422 lines
20 KiB
Plaintext
422 lines
20 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M11_avdz.inp
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qchem CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/
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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 Tue Mar 2 12:02:22 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem37772//
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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-M11
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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 = M11
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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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 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-pVDZ
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There are 56 shells and 128 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 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 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-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 = 0.0000000022 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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
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Correlation: 1.0000 M11
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Using SG-3 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.8153765377 2.59e-02
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2 -154.5097018255 1.62e-03
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3 -154.5299682276 9.05e-04
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4 -154.5369447414 1.67e-04
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5 -154.5372792561 1.44e-05
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6 -154.5372838297 3.50e-06
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7 -154.5372841040 7.80e-07
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8 -154.5372841181 1.85e-07
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9 -154.5372841192 3.30e-08
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10 -154.5372841188 7.02e-09
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11 -154.5372841180 1.38e-09
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12 -154.5372841189 4.84e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 67.63s wall 68.00s
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<S^2> = 2.004626835
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SCF energy in the final basis set = -154.5372841189
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Total energy in the final basis set = -154.5372841189
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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 0.006262 0.001280
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2 0 8 0.001745 0.000358
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3 0 8 0.002616 0.002162
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4 0 8 0.000789 0.000657
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5 2 6 0.000198 0.000152
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6 4 4 0.000063 0.000032
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7 6 2 0.000029 0.000021
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8 6 2 0.000013 0.000008
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9 7 1 0.000005 0.000002
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10 8 0 0.000004 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) = -1.5796
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Total energy for state 1: -154.59533393 au
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<S**2> : 0.0252
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S( 2) --> S( 1) amplitude = 0.9564 alpha
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S( 2) --> V( 7) amplitude = 0.2196 alpha
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Excited state 2: excitation energy (eV) = -0.0338
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Total energy for state 2: -154.53852683 au
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<S**2> : 2.0104
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S( 1) --> S( 1) amplitude = 0.6749 alpha
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S( 1) --> V( 7) amplitude = 0.1685 alpha
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S( 2) --> V( 4) amplitude = 0.5962 alpha
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S( 2) --> V( 12) amplitude = 0.3930 alpha
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Excited state 3: excitation energy (eV) = 1.0604
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Total energy for state 3: -154.49831632 au
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<S**2> : 0.0227
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S( 1) --> S( 1) amplitude = 0.6967 alpha
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S( 1) --> V( 7) amplitude = 0.1517 alpha
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S( 2) --> V( 4) amplitude = -0.6182 alpha
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S( 2) --> V( 12) amplitude = -0.3248 alpha
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Excited state 4: excitation energy (eV) = 2.3504
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Total energy for state 4: -154.45090994 au
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<S**2> : 1.0076
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S( 2) --> S( 2) amplitude = 0.9708 alpha
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S( 2) --> V( 17) amplitude = -0.2148 alpha
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Excited state 5: excitation energy (eV) = 2.6876
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Total energy for state 5: -154.43851652 au
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<S**2> : 0.0436
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S( 1) --> V( 4) amplitude = 0.8271 alpha
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S( 1) --> V( 12) amplitude = 0.5154 alpha
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S( 2) --> S( 1) amplitude = -0.1788 alpha
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Excited state 6: excitation energy (eV) = 2.8023
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Total energy for state 6: -154.43430018 au
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<S**2> : 1.0093
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S( 2) --> V( 1) amplitude = 0.9584 alpha
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S( 2) --> V( 8) amplitude = -0.1928 alpha
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S( 2) --> V( 13) amplitude = 0.1745 alpha
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Excited state 7: excitation energy (eV) = 2.9361
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Total energy for state 7: -154.42938346 au
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<S**2> : 1.0067
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S( 2) --> V( 2) amplitude = 0.9458 alpha
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S( 2) --> V( 9) amplitude = 0.2001 alpha
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S( 2) --> V( 14) amplitude = -0.1969 alpha
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Excited state 8: excitation energy (eV) = 3.3102
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Total energy for state 8: -154.41563587 au
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<S**2> : 1.0074
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S( 2) --> V( 5) amplitude = 0.9963 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 44.42s
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System time 0.00s
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Wall time 45.44s
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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 --
|
||
|
|
-10.466 -10.466 -10.465 -10.465 -1.034 -0.826 -0.751 -0.651
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.646 -0.514 -0.513 -0.510 -0.427 -0.323 -0.239
|
||
|
|
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.001 0.006 0.009 0.024 0.076 0.081 0.086 0.089
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 5 B2u
|
||
|
|
0.098 0.098 0.098 0.111 0.124 0.127 0.128 0.141
|
||
|
|
1 Au 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 5 B1g
|
||
|
|
0.150 0.160 0.204 0.216 0.230 0.257 0.289 0.303
|
||
|
|
8 Ag 2 Au 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 7 B1g
|
||
|
|
0.306 0.343 0.350 0.366 0.372 0.376 0.403 0.405
|
||
|
|
8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 11 Ag 3 B2g
|
||
|
|
0.411 0.424 0.443 0.462 0.472 0.508 0.511 0.512
|
||
|
|
3 B3g 4 B1u 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u
|
||
|
|
0.531 0.556 0.557 0.557 0.560 0.597 0.605 0.611
|
||
|
|
11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 12 B2u 5 B1u
|
||
|
|
0.634 0.650 0.669 0.672 0.699 0.737 0.752 0.757
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 12 B1g 4 Au
|
||
|
|
0.767 0.783 0.851 0.861 0.914 0.923 0.938 0.965
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||
|
|
0.984 1.032 1.042 1.161 1.161 1.195 1.229 1.298
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.344 1.356 1.363 1.419 1.433 1.473 1.487 1.509
|
||
|
|
16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 17 B2u 19 Ag 16 B1g
|
||
|
|
1.566 1.572 1.613 1.615 1.640 1.661 1.673 1.735
|
||
|
|
7 B2g 20 Ag 17 B1g 7 B3g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.761 1.804 1.847 1.952 1.957 1.972 2.010 2.027
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.043 2.063 2.142 2.165 2.263 2.389 2.477 2.489
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||
|
|
2.502 2.505 2.526 2.660 2.765 3.223 3.327 3.391
|
||
|
|
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.140
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.456 -10.456 -10.456 -10.456 -1.008 -0.792 -0.722 -0.637
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.625 -0.497 -0.493 -0.423 -0.412
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.033 -0.023 -0.012 -0.008 0.013 0.016 0.044 0.054
|
||
|
|
1 B2g 5 Ag 4 B2u 4 B3u 3 B1g 1 B3g 2 B1u 6 Ag
|
||
|
|
0.067 0.073 0.075 0.076 0.080 0.089 0.117 0.118
|
||
|
|
2 B2g 5 B2u 5 B3u 1 Au 7 Ag 2 B3g 6 B2u 6 B3u
|
||
|
|
0.118 0.129 0.132 0.173 0.197 0.218 0.221 0.248
|
||
|
|
4 B1g 5 B1g 8 Ag 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
||
|
|
0.254 0.296 0.301 0.342 0.342 0.361 0.366 0.370
|
||
|
|
6 B1g 7 B1g 8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag
|
||
|
|
0.400 0.405 0.410 0.442 0.445 0.464 0.468 0.508
|
||
|
|
3 B2g 3 B3g 11 Ag 10 B3u 4 B1u 3 Au 12 Ag 10 B2u
|
||
|
|
0.510 0.510 0.528 0.552 0.566 0.570 0.570 0.597
|
||
|
|
11 B3u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 10 B1g
|
||
|
|
0.609 0.621 0.629 0.650 0.663 0.664 0.739 0.753
|
||
|
|
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 12 B1g
|
||
|
|
0.755 0.759 0.783 0.800 0.845 0.857 0.930 0.949
|
||
|
|
5 B2g 4 Au 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
|
||
|
|
0.955 0.957 0.972 1.025 1.046 1.151 1.152 1.206
|
||
|
|
15 B2u 6 B2g 14 B1g 15 B3u 15 Ag 15 B1g 16 Ag 17 Ag
|
||
|
|
1.259 1.316 1.333 1.344 1.361 1.419 1.440 1.470
|
||
|
|
6 Au 7 B1u 16 B3u 16 B2u 8 B1u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.481 1.495 1.570 1.574 1.608 1.622 1.664 1.677
|
||
|
|
17 B2u 16 B1g 20 Ag 7 B2g 17 B1g 7 B3g 18 B3u 8 B2g
|
||
|
|
1.693 1.745 1.753 1.777 1.843 1.930 1.931 1.968
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 19 B2u 18 B1g 21 Ag
|
||
|
|
1.993 2.038 2.074 2.083 2.127 2.184 2.268 2.373
|
||
|
|
20 B3u 19 B1g 9 B2g 8 Au 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.469 2.471 2.477 2.495 2.501 2.631 2.730 3.197
|
||
|
|
21 B2u 23 Ag 21 B3u 22 B2u 9 Au 22 B3u 21 B1g 22 B1g
|
||
|
|
3.312 3.359 4.111
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.234301 0.558283
|
||
|
|
2 C 0.234301 0.558283
|
||
|
|
3 C 0.234301 0.558283
|
||
|
|
4 C 0.234301 0.558283
|
||
|
|
5 H -0.234301 -0.058283
|
||
|
|
6 H -0.234301 -0.058283
|
||
|
|
7 H -0.234301 -0.058283
|
||
|
|
8 H -0.234301 -0.058283
|
||
|
|
--------------------------------------------------------
|
||
|
|
Sum of atomic charges = -0.000000
|
||
|
|
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 -20.5801 XY -0.0000 YY -22.5266
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.4200
|
||
|
|
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 -134.5524 XXXY -0.0000 XXYY -31.8199
|
||
|
|
XYYY -0.0000 YYYY -117.3018 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -32.4371 XYZZ -0.0000 YYZZ -29.8376
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2723
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:04:162021TueMar212:04:162021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
||
|
|
|
||
|
|
Total job time: 113.74s(wall), 112.20s(cpu)
|
||
|
|
Tue Mar 2 12:04:16 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|