546 lines
26 KiB
Plaintext
546 lines
26 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_b3lyp.inp
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qchem cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/
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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 Fri Jan 15 08:40:06 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem46602//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-B3LYP
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$end
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$molecule
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0 3
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C
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C 1 ccs
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C 2 ccd 1 ccc
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C 3 ccs 2 ccc 1 dihh
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H 1 hc 2 hccs 3 dihc
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H 2 hc 3 hccd 4 dihc
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H 3 hc 4 hccs 1 dihc
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H 4 hc 1 hccd 2 dihc
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ccs 1.566000
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ccd 1.343000
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hc 1.074000
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ccc 90.000
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hccs 134.910
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hccd 135.090
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dihh 0.000
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dihc 180.000
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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 = CC-PVTZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 500
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MAX_CIS_CYCLES = 500
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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N_FROZEN_CORE = 0
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CIS_N_ROOTS = 20
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CIS_SINGLETS = 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 0.7830000000 0.6715000000 -0.0000000000
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2 C -0.7830000000 0.6715000000 0.0000000000
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3 C -0.7830000000 -0.6715000000 0.0000000000
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4 C 0.7830000000 -0.6715000000 -0.0000000000
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5 H 1.5412388325 1.4321246597 -0.0000000000
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6 H -1.5412388325 1.4321246597 0.0000000000
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7 H -1.5412388325 -1.4321246597 0.0000000000
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8 H 1.5412388325 -1.4321246597 -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 = 98.88215601 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 cc-pVTZ
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There are 64 shells and 200 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) 1.566000
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C ( 3) 2.063009 1.343000
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C ( 4) 1.343000 2.063009 1.566000
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H ( 5) 1.074000 2.445534 3.134856 2.236104
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H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
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H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
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H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
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H ( 7)
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H ( 8) 3.082478
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A cutoff of 1.0D-12 yielded 2050 shell pairs
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There are 20280 function pairs
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Smallest overlap matrix eigenvalue = 3.76E-05
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Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000145 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 10.376820 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -40.0361457567 2.24e-02
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2 -1273.0031001744 1.11e+01
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3 -1275.4986280676 1.11e+01
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4 -1275.4965099432 1.11e+01
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5 -1276.6827951893 1.11e+01
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6 -1276.6267849534 1.11e+01
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7 -1274.9892106278 1.11e+01
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8 -1274.5423309298 1.11e+01
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9 -1274.6677315466 1.11e+01
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10 -1274.9512053904 1.11e+01
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11 -1276.1781435975 1.11e+01
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12 -1277.4128876601 1.11e+01
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13 -1278.0145895946 1.11e+01
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14 -1278.8382028612 1.11e+01
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15 -1278.5473613853 1.11e+01
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16 -1276.8475552505 1.11e+01
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17 223.5400949914 2.80e-01
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18 -77.8002792493 5.35e-02
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19 -148.0491612541 1.77e-02
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20 -154.0083118616 6.00e-03
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21 -154.1801147269 4.96e-03
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22 -154.6901441584 4.42e-04
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23 -154.6945393827 8.91e-05
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24 -154.6946710257 6.16e-06
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25 -154.6946715307 1.96e-06
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26 -154.6946715429 2.79e-07
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27 -154.6946715207 5.13e-08
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28 -154.6946715186 6.31e-09
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29 -154.6946715183 1.33e-09
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30 -154.6946715185 1.26e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 64.50s wall 65.00s
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<S^2> = 2.005068110
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SCF energy in the final basis set = -154.6946715185
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Total energy in the final basis set = -154.6946715185
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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 20 0.005578 0.000381
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2 0 20 0.000411 0.000077
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3 6 14 0.000073 0.000023
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4 16 4 0.000023 0.000010
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5 19 1 0.000008 0.000002
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6 20 0 0.000006 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) = -0.7448
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Total energy for state 1: -154.72204238 au
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<S**2> : 0.0096
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S( 2) --> S( 1) amplitude = 0.9967 alpha
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Excited state 2: excitation energy (eV) = 1.0057
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Total energy for state 2: -154.65771089 au
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<S**2> : 1.9978
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S( 1) --> S( 1) amplitude = 0.6563 alpha
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S( 2) --> S( 2) amplitude = 0.7533 alpha
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Excited state 3: excitation energy (eV) = 1.5150
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Total energy for state 3: -154.63899563 au
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<S**2> : 0.0182
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S( 1) --> S( 1) amplitude = 0.7536 alpha
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S( 2) --> S( 2) amplitude = -0.6568 alpha
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Excited state 4: excitation energy (eV) = 3.3492
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Total energy for state 4: -154.57159017 au
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<S**2> : 0.0133
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S( 1) --> S( 2) amplitude = 0.9956 alpha
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Excited state 5: excitation energy (eV) = 4.0641
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Total energy for state 5: -154.54531797 au
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<S**2> : 1.0083
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D( 13) --> S( 1) amplitude = 0.9964
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Excited state 6: excitation energy (eV) = 4.7408
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Total energy for state 6: -154.52045104 au
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<S**2> : 1.0059
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S( 2) --> V( 2) amplitude = 0.9809 alpha
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S( 2) --> V( 6) amplitude = -0.1759 alpha
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Excited state 7: excitation energy (eV) = 4.7723
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Total energy for state 7: -154.51929306 au
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<S**2> : 1.0056
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S( 2) --> V( 1) amplitude = 0.9981 alpha
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Excited state 8: excitation energy (eV) = 5.1019
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Total energy for state 8: -154.50717884 au
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<S**2> : 1.0051
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D( 12) --> S( 1) amplitude = -0.5236
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S( 2) --> V( 5) amplitude = 0.8497 alpha
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Excited state 9: excitation energy (eV) = 5.3578
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Total energy for state 9: -154.49777486 au
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<S**2> : 1.0059
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S( 2) --> V( 3) amplitude = 0.9974 alpha
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Excited state 10: excitation energy (eV) = 5.5074
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Total energy for state 10: -154.49227746 au
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<S**2> : 1.0061
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S( 2) --> V( 4) amplitude = 0.9940 alpha
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Excited state 11: excitation energy (eV) = 5.9281
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Total energy for state 11: -154.47681613 au
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<S**2> : 1.0103
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D( 11) --> S( 1) amplitude = 0.9965
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Excited state 12: excitation energy (eV) = 5.9661
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Total energy for state 12: -154.47542031 au
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<S**2> : 1.0085
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D( 10) --> S( 1) amplitude = -0.3854
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D( 13) --> S( 2) amplitude = 0.9209
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Excited state 13: excitation energy (eV) = 5.9896
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Total energy for state 13: -154.47455681 au
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<S**2> : 1.0051
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D( 12) --> S( 1) amplitude = 0.8505
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S( 2) --> V( 5) amplitude = 0.5250 alpha
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Excited state 14: excitation energy (eV) = 6.2574
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Total energy for state 14: -154.46471660 au
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<S**2> : 1.0076
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D( 10) --> S( 1) amplitude = 0.9206
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D( 13) --> S( 2) amplitude = 0.3857
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Excited state 15: excitation energy (eV) = 6.2950
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Total energy for state 15: -154.46333489 au
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<S**2> : 1.0058
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S( 2) --> V( 2) amplitude = 0.1774 alpha
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S( 2) --> V( 6) amplitude = 0.9796 alpha
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Excited state 16: excitation energy (eV) = 6.8494
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Total energy for state 16: -154.44296104 au
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<S**2> : 1.0061
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S( 1) --> V( 2) amplitude = 0.9793 alpha
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S( 1) --> V( 6) amplitude = -0.1896 alpha
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Excited state 17: excitation energy (eV) = 6.8976
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Total energy for state 17: -154.44118839 au
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<S**2> : 1.0066
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S( 1) --> V( 1) amplitude = 0.9950 alpha
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Excited state 18: excitation energy (eV) = 7.4954
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Total energy for state 18: -154.41922027 au
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<S**2> : 1.0066
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S( 1) --> V( 3) amplitude = 0.9954 alpha
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Excited state 19: excitation energy (eV) = 7.5619
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Total energy for state 19: -154.41677561 au
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<S**2> : 1.0056
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S( 1) --> V( 4) amplitude = 0.1908 alpha
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S( 2) --> V( 7) amplitude = 0.9764 alpha
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Excited state 20: excitation energy (eV) = 7.6481
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Total energy for state 20: -154.41360837 au
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<S**2> : 1.0066
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S( 1) --> V( 4) amplitude = 0.9781 alpha
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S( 2) --> V( 7) amplitude = -0.1904 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 61.49s
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System time 0.00s
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Wall time 64.21s
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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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-10.197 -10.196 -10.196 -10.196 -0.886 -0.692 -0.620 -0.527
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.525 -0.406 -0.401 -0.395 -0.327 -0.230 -0.152
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.040 0.061 0.061 0.081 0.084 0.124 0.170 0.199
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1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
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0.235 0.247 0.251 0.287 0.307 0.333 0.333 0.347
|
|
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
|
|
0.355 0.401 0.409 0.439 0.442 0.448 0.474 0.510
|
|
8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g
|
|
0.520 0.523 0.610 0.661 0.694 0.706 0.712 0.740
|
|
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
|
|
0.837 0.873 0.891 0.912 0.933 0.956 0.973 0.988
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
|
|
0.994 1.009 1.042 1.081 1.102 1.136 1.156 1.178
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
|
1.229 1.266 1.270 1.288 1.294 1.302 1.307 1.392
|
|
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
|
|
1.414 1.527 1.541 1.563 1.585 1.629 1.696 1.730
|
|
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
|
|
1.806 1.826 1.923 2.093 2.125 2.275 2.315 2.339
|
|
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
|
|
2.352 2.355 2.356 2.403 2.458 2.499 2.513 2.588
|
|
8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
|
|
2.594 2.636 2.685 2.692 2.713 2.721 2.865 2.871
|
|
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
|
|
2.891 2.897 2.929 2.949 2.950 2.964 2.988 3.033
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
|
3.044 3.078 3.108 3.127 3.130 3.137 3.166 3.175
|
|
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
|
|
3.252 3.266 3.293 3.322 3.355 3.402 3.439 3.452
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
|
|
3.468 3.476 3.533 3.541 3.566 3.577 3.578 3.579
|
|
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 11 B3g 21 B1g 10 Au
|
|
3.594 3.685 3.738 3.794 3.794 3.803 3.853 3.866
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
|
3.925 3.935 3.939 3.967 3.985 4.017 4.019 4.147
|
|
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
|
|
4.149 4.174 4.270 4.322 4.361 4.391 4.393 4.452
|
|
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
|
|
4.519 4.656 4.674 4.687 4.764 4.809 4.838 4.845
|
|
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
|
|
4.869 4.908 4.999 5.026 5.038 5.097 5.116 5.146
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
|
|
5.190 5.256 5.652 5.661 5.684 5.699 6.016 6.156
|
|
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
|
|
6.286 6.303 6.743 6.942 7.574 7.601 7.732 8.123
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
|
8.264 8.319 8.386 9.371 9.522 11.417 14.633 19.482
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
|
29.559
|
|
35 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.189 -10.189 -10.188 -10.188 -0.863 -0.666 -0.598 -0.519
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.510 -0.399 -0.390 -0.325 -0.319
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.112 -0.041 0.063 0.068 0.084 0.089 0.107 0.130
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
|
|
0.179 0.202 0.238 0.259 0.266 0.300 0.331 0.348
|
|
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
|
|
0.356 0.362 0.364 0.417 0.432 0.444 0.448 0.456
|
|
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
|
|
0.483 0.517 0.528 0.544 0.639 0.665 0.711 0.711
|
|
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u
|
|
0.728 0.761 0.843 0.877 0.900 0.921 0.940 0.981
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
|
|
0.983 0.993 1.005 1.033 1.047 1.086 1.118 1.139
|
|
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
|
1.159 1.194 1.254 1.272 1.278 1.298 1.308 1.309
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
|
|
1.325 1.407 1.441 1.534 1.546 1.593 1.594 1.635
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
|
|
1.711 1.763 1.835 1.840 1.939 2.098 2.135 2.288
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
|
2.339 2.352 2.369 2.379 2.394 2.420 2.472 2.520
|
|
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
|
|
2.530 2.594 2.622 2.661 2.697 2.707 2.728 2.732
|
|
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
|
|
2.882 2.900 2.901 2.917 2.952 2.968 2.968 2.978
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
|
3.017 3.062 3.073 3.098 3.115 3.152 3.156 3.161
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
|
3.187 3.195 3.257 3.297 3.309 3.337 3.362 3.409
|
|
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
|
3.444 3.474 3.476 3.484 3.547 3.568 3.581 3.597
|
|
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
|
|
3.598 3.600 3.602 3.688 3.752 3.797 3.804 3.822
|
|
11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
|
|
3.858 3.871 3.942 3.954 3.958 3.966 3.989 4.033
|
|
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
|
|
4.038 4.154 4.167 4.192 4.274 4.323 4.360 4.398
|
|
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
|
4.399 4.453 4.548 4.685 4.690 4.695 4.779 4.810
|
|
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
|
|
4.848 4.849 4.896 4.911 5.003 5.028 5.054 5.112
|
|
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
|
|
5.143 5.159 5.195 5.258 5.655 5.664 5.703 5.704
|
|
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
|
|
6.028 6.161 6.290 6.315 6.750 6.948 7.582 7.619
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
|
7.741 8.138 8.271 8.337 8.403 9.379 9.529 11.425
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
|
14.642 19.489 29.567
|
|
35 B3u 35 B2u 35 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.143761 0.513452
|
|
2 C -0.143761 0.513452
|
|
3 C -0.143761 0.513452
|
|
4 C -0.143761 0.513452
|
|
5 H 0.143761 -0.013452
|
|
6 H 0.143761 -0.013452
|
|
7 H 0.143761 -0.013452
|
|
8 H 0.143761 -0.013452
|
|
--------------------------------------------------------
|
|
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 -20.9361 XY 0.0000 YY -22.6064
|
|
XZ 0.0000 YZ 0.0000 ZZ -26.9545
|
|
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 -135.2166 XXXY 0.0000 XXYY -33.1499
|
|
XYYY 0.0000 YYYY -115.4854 XXXZ -0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -31.8763 XYZZ 0.0000 YYZZ -28.3791
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3790
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:42:162021FriJan1508:42:162021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
|
|
|
|
Total job time: 129.75s(wall), 126.27s(cpu)
|
|
Fri Jan 15 08:42:16 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|