1289 lines
53 KiB
Plaintext
1289 lines
53 KiB
Plaintext
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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
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qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 /mnt/beegfs/tmpdir/qchem33283/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 /mnt/beegfs/tmpdir/qchem33283/
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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 Thu Jan 28 17:33:39 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem33283//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Core orbitals will be frozen
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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EOM-SF-CC(2,3)
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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 = eom-cc(2,3)
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,1,1,1,1,1,1]
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PURECART = 1111
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UNRESTRICTED = 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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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 memory of 5000 MB is distributed as follows:
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MEM_STATIC is set to 192 MB
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QALLOC/CCMAN JOB total memory use is 4808 MB
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Warning: actual memory use might exceed 5000 MB
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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-14 yielded 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.41E-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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Hartree-Fock
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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 -155.0598004125 4.24e-02
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2 -153.5721137862 2.95e-03
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3 -153.6143304815 7.64e-04
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4 -153.6178219350 1.27e-04
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5 -153.6179419896 6.30e-05
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6 -153.6179732664 2.95e-05
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7 -153.6179831395 9.71e-06
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8 -153.6179843428 1.88e-06
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9 -153.6179843880 4.04e-07
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10 -153.6179843899 1.05e-07
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11 -153.6179843901 2.38e-08
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12 -153.6179843901 3.09e-09
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13 -153.6179843902 5.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 0.92s wall 1.00s
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<S^2> = 2.015991460
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SCF energy in the final basis set = -153.6179843902
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Total energy in the final basis set = -153.6179843902
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******************************************************
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* C C M A N *
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* *
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* Anna I. Krylov *
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* C. David Sherrill *
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* Steven R. Gwaltney *
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* Edward F. C. Byrd *
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* June 2000 *
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* *
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* AND *
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* *
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* Sergey V. Levchenko *
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* Lyudmila V. Slipchenko *
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* Tao Wang *
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* Ana-Maria C. Cristian *
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* *
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* November 2003 *
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* *
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* AND *
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* *
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* Piotr A. Pieniazek *
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* C. Melania Oana *
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* E. Epifanovsky *
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* *
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* October 2007 *
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* *
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* *
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******************************************************
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Testing symmetry... Orbitals in the original order:
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
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4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
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0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
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5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
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0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
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5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
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0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
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9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
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1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
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9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
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1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
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11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
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1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
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12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
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2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
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5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
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3.393
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15 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.694 -0.558 -0.535 -0.455 -0.378
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2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
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-- Virtual --
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0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
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1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
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0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
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5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
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0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
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6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
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0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
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8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
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0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
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3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
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1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
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11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
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1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
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4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
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2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
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15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
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3.096 3.308 3.402
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15 B2u 14 B1g 15 B1g
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Setting symmetry... Orbitals will be reordered.
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No MO reordering is requested
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The orbitals are ordered and numbered as follows:
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Alpha orbitals:
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Number Energy Type Symmetry ANLMAN number Total number:
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NA -11.257 FCORE Ag 1Ag 1
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NA -11.257 FCORE B3u 1B3u 2
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NA -11.256 FCORE B2u 1B2u 3
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NA -11.255 FCORE B1g 1B1g 4
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0 -1.193 AOCC Ag 2Ag 5
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1 -0.709 AOCC Ag 3Ag 6
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2 -0.552 AOCC Ag 4Ag 7
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3 -0.721 AOCC B1g 2B1g 8
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4 -0.343 AOCC B2g 1B2g 9
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5 -0.241 AOCC B3g 1B3g 10
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6 -0.565 AOCC B1u 1B1u 11
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7 -0.856 AOCC B2u 2B2u 12
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8 -0.467 AOCC B2u 3B2u 13
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9 -0.951 AOCC B3u 2B3u 14
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10 -0.568 AOCC B3u 3B3u 15
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0 0.086 AVIRT Ag 5Ag 16
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1 0.139 AVIRT Ag 6Ag 17
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2 0.173 AVIRT Ag 7Ag 18
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3 0.346 AVIRT Ag 8Ag 19
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4 0.767 AVIRT Ag 9Ag 20
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5 0.889 AVIRT Ag 10Ag 21
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6 1.045 AVIRT Ag 11Ag 22
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7 1.247 AVIRT Ag 12Ag 23
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8 1.900 AVIRT Ag 13Ag 24
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9 2.033 AVIRT Ag 14Ag 25
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10 2.380 AVIRT Ag 15Ag 26
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11 0.101 AVIRT B1g 3B1g 27
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12 0.219 AVIRT B1g 4B1g 28
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13 0.288 AVIRT B1g 5B1g 29
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14 0.385 AVIRT B1g 6B1g 30
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15 0.516 AVIRT B1g 7B1g 31
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16 0.783 AVIRT B1g 8B1g 32
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17 1.095 AVIRT B1g 9B1g 33
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18 1.158 AVIRT B1g 10B1g 34
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19 1.492 AVIRT B1g 11B1g 35
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20 1.878 AVIRT B1g 12B1g 36
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21 2.967 AVIRT B1g 13B1g 37
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22 3.300 AVIRT B1g 14B1g 38
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23 3.393 AVIRT B1g 15B1g 39
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24 0.157 AVIRT B2g 2B2g 40
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25 0.892 AVIRT B2g 3B2g 41
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26 1.765 AVIRT B2g 4B2g 42
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27 2.313 AVIRT B2g 5B2g 43
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28 0.168 AVIRT B3g 2B3g 44
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29 0.925 AVIRT B3g 3B3g 45
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30 1.830 AVIRT B3g 4B3g 46
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31 2.611 AVIRT B3g 5B3g 47
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32 0.137 AVIRT Au 1Au 48
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33 0.243 AVIRT Au 2Au 49
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34 0.966 AVIRT Au 3Au 50
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35 2.562 AVIRT Au 4Au 51
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36 2.753 AVIRT Au 5Au 52
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37 0.128 AVIRT B1u 2B1u 53
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38 0.887 AVIRT B1u 3B1u 54
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39 1.526 AVIRT B1u 4B1u 55
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40 1.601 AVIRT B1u 5B1u 56
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41 0.084 AVIRT B2u 4B2u 57
|
|
42 0.172 AVIRT B2u 5B2u 58
|
|
43 0.249 AVIRT B2u 6B2u 59
|
|
44 0.405 AVIRT B2u 7B2u 60
|
|
45 0.494 AVIRT B2u 8B2u 61
|
|
46 1.009 AVIRT B2u 9B2u 62
|
|
47 1.180 AVIRT B2u 10B2u 63
|
|
48 1.285 AVIRT B2u 11B2u 64
|
|
49 1.535 AVIRT B2u 12B2u 65
|
|
50 2.194 AVIRT B2u 13B2u 66
|
|
51 2.816 AVIRT B2u 14B2u 67
|
|
52 3.079 AVIRT B2u 15B2u 68
|
|
53 0.082 AVIRT B3u 4B3u 69
|
|
54 0.165 AVIRT B3u 5B3u 70
|
|
55 0.247 AVIRT B3u 6B3u 71
|
|
56 0.318 AVIRT B3u 7B3u 72
|
|
57 0.423 AVIRT B3u 8B3u 73
|
|
58 0.893 AVIRT B3u 9B3u 74
|
|
59 1.084 AVIRT B3u 10B3u 75
|
|
60 1.223 AVIRT B3u 11B3u 76
|
|
61 1.430 AVIRT B3u 12B3u 77
|
|
62 2.321 AVIRT B3u 13B3u 78
|
|
63 2.711 AVIRT B3u 14B3u 79
|
|
64 2.886 AVIRT B3u 15B3u 80
|
|
|
|
Beta orbitals:
|
|
Number Energy Type Symmetry ANLMAN number Total number:
|
|
NA -11.246 FCORE Ag 1Ag 1
|
|
NA -11.245 FCORE B3u 1B3u 2
|
|
NA -11.245 FCORE B2u 1B2u 3
|
|
NA -11.244 FCORE B1g 1B1g 4
|
|
0 -1.144 AOCC Ag 2Ag 5
|
|
1 -0.696 AOCC Ag 3Ag 6
|
|
2 -0.535 AOCC Ag 4Ag 7
|
|
3 -0.694 AOCC B1g 2B1g 8
|
|
4 -0.378 AOCC B1u 1B1u 9
|
|
5 -0.807 AOCC B2u 2B2u 10
|
|
6 -0.455 AOCC B2u 3B2u 11
|
|
7 -0.894 AOCC B3u 2B3u 12
|
|
8 -0.558 AOCC B3u 3B3u 13
|
|
|
|
0 0.088 AVIRT Ag 5Ag 14
|
|
1 0.141 AVIRT Ag 6Ag 15
|
|
2 0.181 AVIRT Ag 7Ag 16
|
|
3 0.351 AVIRT Ag 8Ag 17
|
|
4 0.774 AVIRT Ag 9Ag 18
|
|
5 0.895 AVIRT Ag 10Ag 19
|
|
6 1.063 AVIRT Ag 11Ag 20
|
|
7 1.255 AVIRT Ag 12Ag 21
|
|
8 1.913 AVIRT Ag 13Ag 22
|
|
9 2.050 AVIRT Ag 14Ag 23
|
|
10 2.416 AVIRT Ag 15Ag 24
|
|
11 0.103 AVIRT B1g 3B1g 25
|
|
12 0.219 AVIRT B1g 4B1g 26
|
|
13 0.293 AVIRT B1g 5B1g 27
|
|
14 0.403 AVIRT B1g 6B1g 28
|
|
15 0.527 AVIRT B1g 7B1g 29
|
|
16 0.819 AVIRT B1g 8B1g 30
|
|
17 1.103 AVIRT B1g 9B1g 31
|
|
18 1.172 AVIRT B1g 10B1g 32
|
|
19 1.500 AVIRT B1g 11B1g 33
|
|
20 1.894 AVIRT B1g 12B1g 34
|
|
21 3.000 AVIRT B1g 13B1g 35
|
|
22 3.308 AVIRT B1g 14B1g 36
|
|
23 3.402 AVIRT B1g 15B1g 37
|
|
24 0.047 AVIRT B2g 1B2g 38
|
|
25 0.187 AVIRT B2g 2B2g 39
|
|
26 0.955 AVIRT B2g 3B2g 40
|
|
27 1.825 AVIRT B2g 4B2g 41
|
|
28 2.360 AVIRT B2g 5B2g 42
|
|
29 0.095 AVIRT B3g 1B3g 43
|
|
30 0.225 AVIRT B3g 2B3g 44
|
|
31 0.995 AVIRT B3g 3B3g 45
|
|
32 1.884 AVIRT B3g 4B3g 46
|
|
33 2.655 AVIRT B3g 5B3g 47
|
|
34 0.173 AVIRT Au 1Au 48
|
|
35 0.376 AVIRT Au 2Au 49
|
|
36 1.032 AVIRT Au 3Au 50
|
|
37 2.605 AVIRT Au 4Au 51
|
|
38 2.794 AVIRT Au 5Au 52
|
|
39 0.139 AVIRT B1u 2B1u 53
|
|
40 0.945 AVIRT B1u 3B1u 54
|
|
41 1.582 AVIRT B1u 4B1u 55
|
|
42 1.670 AVIRT B1u 5B1u 56
|
|
43 0.086 AVIRT B2u 4B2u 57
|
|
44 0.173 AVIRT B2u 5B2u 58
|
|
45 0.259 AVIRT B2u 6B2u 59
|
|
46 0.425 AVIRT B2u 7B2u 60
|
|
47 0.506 AVIRT B2u 8B2u 61
|
|
48 1.027 AVIRT B2u 9B2u 62
|
|
49 1.190 AVIRT B2u 10B2u 63
|
|
50 1.304 AVIRT B2u 11B2u 64
|
|
51 1.546 AVIRT B2u 12B2u 65
|
|
52 2.230 AVIRT B2u 13B2u 66
|
|
53 2.825 AVIRT B2u 14B2u 67
|
|
54 3.096 AVIRT B2u 15B2u 68
|
|
55 0.083 AVIRT B3u 4B3u 69
|
|
56 0.167 AVIRT B3u 5B3u 70
|
|
57 0.254 AVIRT B3u 6B3u 71
|
|
58 0.347 AVIRT B3u 7B3u 72
|
|
59 0.429 AVIRT B3u 8B3u 73
|
|
60 0.904 AVIRT B3u 9B3u 74
|
|
61 1.103 AVIRT B3u 10B3u 75
|
|
62 1.238 AVIRT B3u 11B3u 76
|
|
63 1.444 AVIRT B3u 12B3u 77
|
|
64 2.342 AVIRT B3u 13B3u 78
|
|
65 2.729 AVIRT B3u 14B3u 79
|
|
66 2.905 AVIRT B3u 15B3u 80
|
|
|
|
EOM_SF_STATES = 2 2 1 1 1 1 1 1
|
|
blck_tnsr_buffsz = 4608
|
|
ccjobtype = sp
|
|
ccman2 = 0
|
|
ccsd.dOV_threshold = 0
|
|
ccsd.diis_freq = 1
|
|
ccsd.diis_max_overlap = 1
|
|
ccsd.diis_min_overlap = 1e-11
|
|
ccsd.diis_size = 7
|
|
ccsd.diis_start = 3
|
|
ccsd.energy_convergence = 1e-08
|
|
ccsd.maxiter = 100
|
|
ccsd.restart = 0
|
|
ccsd.saveampl = 0
|
|
ccsd.scale_amp = 1
|
|
ccsd.solver = diis
|
|
ccsd.t_convergence = 1e-08
|
|
ccsd.z_convergence = 1e-08
|
|
do_efp = 0
|
|
do_ri = 0
|
|
eom.convergence = 1e-06
|
|
eom.do_fake_ipea = 0
|
|
eom.dthreshold = 1e-06
|
|
eom.filter_ipea = 0
|
|
eom.maxiter = 30
|
|
eom.maxvectors = 60
|
|
eom.nguess_doubles = 0
|
|
eom.nguess_singles = 0
|
|
eom.preconv_doubles = 0
|
|
eom.preconv_sd = 0
|
|
eom.preconv_singles = 0
|
|
eom.use_exdiag = 0
|
|
eomcorr = sdt
|
|
mgc.amodel = 0
|
|
mgc.canonize = 0
|
|
mgc.canonize_final = 0
|
|
mgc.canonize_freq = 50
|
|
mgc.dOV_threshold = 0
|
|
mgc.diis = 0
|
|
mgc.diis12_switch = 1e-05
|
|
mgc.diis_freq = 2
|
|
mgc.diis_max_overlap = 1
|
|
mgc.diis_min_overlap = 1e-11
|
|
mgc.diis_size = 7
|
|
mgc.diis_start = 2
|
|
mgc.do_ed_ccd = 0
|
|
mgc.do_qccd = 0
|
|
mgc.energy_convergence = 1e-08
|
|
mgc.hess_threshold = 0.01
|
|
mgc.iterate_ov = 0
|
|
mgc.maxiter = 100
|
|
mgc.maxtrank = 0
|
|
mgc.mgc_ampread = 0
|
|
mgc.mgc_amps = 2
|
|
mgc.mgc_ampscale = 0
|
|
mgc.mgc_cc_gvb_guess = 0
|
|
mgc.mgc_create_dm = 0
|
|
mgc.mgc_eom = 0
|
|
mgc.mgc_frzn_core = 0
|
|
mgc.mgc_gvb_n_pairs = 0
|
|
mgc.mgc_ip = 0
|
|
mgc.mgc_localinter = 0
|
|
mgc.mgc_localints = 1
|
|
mgc.mgc_oo_type = 0
|
|
mgc.mgc_ph = 0
|
|
mgc.mgc_renorm = 0
|
|
mgc.mgc_skip_ae = 0
|
|
mgc.mgc_write_ints = 0
|
|
mgc.nlpairs = 2
|
|
mgc.preconv_frozen = 0
|
|
mgc.preconv_t2z = 0
|
|
mgc.preconv_t2z_each = 0
|
|
mgc.reset_theta = 15
|
|
mgc.restart = 0
|
|
mgc.saveampl = 0
|
|
mgc.scale_amp = 1
|
|
mgc.solver = diis
|
|
mgc.t_convergence = 1e-08
|
|
mgc.theta_convergence = 0.0001
|
|
mgc.theta_grad_convergence = 0.0001
|
|
mgc.theta_grad_threshold = 0.01
|
|
mgc.theta_stepsize = 1
|
|
mgc.turn_on_qccd = 0.01
|
|
mgc.z_convergence = 1e-08
|
|
ooccd.canonize_final = 0
|
|
ooccd.canonize_freq = 50
|
|
ooccd.dOV_threshold = 0
|
|
ooccd.diis = 0
|
|
ooccd.diis12_switch = 1e-05
|
|
ooccd.diis_freq = 2
|
|
ooccd.diis_max_overlap = 1
|
|
ooccd.diis_min_overlap = 1e-11
|
|
ooccd.diis_size = 7
|
|
ooccd.diis_start = 2
|
|
ooccd.do_ed_ccd = 0
|
|
ooccd.do_qccd = 0
|
|
ooccd.energy_convergence = 1e-08
|
|
ooccd.hess_threshold = 0.01
|
|
ooccd.iterate_ov = 0
|
|
ooccd.maxiter = 100
|
|
ooccd.preconv_frozen = 0
|
|
ooccd.preconv_t2z = 0
|
|
ooccd.preconv_t2z_each = 0
|
|
ooccd.reset_theta = 15
|
|
ooccd.restart = 0
|
|
ooccd.saveampl = 0
|
|
ooccd.scale_amp = 1
|
|
ooccd.solver = diis
|
|
ooccd.t_convergence = 1e-08
|
|
ooccd.theta_convergence = 0.0001
|
|
ooccd.theta_grad_convergence = 0.0001
|
|
ooccd.theta_grad_threshold = 0.01
|
|
ooccd.theta_stepsize = 1
|
|
ooccd.turn_on_qccd = 0.01
|
|
ooccd.z_convergence = 1e-08
|
|
orbitals.canonize = 1
|
|
orbitals.do_fno = 0
|
|
orbitals.mp2_grad = 0
|
|
orbitals.mp2no_guess = 0
|
|
orbitals.reorthogonalize_mo = 0
|
|
orbitals.restart_no_scf = 0
|
|
orbitals.restricted_amplitudes = 1
|
|
orbitals.restricted_triples = 0
|
|
print_lvl = 1
|
|
pt_corr.incl_core_corr = 1
|
|
pt_corr.incl_virt_corr = 1
|
|
pt_corr.sd_corr_only = 0
|
|
refcorr = ccsd
|
|
solvent_model.cc_solvent = 0
|
|
svd.analyze_t2 = 0
|
|
svd.d1_d2_diag = 0
|
|
svd.energy_decomp = 0
|
|
svd.svd_algorithm = 1
|
|
svd.svd_decompose_geminals = 0
|
|
svd.svd_first_geminal = 0
|
|
svd.svd_incl_singles = 1
|
|
svd.svd_n_values = 1
|
|
svd.svd_plot_geminals = 0
|
|
svd.t2_lowrank = 0
|
|
test_mode = 0
|
|
threads = 1
|
|
tmp_maxbuffsz = 200
|
|
unrestricted = 1
|
|
|
|
MOLECULAR PARAMETERS:
|
|
ORB SYMM INFO:
|
|
POINT GROUP=D2h NIRREPS = 8
|
|
MOL ORB= 80
|
|
|
|
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
|
|
ORBSPI = 15 15 5 5 5 5 15 15
|
|
DOCC = 3 1 0 0 0 1 2 2
|
|
SOCC = 0 0 1 1 0 0 0 0
|
|
|
|
FDOCC = 1 1 0 0 0 0 1 1
|
|
RDOCC = 0 0 0 0 0 0 0 0
|
|
AAOCC = 3 1 1 1 0 1 2 2
|
|
BAOCC = 3 1 0 0 0 1 2 2
|
|
AAVIRT = 11 13 4 4 5 4 12 12
|
|
BAVIRT = 11 13 5 5 5 4 12 12
|
|
RUOCC = 0 0 0 0 0 0 0 0
|
|
FUOCC = 0 0 0 0 0 0 0 0
|
|
|
|
IRREP MULT TABLE:
|
|
0 1 2 3 4 5 6 7
|
|
1 0 3 2 5 4 7 6
|
|
2 3 0 1 6 7 4 5
|
|
3 2 1 0 7 6 5 4
|
|
4 5 6 7 0 1 2 3
|
|
5 4 7 6 1 0 3 2
|
|
6 7 4 5 2 3 0 1
|
|
7 6 5 4 3 2 1 0
|
|
|
|
ORBSYM ALPHA= Ag B3u B2u B1g Ag Ag Ag B1g B2g B3g
|
|
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
|
|
Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g
|
|
B2g B2g B2g B3g B3g B3g B3g Au Au Au
|
|
Au Au B1u B1u B1u B1u B2u B2u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u
|
|
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
|
|
Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g
|
|
B2g B2g B3g B3g B3g B3g B3g Au Au Au
|
|
Au Au B1u B1u B1u B1u B2u B2u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
|
|
|
|
BASIS ORBS = 80 MOL ORBS = 80
|
|
NAUXBASIS = 0
|
|
FROZEN OCC = 4 FROZEN VIR = 0
|
|
CORR ORBS = 76 CORR SP ORBS = 152
|
|
NUM ALP ELEC = 15 NUM BET ELEC = 13
|
|
NUM ALP EXPL = 11 NUM BET EXPL = 9
|
|
NUM SO OCC = 20 NUM SO VIR = 132
|
|
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
|
|
ORBS PER BLCK = 16 RESTRICTED_REF = 0
|
|
|
|
BLOCKING PARAMETERS:
|
|
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
|
|
NUM AVIRT BLOCKS= 8 NUM RVIRT BLOCKS= 0
|
|
|
|
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 11 13 4 4 5 4 12 12 11 13 5 5 5 4 12 12
|
|
|
|
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag B1g B2g B3g Au B1u B2u B3u Ag B1g B2g B3g Au B1u B2u B3u
|
|
|
|
EHF = -153.617984388 EMP2 = -154.101641633
|
|
|
|
Beginning CC iterations
|
|
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
|
|
1| CC|-| -154.114188953|1.3E-02|1.5E-01|
|
|
2| CC|-| -154.128998340|1.5E-02|5.9E-02|
|
|
3| CC|-| -154.131052447|2.1E-03|2.7E-02|
|
|
4| CC|+| -154.133187211|2.1E-03|1.2E-02|
|
|
5| CC|+| -154.133717173|5.3E-04|3.4E-03|
|
|
6| CC|+| -154.133726412|9.2E-06|8.8E-04|
|
|
7| CC|+| -154.133725724|6.9E-07|3.5E-04|
|
|
8| CC|+| -154.133727897|2.2E-06|1.0E-04|
|
|
9| CC|+| -154.133728253|3.6E-07|3.5E-05|
|
|
10| CC|+| -154.133728563|3.1E-07|1.3E-05|
|
|
11| CC|+| -154.133728618|5.6E-08|3.6E-06|
|
|
12| CC|+| -154.133728649|3.1E-08|1.1E-06|
|
|
13| CC|+| -154.133728634|1.5E-08|4.7E-07|
|
|
14| CC|+| -154.133728628|5.4E-09|1.8E-07|
|
|
15| CC|+| -154.133728624|4.1E-09|6.6E-08|
|
|
16| CC|+| -154.133728623|1.0E-09|2.8E-08|
|
|
17| CC|+| -154.133728623|2.2E-10|9.5E-09|
|
|
CC calculation converged, 17 iterations
|
|
|
|
|
|
Largest T amplitudes
|
|
Largest singles amplitudes:
|
|
Value i -> a
|
|
0.0375 4( B1u ) B -> 40( B1u ) B
|
|
-0.0300 4( B1u ) B -> 39( B1u ) B
|
|
-0.0239 5( B3g ) A -> 29( B3g ) A
|
|
-0.0141 4( B2g ) A -> 25( B2g ) A
|
|
-0.0107 1( Ag ) B -> 3( Ag ) B
|
|
|
|
Largest doubles amplitudes:
|
|
Value i j -> a b
|
|
-0.0868 5( B3g ) A, 4( B1u ) B -> 32( Au ) A, 24( B2g ) B
|
|
0.0789 5( B3g ) A, 4( B1u ) B -> 33( Au ) A, 24( B2g ) B
|
|
-0.0507 4( B2g ) A, 4( B1u ) B -> 32( Au ) A, 29( B3g ) B
|
|
-0.0482 4( B2g ) A, 4( B1u ) B -> 32( Au ) A, 30( B3g ) B
|
|
0.0480 4( B2g ) A, 4( B1u ) B -> 33( Au ) A, 29( B3g ) B
|
|
|
|
EHF = -153.617984388
|
|
EMP2 = -154.101641633
|
|
Correlation Energy = -0.515744235
|
|
CCSD Total Energy = -154.133728623
|
|
|
|
|
|
CCSD or (V)OO-CCD job: CPU 25.99 s wall 152.51 s
|
|
DOING EOM-SF-CC(2,3) CALCULATIONS
|
|
Doubles diagonal is not filtered.
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 94 ( 0.4088)
|
|
State 2: 4 -> 89 ( 0.4746)
|
|
|
|
2 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.7E-01 | 2 |
|
|
1| 0 |3.6E-02 | 4 |
|
|
2| 0 |9.2E-03 | 6 |
|
|
3| 0 |1.9E-03 | 8 |
|
|
4| 0 |3.9E-04 | 10 |
|
|
5| 0 |1.0E-04 | 12 |
|
|
6| 0 |2.8E-05 | 14 |
|
|
7| 0 |8.0E-06 | 16 |
|
|
8| 1 |2.1E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.64E-07; ||Res||=3.21E-06
|
|
|
|
9| 2 |9.0E-07 | 19 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 -0.009858
|
|
1 0.057843
|
|
|
|
2 lowest LOWSPIN roots of symmetry Ag :
|
|
Root 1 Conv-d yes Tot Ene= -154.143586418 hartree (Ex Ene -0.2682 eV), U0^2=0.000000, U1^2=0.918934, U2^2=0.077316 ||Res||=9.2E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.6287 4( B2g ) A -> 24( B2g ) B
|
|
0.5570 5( B3g ) A -> 29( B3g ) B
|
|
0.3747 5( B3g ) A -> 30( B3g ) B
|
|
0.2475 4( B2g ) A -> 25( B2g ) B
|
|
|
|
Root 2 Conv-d yes Tot Ene= -154.075885518 hartree (Ex Ene 1.5740 eV), U0^2=0.000000, U1^2=0.913071, U2^2=0.081313 ||Res||=8.9E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.6339 4( B2g ) A -> 24( B2g ) B
|
|
0.5997 5( B3g ) A -> 29( B3g ) B
|
|
0.3157 5( B3g ) A -> 30( B3g ) B
|
|
-0.2165 4( B2g ) A -> 25( B2g ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 89 ( 0.3775)
|
|
State 2: 5 -> 90 ( 0.4985)
|
|
|
|
2 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.6E-01 | 2 |
|
|
1| 0 |2.6E-02 | 4 |
|
|
2| 0 |4.3E-03 | 6 |
|
|
3| 0 |1.4E-02 | 8 |Matrix::Gen_Diag() : eigenvalue of 3.19E+00+1.66E-02i for root 8
|
|
Matrix::Gen_Diag() : eigenvalue of 3.19E+00-1.66E-02i for root 9
|
|
2 complex roots ( 8, 9,)
|
|
4| 0 |2.6E-02 | 10 |
|
|
5| 0 |4.8E-03 | 12 |
|
|
6| 0 |1.6E-03 | 14 |
|
|
7| 0 |6.0E-04 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.13E-07; ||Res||=2.06E-06
|
|
|
|
8| 1 |2.0E-04 | 18 |
|
|
9| 1 |5.3E-05 | 19 |
|
|
10| 1 |1.6E-05 | 20 |
|
|
11| 1 |5.8E-06 | 21 |
|
|
12| 1 |2.5E-06 | 22 |
|
|
13| 1 |9.7E-07 | 23 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.65E-07; ||Res||=1.69E-06
|
|
|
|
14| 2 |3.8E-07 | 24 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 14 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 -0.064633
|
|
1 0.084596
|
|
|
|
2 lowest LOWSPIN roots of symmetry B1g :
|
|
Root 1 Conv-d yes Tot Ene= -154.198361376 hartree (Ex Ene -1.7587 eV), U0^2=0.000000, U1^2=0.929652, U2^2=0.065117 ||Res||=2.4E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.8767 5( B3g ) A -> 24( B2g ) B
|
|
0.3286 5( B3g ) A -> 25( B2g ) B
|
|
0.1398 4( B2g ) A -> 29( B3g ) B
|
|
0.1170 4( B2g ) A -> 30( B3g ) B
|
|
|
|
Root 2 Conv-d yes Tot Ene= -154.049132811 hartree (Ex Ene 2.3020 eV), U0^2=0.000000, U1^2=0.851951, U2^2=0.137599 ||Res||=5.2E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.7553 4( B2g ) A -> 29( B3g ) B
|
|
-0.4864 4( B2g ) A -> 30( B3g ) B
|
|
0.1646 5( B3g ) A -> 24( B2g ) B
|
|
-0.0922 4( B2g ) A -> 31( B3g ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 76 ( 0.4043)
|
|
|
|
1 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2g IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |9.9E-02 | 1 |
|
|
1| 0 |1.9E-02 | 2 |
|
|
2| 0 |4.0E-03 | 3 |
|
|
3| 0 |1.6E-03 | 4 |
|
|
4| 0 |5.1E-04 | 5 |
|
|
5| 0 |1.7E-04 | 6 |
|
|
6| 0 |8.0E-05 | 7 |
|
|
7| 0 |4.8E-05 | 8 |
|
|
8| 0 |2.6E-05 | 9 |
|
|
9| 0 |1.7E-05 | 10 |
|
|
10| 0 |1.0E-05 | 11 |
|
|
11| 0 |6.4E-06 | 12 |
|
|
12| 0 |4.9E-06 | 13 |
|
|
13| 0 |4.2E-06 | 14 |
|
|
14| 0 |4.1E-06 | 15 |
|
|
15| 0 |4.1E-06 | 16 |
|
|
16| 0 |4.2E-06 | 17 |
|
|
17| 0 |3.4E-06 | 18 |
|
|
18| 0 |2.4E-06 | 19 |
|
|
19| 0 |1.7E-06 | 20 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.83E-07; ||Res||=1.68E-06
|
|
|
|
20| 0 |1.5E-06 | 21 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.86E-07; ||Res||=1.55E-06
|
|
|
|
21| 0 |1.2E-06 | 22 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.93E-07; ||Res||=1.21E-06
|
|
|
|
22| 1 |8.6E-07 | 23 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 22 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.177719
|
|
|
|
1 lowest LOWSPIN roots of symmetry B2g :
|
|
Root 1 Conv-d yes Tot Ene= -153.956009617 hartree (Ex Ene 4.8360 eV), U0^2=0.000000, U1^2=0.910863, U2^2=0.082799 ||Res||=8.6E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.9008 5( B3g ) A -> 11( B1g ) B
|
|
0.2082 5( B3g ) A -> 13( B1g ) B
|
|
-0.1734 5( B3g ) A -> 14( B1g ) B
|
|
0.1260 4( B2g ) A -> 0( Ag ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 65 ( 0.3912)
|
|
|
|
1 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3g IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.1E-01 | 1 |
|
|
1| 0 |1.9E-02 | 2 |
|
|
2| 0 |3.2E-03 | 3 |
|
|
3| 0 |9.8E-04 | 4 |
|
|
4| 0 |2.9E-04 | 5 |
|
|
5| 0 |1.1E-04 | 6 |
|
|
6| 0 |5.2E-05 | 7 |
|
|
7| 0 |3.2E-05 | 8 |
|
|
8| 0 |1.5E-05 | 9 |
|
|
9| 0 |9.7E-06 | 10 |
|
|
10| 0 |9.7E-06 | 11 |
|
|
11| 0 |1.2E-05 | 12 |
|
|
12| 0 |1.2E-05 | 13 |
|
|
13| 0 |1.3E-05 | 14 |
|
|
14| 0 |1.1E-05 | 15 |
|
|
15| 0 |7.8E-06 | 16 |
|
|
16| 0 |4.4E-06 | 17 |
|
|
17| 0 |2.6E-06 | 18 |
|
|
18| 0 |2.2E-06 | 19 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 4.42E-07; ||Res||=2.15E-06
|
|
|
|
19| 0 |1.7E-06 | 20 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.34E-07; ||Res||=1.73E-06
|
|
|
|
20| 1 |1.0E-06 | 21 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 20 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.141558
|
|
|
|
1 lowest LOWSPIN roots of symmetry B3g :
|
|
Root 1 Conv-d yes Tot Ene= -153.992170221 hartree (Ex Ene 3.8520 eV), U0^2=0.000000, U1^2=0.909206, U2^2=0.084379 ||Res||=1.0E-06
|
|
Right U1:
|
|
Value i -> a
|
|
0.9182 5( B3g ) A -> 0( Ag ) B
|
|
0.1916 5( B3g ) A -> 2( Ag ) B
|
|
0.1474 5( B3g ) A -> 3( Ag ) B
|
|
-0.0392 4( B2g ) A -> 11( B1g ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->120 ( 0.3860)
|
|
|
|
1 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Au IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.0E-01 | 1 |
|
|
1| 0 |2.0E-02 | 2 |
|
|
2| 0 |4.4E-03 | 3 |
|
|
3| 0 |2.1E-03 | 4 |
|
|
4| 0 |9.6E-04 | 5 |
|
|
5| 0 |4.8E-04 | 6 |
|
|
6| 0 |2.5E-04 | 7 |
|
|
7| 0 |1.6E-04 | 8 |
|
|
8| 0 |1.6E-04 | 9 |
|
|
9| 0 |2.6E-04 | 10 |
|
|
10| 0 |2.2E-04 | 11 |
|
|
11| 0 |1.3E-04 | 12 |
|
|
12| 0 |7.8E-05 | 13 |
|
|
13| 0 |5.5E-05 | 14 |
|
|
14| 0 |4.3E-05 | 15 |
|
|
15| 0 |3.9E-05 | 16 |
|
|
16| 0 |3.6E-05 | 17 |
|
|
17| 0 |3.1E-05 | 18 |
|
|
18| 0 |2.5E-05 | 19 |
|
|
19| 0 |1.8E-05 | 20 |
|
|
20| 0 |1.3E-05 | 21 |
|
|
21| 0 |1.1E-05 | 22 |
|
|
22| 0 |1.1E-05 | 23 |
|
|
23| 0 |6.6E-06 | 24 |
|
|
24| 0 |3.2E-06 | 25 |
|
|
25| 0 |1.4E-06 | 26 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.72E-07; ||Res||=1.39E-06
|
|
|
|
26| 1 |6.7E-07 | 27 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 26 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.140873
|
|
|
|
1 lowest LOWSPIN roots of symmetry Au :
|
|
Root 1 Conv-d yes Tot Ene= -153.992856023 hartree (Ex Ene 3.8333 eV), U0^2=0.000000, U1^2=0.881351, U2^2=0.110063 ||Res||=6.7E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.7954 5( B3g ) A -> 55( B3u ) B
|
|
0.3075 8( B2u ) A -> 24( B2g ) B
|
|
-0.2780 5( B3g ) A -> 58( B3u ) B
|
|
0.1668 5( B3g ) A -> 56( B3u ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->108 ( 0.3879)
|
|
|
|
1 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1u IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.0E-01 | 1 |
|
|
1| 0 |1.8E-02 | 2 |
|
|
2| 0 |3.1E-03 | 3 |
|
|
3| 0 |9.0E-04 | 4 |
|
|
4| 0 |2.2E-04 | 5 |
|
|
5| 0 |6.2E-05 | 6 |
|
|
6| 0 |2.1E-05 | 7 |
|
|
7| 0 |1.2E-05 | 8 |
|
|
8| 0 |7.7E-06 | 9 |
|
|
9| 0 |7.9E-06 | 10 |
|
|
10| 0 |1.1E-05 | 11 |
|
|
11| 0 |1.3E-05 | 12 |
|
|
12| 0 |1.0E-05 | 13 |
|
|
13| 0 |7.1E-06 | 14 |
|
|
14| 0 |6.3E-06 | 15 |
|
|
15| 0 |5.8E-06 | 16 |
|
|
16| 0 |4.1E-06 | 17 |
|
|
17| 0 |1.8E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.98E-07; ||Res||=1.84E-06
|
|
|
|
18| 1 |7.8E-07 | 19 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 18 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.150685
|
|
|
|
1 lowest LOWSPIN roots of symmetry B1u :
|
|
Root 1 Conv-d yes Tot Ene= -153.983043759 hartree (Ex Ene 4.1003 eV), U0^2=0.000000, U1^2=0.914756, U2^2=0.079097 ||Res||=7.8E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.9241 5( B3g ) A -> 43( B2u ) B
|
|
-0.1769 5( B3g ) A -> 45( B2u ) B
|
|
-0.1298 5( B3g ) A -> 46( B2u ) B
|
|
-0.0768 5( B3g ) A -> 44( B2u ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->104 ( 0.4412)
|
|
|
|
1 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2u IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.0E-01 | 1 |
|
|
1| 0 |1.6E-02 | 2 |
|
|
2| 0 |2.4E-03 | 3 |
|
|
3| 0 |6.1E-04 | 4 |
|
|
4| 0 |1.7E-04 | 5 |
|
|
5| 0 |8.4E-05 | 6 |
|
|
6| 0 |5.4E-05 | 7 |
|
|
7| 0 |5.2E-05 | 8 |
|
|
8| 0 |6.7E-05 | 9 |
|
|
9| 0 |1.2E-04 | 10 |
|
|
10| 0 |1.5E-04 | 11 |
|
|
11| 0 |1.1E-04 | 12 |
|
|
12| 0 |5.8E-05 | 13 |
|
|
13| 0 |3.2E-05 | 14 |
|
|
14| 0 |1.4E-05 | 15 |
|
|
15| 0 |4.1E-06 | 16 |
|
|
16| 0 |1.5E-06 | 17 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.92E-07; ||Res||=1.50E-06
|
|
|
|
17| 1 |8.7E-07 | 18 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 17 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.174522
|
|
|
|
1 lowest LOWSPIN roots of symmetry B2u :
|
|
Root 1 Conv-d yes Tot Ene= -153.959206277 hartree (Ex Ene 4.7490 eV), U0^2=0.000000, U1^2=0.869261, U2^2=0.121642 ||Res||=8.7E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.9146 5( B3g ) A -> 39( B1u ) B
|
|
0.0975 4( B2g ) A -> 35( Au ) B
|
|
0.0912 6( B1u ) A -> 30( B3g ) B
|
|
-0.0764 5( B3g ) A -> 40( B1u ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 99 ( 0.4743)
|
|
|
|
1 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3u IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |9.9E-02 | 1 |
|
|
1| 0 |2.5E-02 | 2 |
|
|
2| 0 |3.1E-02 | 3 |
|
|
3| 0 |2.6E-02 | 4 |
|
|
4| 0 |1.1E-02 | 5 |
|
|
5| 0 |9.8E-03 | 6 |
|
|
6| 0 |7.2E-03 | 7 |
|
|
7| 0 |2.3E-03 | 8 |
|
|
8| 0 |9.9E-04 | 9 |
|
|
9| 0 |4.1E-04 | 10 |
|
|
10| 0 |1.6E-04 | 11 |
|
|
11| 0 |4.4E-05 | 12 |
|
|
12| 0 |1.0E-05 | 13 |
|
|
13| 0 |3.3E-06 | 14 |
|
|
14| 0 |1.3E-06 | 15 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.27E-07; ||Res||=1.31E-06
|
|
|
|
15| 1 |4.7E-07 | 16 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 15 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.112164
|
|
|
|
1 lowest LOWSPIN roots of symmetry B3u :
|
|
Root 1 Conv-d yes Tot Ene= -154.021564995 hartree (Ex Ene 3.0521 eV), U0^2=0.000000, U1^2=0.504459, U2^2=0.467727 ||Res||=4.7E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.4454 5( B3g ) A -> 35( Au ) B
|
|
0.4319 6( B1u ) A -> 24( B2g ) B
|
|
0.2763 5( B3g ) A -> 34( Au ) B
|
|
0.1737 6( B1u ) A -> 25( B2g ) B
|
|
|
|
Right U2:
|
|
Value i j -> a b
|
|
0.3773 4( B2g ) A, 5( B3g ) A -> 32( Au ) A, 24( B2g ) B
|
|
-0.3266 5( B3g ) A, 4( B1u ) B -> 24( B2g ) B, 29( B3g ) B
|
|
-0.2426 5( B3g ) A, 4( B1u ) B -> 24( B2g ) B, 30( B3g ) B
|
|
-0.2400 4( B2g ) A, 5( B3g ) A -> 33( Au ) A, 24( B2g ) B
|
|
|
|
|
|
|
|
EOM(2,3) CPU 53097.70 s wall 264188.99 s
|
|
|
|
|
|
CCMAN JOB: ALL CPU 53123.77 s wall 264341.60 s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.709 -0.552 -0.721
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g
|
|
-0.343 -0.241 -0.565 -0.856 -0.467 -0.951 -0.568
|
|
1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
|
|
-- Virtual --
|
|
0.086 0.139 0.173 0.346 0.767 0.889 1.045 1.247
|
|
5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag
|
|
1.900 2.033 2.380 0.101 0.219 0.288 0.385 0.516
|
|
13 Ag 14 Ag 15 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g
|
|
0.783 1.095 1.158 1.492 1.878 2.967 3.300 3.393
|
|
8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g
|
|
0.157 0.892 1.765 2.313 0.168 0.925 1.830 2.611
|
|
2 B2g 3 B2g 4 B2g 5 B2g 2 B3g 3 B3g 4 B3g 5 B3g
|
|
0.137 0.243 0.966 2.562 2.753 0.128 0.887 1.526
|
|
1 Au 2 Au 3 Au 4 Au 5 Au 2 B1u 3 B1u 4 B1u
|
|
1.601 0.084 0.172 0.249 0.405 0.494 1.009 1.180
|
|
5 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u
|
|
1.285 1.535 2.194 2.816 3.079 0.082 0.165 0.247
|
|
11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u 5 B3u 6 B3u
|
|
0.318 0.423 0.893 1.084 1.223 1.430 2.321 2.711
|
|
7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u
|
|
2.886
|
|
15 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.696 -0.535 -0.694
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g
|
|
-0.378 -0.807 -0.455 -0.894 -0.558
|
|
1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
|
|
-- Virtual --
|
|
0.088 0.141 0.181 0.351 0.774 0.895 1.063 1.255
|
|
5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag
|
|
1.913 2.050 2.416 0.103 0.219 0.293 0.403 0.527
|
|
13 Ag 14 Ag 15 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g
|
|
0.819 1.103 1.172 1.500 1.894 3.000 3.308 3.402
|
|
8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g
|
|
0.047 0.187 0.955 1.825 2.360 0.095 0.225 0.995
|
|
1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 1 B3g 2 B3g 3 B3g
|
|
1.884 2.655 0.173 0.376 1.032 2.605 2.794 0.139
|
|
4 B3g 5 B3g 1 Au 2 Au 3 Au 4 Au 5 Au 2 B1u
|
|
0.945 1.582 1.670 0.086 0.173 0.259 0.425 0.506
|
|
3 B1u 4 B1u 5 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u
|
|
1.027 1.190 1.304 1.546 2.230 2.825 3.096 0.083
|
|
9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u
|
|
0.167 0.254 0.347 0.429 0.904 1.103 1.238 1.444
|
|
5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u
|
|
2.342 2.729 2.905
|
|
13 B3u 14 B3u 15 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.243205 0.550599
|
|
2 C -0.243205 0.550599
|
|
3 C -0.243205 0.550599
|
|
4 C -0.243205 0.550599
|
|
5 H 0.243205 -0.050599
|
|
6 H 0.243205 -0.050599
|
|
7 H 0.243205 -0.050599
|
|
8 H 0.243205 -0.050599
|
|
--------------------------------------------------------
|
|
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 -20.8207 XY -0.0000 YY -22.8336
|
|
XZ -0.0000 YZ 0.0000 ZZ -28.2679
|
|
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 -134.3734 XXXY -0.0000 XXYY -32.7026
|
|
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.7125 XYZZ 0.0000 YYZZ -31.4025
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SunJan3118:59:222021SunJan3118:59:222021\0\\#,ProcedureUnspecified,6-31+G*,\\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\\HF=-153.617984\\@
|
|
|
|
Total job time: 264343.18s(wall), 53124.86s(cpu)
|
|
Sun Jan 31 18:59:22 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
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