961 2.080 2.086 2.086 2.275 2.275
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10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
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2.405 2.512 2.520 2.520 2.758 2.758 2.776 3.040
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1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
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3.157
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11 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-10.293 -10.293 -10.293 -10.293 -1.005 -0.754 -0.754 -0.633
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.624 -0.493 -0.462 -0.462 -0.419
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2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
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-- Virtual --
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0.011 0.011 0.082 0.082 0.083 0.102 0.126 0.135
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1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g
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0.156 0.160 0.166 0.166 0.172 0.172 0.219 0.240
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5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
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0.240 0.272 0.276 0.296 0.331 0.331 0.361 0.397
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6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
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0.397 0.442 0.701 0.721 0.791 0.815 0.832 0.832
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8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
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0.833 0.833 0.882 0.928 0.953 1.009 1.009 1.028
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3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
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1.126 1.158 1.158 1.331 1.352 1.352 1.426 1.455
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9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
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1.658 1.658 1.723 1.765 1.970 2.110 2.110 2.119
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4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
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2.309 2.309 2.442 2.532 2.532 2.545 2.776 2.776
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5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
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2.807 3.049 3.167
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10 B1g 4 A2g 11 B1g
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--------------------------------------------------------------
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Ground-State Mulliken Net Atomic Charges
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Atom Charge (a.u.) Spin (a.u.)
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--------------------------------------------------------
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1 C -0.213088 0.525450
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2 C -0.213088 0.525450
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3 C -0.213088 0.525450
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4 C -0.213088 0.525450
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5 H 0.213088 -0.025450
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6 H 0.213088 -0.025450
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7 H 0.213088 -0.025450
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8 H 0.213088 -0.025450
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--------------------------------------------------------
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Sum of atomic charges = 0.000000
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|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
0.0000
|
|
Dipole Moment (Debye)
|
|
X 0.0000 Y -0.0000 Z 0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -21.7973 XY 0.0000 YY -21.7973
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.5023
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX 0.0000 XXY 0.0000 XYY -0.0000
|
|
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
|
|
YYZ -0.0000 XZZ -0.0000 YZZ -0.0000
|
|
ZZZ 0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -111.3415 XXXY -0.0000 XXYY -45.9094
|
|
XYYY 0.0000 YYYY -111.3415 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
|
XXZZ -31.2938 XYZZ -0.0000 YYZZ -31.2938
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.2773
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1413:25:372021WedApr1413:25:372021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
|
|
|
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Total job time: 57.07s(wall), 55.56s(cpu)
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Wed Apr 14 13:25:37 2021
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*************************************************************
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* *
|
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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*************************************************************
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