941 lines
41 KiB
Plaintext
941 lines
41 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp
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qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/
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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 Feb 4 07:35:04 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem44949//
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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 = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,0,0,0,0,0,0]
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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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Requested basis set is aug-cc-pVDZ
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There are 56 shells and 128 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 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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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 -155.1272444610 2.75e-02
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2 -153.5858978649 1.86e-03
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3 -153.6286839895 4.87e-04
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4 -153.6322968740 1.29e-04
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5 -153.6324879919 4.28e-05
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6 -153.6325264875 1.94e-05
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7 -153.6325378061 6.36e-06
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8 -153.6325391742 1.13e-06
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9 -153.6325392120 2.55e-07
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10 -153.6325392146 6.10e-08
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11 -153.6325392181 1.46e-08
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12 -153.6325392170 2.62e-09
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13 -153.6325392180 4.72e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 5.94s wall 6.00s
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<S^2> = 2.017753801
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SCF energy in the final basis set = -153.6325392180
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Total energy in the final basis set = -153.6325392180
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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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-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
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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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0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
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0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
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5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
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0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
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5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
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0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
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7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
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0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
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11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
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0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
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9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
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0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
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11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
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0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
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5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
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1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
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14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
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1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
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8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
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1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
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7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
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1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
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7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
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2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
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8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
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2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
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21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
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4.434
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23 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.693 -0.556 -0.534 -0.453 -0.382
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2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
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-- Virtual --
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0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
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5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
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0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
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5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
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0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
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8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
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0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
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6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
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0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
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3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
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0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
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10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
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0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
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5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
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0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
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5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
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1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
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6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
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1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
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6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
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1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
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17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
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1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
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18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
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2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
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20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
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2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
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9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
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3.601 3.663 4.444
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23 B3u 23 B2u 23 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 -11.261 FCORE Ag 1Ag 1
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NA -11.260 FCORE B3u 1B3u 2
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NA -11.259 FCORE B2u 1B2u 3
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NA -11.259 FCORE B1g 1B1g 4
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0 -1.192 AOCC Ag 2Ag 5
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1 -0.708 AOCC Ag 3Ag 6
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2 -0.552 AOCC Ag 4Ag 7
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3 -0.720 AOCC B1g 2B1g 8
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4 -0.343 AOCC B2g 1B2g 9
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5 -0.240 AOCC B3g 1B3g 10
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6 -0.564 AOCC B1u 1B1u 11
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7 -0.855 AOCC B2u 2B2u 12
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8 -0.465 AOCC B2u 3B2u 13
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9 -0.951 AOCC B3u 2B3u 14
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10 -0.566 AOCC B3u 3B3u 15
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0 0.037 AVIRT Ag 5Ag 16
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1 0.123 AVIRT Ag 6Ag 17
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2 0.142 AVIRT Ag 7Ag 18
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3 0.177 AVIRT Ag 8Ag 19
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4 0.319 AVIRT Ag 9Ag 20
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5 0.421 AVIRT Ag 10Ag 21
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6 0.468 AVIRT Ag 11Ag 22
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|
7 0.527 AVIRT Ag 12Ag 23
|
|
8 0.637 AVIRT Ag 13Ag 24
|
|
9 0.726 AVIRT Ag 14Ag 25
|
|
10 1.182 AVIRT Ag 15Ag 26
|
|
11 1.285 AVIRT Ag 16Ag 27
|
|
12 1.351 AVIRT Ag 17Ag 28
|
|
13 1.579 AVIRT Ag 18Ag 29
|
|
14 1.622 AVIRT Ag 19Ag 30
|
|
15 1.731 AVIRT Ag 20Ag 31
|
|
16 2.179 AVIRT Ag 21Ag 32
|
|
17 2.481 AVIRT Ag 22Ag 33
|
|
18 2.771 AVIRT Ag 23Ag 34
|
|
19 0.058 AVIRT B1g 3B1g 35
|
|
20 0.159 AVIRT B1g 4B1g 36
|
|
21 0.192 AVIRT B1g 5B1g 37
|
|
22 0.332 AVIRT B1g 6B1g 38
|
|
23 0.361 AVIRT B1g 7B1g 39
|
|
24 0.431 AVIRT B1g 8B1g 40
|
|
25 0.603 AVIRT B1g 9B1g 41
|
|
26 0.691 AVIRT B1g 10B1g 42
|
|
27 0.704 AVIRT B1g 11B1g 43
|
|
28 0.843 AVIRT B1g 12B1g 44
|
|
29 0.999 AVIRT B1g 13B1g 45
|
|
30 1.141 AVIRT B1g 14B1g 46
|
|
31 1.296 AVIRT B1g 15B1g 47
|
|
32 1.676 AVIRT B1g 16B1g 48
|
|
33 1.788 AVIRT B1g 17B1g 49
|
|
34 2.116 AVIRT B1g 18B1g 50
|
|
35 2.239 AVIRT B1g 19B1g 51
|
|
36 2.635 AVIRT B1g 20B1g 52
|
|
37 3.013 AVIRT B1g 21B1g 53
|
|
38 3.454 AVIRT B1g 22B1g 54
|
|
39 4.434 AVIRT B1g 23B1g 55
|
|
40 0.140 AVIRT B2g 2B2g 56
|
|
41 0.448 AVIRT B2g 3B2g 57
|
|
42 0.619 AVIRT B2g 4B2g 58
|
|
43 0.829 AVIRT B2g 5B2g 59
|
|
44 1.051 AVIRT B2g 6B2g 60
|
|
45 1.699 AVIRT B2g 7B2g 61
|
|
46 1.827 AVIRT B2g 8B2g 62
|
|
47 2.264 AVIRT B2g 9B2g 63
|
|
48 0.148 AVIRT B3g 2B3g 64
|
|
49 0.454 AVIRT B3g 3B3g 65
|
|
50 0.623 AVIRT B3g 4B3g 66
|
|
51 0.862 AVIRT B3g 5B3g 67
|
|
52 1.045 AVIRT B3g 6B3g 68
|
|
53 1.753 AVIRT B3g 7B3g 69
|
|
54 1.905 AVIRT B3g 8B3g 70
|
|
55 2.373 AVIRT B3g 9B3g 71
|
|
56 0.132 AVIRT Au 1Au 72
|
|
57 0.213 AVIRT Au 2Au 73
|
|
58 0.517 AVIRT Au 3Au 74
|
|
59 0.835 AVIRT Au 4Au 75
|
|
60 0.888 AVIRT Au 5Au 76
|
|
61 1.372 AVIRT Au 6Au 77
|
|
62 1.919 AVIRT Au 7Au 78
|
|
63 2.246 AVIRT Au 8Au 79
|
|
64 2.700 AVIRT Au 9Au 80
|
|
65 0.116 AVIRT B1u 2B1u 81
|
|
66 0.383 AVIRT B1u 3B1u 82
|
|
67 0.471 AVIRT B1u 4B1u 83
|
|
68 0.689 AVIRT B1u 5B1u 84
|
|
69 0.820 AVIRT B1u 6B1u 85
|
|
70 1.419 AVIRT B1u 7B1u 86
|
|
71 1.476 AVIRT B1u 8B1u 87
|
|
72 2.034 AVIRT B1u 9B1u 88
|
|
73 0.043 AVIRT B2u 4B2u 89
|
|
74 0.132 AVIRT B2u 5B2u 90
|
|
75 0.168 AVIRT B2u 6B2u 91
|
|
76 0.265 AVIRT B2u 7B2u 92
|
|
77 0.356 AVIRT B2u 8B2u 93
|
|
78 0.428 AVIRT B2u 9B2u 94
|
|
79 0.577 AVIRT B2u 10B2u 95
|
|
80 0.603 AVIRT B2u 11B2u 96
|
|
81 0.691 AVIRT B2u 12B2u 97
|
|
82 0.769 AVIRT B2u 13B2u 98
|
|
83 1.049 AVIRT B2u 14B2u 99
|
|
84 1.113 AVIRT B2u 15B2u 100
|
|
85 1.517 AVIRT B2u 16B2u 101
|
|
86 1.653 AVIRT B2u 17B2u 102
|
|
87 1.846 AVIRT B2u 18B2u 103
|
|
88 2.137 AVIRT B2u 19B2u 104
|
|
89 2.346 AVIRT B2u 20B2u 105
|
|
90 2.726 AVIRT B2u 21B2u 106
|
|
91 2.755 AVIRT B2u 22B2u 107
|
|
92 3.653 AVIRT B2u 23B2u 108
|
|
93 0.043 AVIRT B3u 4B3u 109
|
|
94 0.131 AVIRT B3u 5B3u 110
|
|
95 0.167 AVIRT B3u 6B3u 111
|
|
96 0.245 AVIRT B3u 7B3u 112
|
|
97 0.285 AVIRT B3u 8B3u 113
|
|
98 0.411 AVIRT B3u 9B3u 114
|
|
99 0.514 AVIRT B3u 10B3u 115
|
|
100 0.573 AVIRT B3u 11B3u 116
|
|
101 0.636 AVIRT B3u 12B3u 117
|
|
102 0.762 AVIRT B3u 13B3u 118
|
|
103 0.968 AVIRT B3u 14B3u 119
|
|
104 1.153 AVIRT B3u 15B3u 120
|
|
105 1.502 AVIRT B3u 16B3u 121
|
|
106 1.598 AVIRT B3u 17B3u 122
|
|
107 1.822 AVIRT B3u 18B3u 123
|
|
108 1.962 AVIRT B3u 19B3u 124
|
|
109 2.202 AVIRT B3u 20B3u 125
|
|
110 2.732 AVIRT B3u 21B3u 126
|
|
111 2.885 AVIRT B3u 22B3u 127
|
|
112 3.587 AVIRT B3u 23B3u 128
|
|
|
|
Beta orbitals:
|
|
Number Energy Type Symmetry ANLMAN number Total number:
|
|
NA -11.249 FCORE Ag 1Ag 1
|
|
NA -11.249 FCORE B3u 1B3u 2
|
|
NA -11.248 FCORE B2u 1B2u 3
|
|
NA -11.248 FCORE B1g 1B1g 4
|
|
0 -1.144 AOCC Ag 2Ag 5
|
|
1 -0.695 AOCC Ag 3Ag 6
|
|
2 -0.534 AOCC Ag 4Ag 7
|
|
3 -0.693 AOCC B1g 2B1g 8
|
|
4 -0.382 AOCC B1u 1B1u 9
|
|
5 -0.807 AOCC B2u 2B2u 10
|
|
6 -0.453 AOCC B2u 3B2u 11
|
|
7 -0.893 AOCC B3u 2B3u 12
|
|
8 -0.556 AOCC B3u 3B3u 13
|
|
|
|
0 0.038 AVIRT Ag 5Ag 14
|
|
1 0.124 AVIRT Ag 6Ag 15
|
|
2 0.145 AVIRT Ag 7Ag 16
|
|
3 0.180 AVIRT Ag 8Ag 17
|
|
4 0.324 AVIRT Ag 9Ag 18
|
|
5 0.422 AVIRT Ag 10Ag 19
|
|
6 0.480 AVIRT Ag 11Ag 20
|
|
7 0.533 AVIRT Ag 12Ag 21
|
|
8 0.639 AVIRT Ag 13Ag 22
|
|
9 0.728 AVIRT Ag 14Ag 23
|
|
10 1.194 AVIRT Ag 15Ag 24
|
|
11 1.290 AVIRT Ag 16Ag 25
|
|
12 1.365 AVIRT Ag 17Ag 26
|
|
13 1.592 AVIRT Ag 18Ag 27
|
|
14 1.629 AVIRT Ag 19Ag 28
|
|
15 1.749 AVIRT Ag 20Ag 29
|
|
16 2.191 AVIRT Ag 21Ag 30
|
|
17 2.494 AVIRT Ag 22Ag 31
|
|
18 2.774 AVIRT Ag 23Ag 32
|
|
19 0.058 AVIRT B1g 3B1g 33
|
|
20 0.161 AVIRT B1g 4B1g 34
|
|
21 0.192 AVIRT B1g 5B1g 35
|
|
22 0.336 AVIRT B1g 6B1g 36
|
|
23 0.375 AVIRT B1g 7B1g 37
|
|
24 0.434 AVIRT B1g 8B1g 38
|
|
25 0.616 AVIRT B1g 9B1g 39
|
|
26 0.707 AVIRT B1g 10B1g 40
|
|
27 0.715 AVIRT B1g 11B1g 41
|
|
28 0.851 AVIRT B1g 12B1g 42
|
|
29 1.007 AVIRT B1g 13B1g 43
|
|
30 1.160 AVIRT B1g 14B1g 44
|
|
31 1.301 AVIRT B1g 15B1g 45
|
|
32 1.679 AVIRT B1g 16B1g 46
|
|
33 1.794 AVIRT B1g 17B1g 47
|
|
34 2.120 AVIRT B1g 18B1g 48
|
|
35 2.262 AVIRT B1g 19B1g 49
|
|
36 2.639 AVIRT B1g 20B1g 50
|
|
37 3.018 AVIRT B1g 21B1g 51
|
|
38 3.465 AVIRT B1g 22B1g 52
|
|
39 4.444 AVIRT B1g 23B1g 53
|
|
40 0.047 AVIRT B2g 1B2g 54
|
|
41 0.164 AVIRT B2g 2B2g 55
|
|
42 0.461 AVIRT B2g 3B2g 56
|
|
43 0.645 AVIRT B2g 4B2g 57
|
|
44 0.857 AVIRT B2g 5B2g 58
|
|
45 1.090 AVIRT B2g 6B2g 59
|
|
46 1.731 AVIRT B2g 7B2g 60
|
|
47 1.863 AVIRT B2g 8B2g 61
|
|
48 2.284 AVIRT B2g 9B2g 62
|
|
49 0.092 AVIRT B3g 1B3g 63
|
|
50 0.199 AVIRT B3g 2B3g 64
|
|
51 0.466 AVIRT B3g 3B3g 65
|
|
52 0.655 AVIRT B3g 4B3g 66
|
|
53 0.887 AVIRT B3g 5B3g 67
|
|
54 1.091 AVIRT B3g 6B3g 68
|
|
55 1.781 AVIRT B3g 7B3g 69
|
|
56 1.935 AVIRT B3g 8B3g 70
|
|
57 2.394 AVIRT B3g 9B3g 71
|
|
58 0.158 AVIRT Au 1Au 72
|
|
59 0.330 AVIRT Au 2Au 73
|
|
60 0.551 AVIRT Au 3Au 74
|
|
61 0.844 AVIRT Au 4Au 75
|
|
62 0.927 AVIRT Au 5Au 76
|
|
63 1.397 AVIRT Au 6Au 77
|
|
64 1.940 AVIRT Au 7Au 78
|
|
65 2.283 AVIRT Au 8Au 79
|
|
66 2.722 AVIRT Au 9Au 80
|
|
67 0.124 AVIRT B1u 2B1u 81
|
|
68 0.394 AVIRT B1u 3B1u 82
|
|
69 0.508 AVIRT B1u 4B1u 83
|
|
70 0.705 AVIRT B1u 5B1u 84
|
|
71 0.875 AVIRT B1u 6B1u 85
|
|
72 1.462 AVIRT B1u 7B1u 86
|
|
73 1.510 AVIRT B1u 8B1u 87
|
|
74 2.046 AVIRT B1u 9B1u 88
|
|
75 0.044 AVIRT B2u 4B2u 89
|
|
76 0.134 AVIRT B2u 5B2u 90
|
|
77 0.169 AVIRT B2u 6B2u 91
|
|
78 0.272 AVIRT B2u 7B2u 92
|
|
79 0.367 AVIRT B2u 8B2u 93
|
|
80 0.431 AVIRT B2u 9B2u 94
|
|
81 0.581 AVIRT B2u 10B2u 95
|
|
82 0.626 AVIRT B2u 11B2u 96
|
|
83 0.703 AVIRT B2u 12B2u 97
|
|
84 0.777 AVIRT B2u 13B2u 98
|
|
85 1.056 AVIRT B2u 14B2u 99
|
|
86 1.122 AVIRT B2u 15B2u 100
|
|
87 1.521 AVIRT B2u 16B2u 101
|
|
88 1.668 AVIRT B2u 17B2u 102
|
|
89 1.872 AVIRT B2u 18B2u 103
|
|
90 2.143 AVIRT B2u 19B2u 104
|
|
91 2.351 AVIRT B2u 20B2u 105
|
|
92 2.738 AVIRT B2u 21B2u 106
|
|
93 2.762 AVIRT B2u 22B2u 107
|
|
94 3.663 AVIRT B2u 23B2u 108
|
|
95 0.044 AVIRT B3u 4B3u 109
|
|
96 0.133 AVIRT B3u 5B3u 110
|
|
97 0.169 AVIRT B3u 6B3u 111
|
|
98 0.250 AVIRT B3u 7B3u 112
|
|
99 0.303 AVIRT B3u 8B3u 113
|
|
100 0.415 AVIRT B3u 9B3u 114
|
|
101 0.526 AVIRT B3u 10B3u 115
|
|
102 0.580 AVIRT B3u 11B3u 116
|
|
103 0.651 AVIRT B3u 12B3u 117
|
|
104 0.768 AVIRT B3u 13B3u 118
|
|
105 0.972 AVIRT B3u 14B3u 119
|
|
106 1.161 AVIRT B3u 15B3u 120
|
|
107 1.509 AVIRT B3u 16B3u 121
|
|
108 1.615 AVIRT B3u 17B3u 122
|
|
109 1.849 AVIRT B3u 18B3u 123
|
|
110 1.965 AVIRT B3u 19B3u 124
|
|
111 2.208 AVIRT B3u 20B3u 125
|
|
112 2.738 AVIRT B3u 21B3u 126
|
|
113 2.898 AVIRT B3u 22B3u 127
|
|
114 3.601 AVIRT B3u 23B3u 128
|
|
|
|
EOM_SF_STATES = 2 2 0 0 0 0 0 0
|
|
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=128
|
|
|
|
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
|
|
ORBSPI = 23 23 9 9 9 9 23 23
|
|
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 = 19 21 8 8 9 8 20 20
|
|
BAVIRT = 19 21 9 9 9 8 20 20
|
|
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 Ag Ag Ag Ag
|
|
Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g
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B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
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B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g
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B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g
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B3g Au Au Au Au Au Au Au Au Au
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B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
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B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
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B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
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B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
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B3u B3u B3u B3u B3u B3u B3u B3u
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ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u
|
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B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
|
|
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
|
|
Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g
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B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
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B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g
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B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g
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B3g Au Au Au Au Au Au Au Au Au
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|
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
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B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
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B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
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B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
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B3u B3u B3u B3u B3u B3u B3u B3u
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|
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BASIS ORBS = 128 MOL ORBS = 128
|
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NAUXBASIS = 0
|
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FROZEN OCC = 4 FROZEN VIR = 0
|
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CORR ORBS = 124 CORR SP ORBS = 248
|
|
NUM ALP ELEC = 15 NUM BET ELEC = 13
|
|
NUM ALP EXPL = 11 NUM BET EXPL = 9
|
|
NUM SO OCC = 20 NUM SO VIR = 228
|
|
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
|
|
ORBS PER BLCK = 16 RESTRICTED_REF = 0
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|
|
|
BLOCKING PARAMETERS:
|
|
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
|
|
NUM AVIRT BLOCKS= 12 NUM RVIRT BLOCKS= 0
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|
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ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 10 9 11 10 8 8 9 8 10 10 10 10 10 9 11 10 9 9 9 8 10 10 10 10
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BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u
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EHF = -153.632539215 EMP2 = -154.153013042
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|
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Beginning CC iterations
|
|
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
|
|
1| CC|-| -154.165675044|1.3E-02|1.5E-01|
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2| CC|-| -154.180701232|1.5E-02|5.7E-02|
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3| CC|-| -154.182550102|1.8E-03|2.5E-02|
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4| CC|+| -154.184468785|1.9E-03|1.1E-02|
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5| CC|+| -154.184994241|5.3E-04|3.3E-03|
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6| CC|+| -154.185009883|1.6E-05|9.3E-04|
|
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7| CC|+| -154.185006578|3.3E-06|3.6E-04|
|
|
8| CC|+| -154.185008023|1.4E-06|1.0E-04|
|
|
9| CC|+| -154.185008462|4.4E-07|4.0E-05|
|
|
10| CC|+| -154.185008722|2.6E-07|1.5E-05|
|
|
11| CC|+| -154.185008787|6.5E-08|3.8E-06|
|
|
12| CC|+| -154.185008804|1.7E-08|1.4E-06|
|
|
13| CC|+| -154.185008790|1.4E-08|5.8E-07|
|
|
14| CC|+| -154.185008783|7.1E-09|2.3E-07|
|
|
15| CC|+| -154.185008778|4.8E-09|9.6E-08|
|
|
16| CC|+| -154.185008776|2.0E-09|3.8E-08|
|
|
17| CC|+| -154.185008775|6.5E-10|1.4E-08|
|
|
18| CC|+| -154.185008775|6.9E-11|6.0E-09|
|
|
CC calculation converged, 18 iterations
|
|
|
|
|
|
Largest T amplitudes
|
|
Largest singles amplitudes:
|
|
Value i -> a
|
|
0.0353 4( B1u ) B -> 71( B1u ) B
|
|
-0.0251 4( B1u ) B -> 67( B1u ) B
|
|
-0.0139 5( B3g ) A -> 52( B3g ) A
|
|
-0.0123 5( B3g ) A -> 50( B3g ) A
|
|
0.0091 2( Ag ) B -> 5( Ag ) B
|
|
|
|
Largest doubles amplitudes:
|
|
Value i j -> a b
|
|
0.0759 5( B3g ) A, 4( B1u ) B -> 57( Au ) A, 40( B2g ) B
|
|
-0.0744 5( B3g ) A, 4( B1u ) B -> 56( Au ) A, 40( B2g ) B
|
|
0.0451 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 50( B3g ) B
|
|
-0.0436 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 49( B3g ) B
|
|
-0.0419 4( B2g ) A, 4( B1u ) B -> 56( Au ) A, 50( B3g ) B
|
|
|
|
EHF = -153.632539215
|
|
EMP2 = -154.153013042
|
|
Correlation Energy = -0.552469560
|
|
CCSD Total Energy = -154.185008775
|
|
|
|
|
|
CCSD or (V)OO-CCD job: CPU 103.11 s wall 221.81 s
|
|
DOING EOM-SF-CC(2,3) CALCULATIONS
|
|
Doubles diagonal is not filtered.
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->162 ( 0.4116)
|
|
State 2: 4 ->153 ( 0.4783)
|
|
|
|
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 |3.8E-02 | 4 |
|
|
2| 0 |1.0E-02 | 6 |
|
|
3| 0 |2.2E-03 | 8 |
|
|
4| 0 |4.0E-04 | 10 |
|
|
5| 0 |1.1E-04 | 12 |
|
|
6| 0 |3.2E-05 | 14 |
|
|
7| 0 |9.6E-06 | 16 |
|
|
8| 0 |2.7E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.83E-07; ||Res||=1.45E-06
|
|
|
|
9| 1 |7.3E-07 | 20 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 1.53E-07; ||Res||=1.11E-06
|
|
|
|
10| 2 |3.1E-07 | 21 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 10 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 -0.010936
|
|
1 0.051247
|
|
|
|
2 lowest LOWSPIN roots of symmetry Ag :
|
|
Root 1 Conv-d yes Tot Ene= -154.195944302 hartree (Ex Ene -0.2976 eV), U0^2=0.000000, U1^2=0.916985, U2^2=0.078742 ||Res||=3.2E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.6266 4( B2g ) A -> 40( B2g ) B
|
|
-0.5346 5( B3g ) A -> 49( B3g ) B
|
|
0.3985 5( B3g ) A -> 50( B3g ) B
|
|
-0.2446 4( B2g ) A -> 41( B2g ) B
|
|
|
|
Root 2 Conv-d yes Tot Ene= -154.133761404 hartree (Ex Ene 1.3945 eV), U0^2=0.000000, U1^2=0.907869, U2^2=0.086024 ||Res||=3.0E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.6303 4( B2g ) A -> 40( B2g ) B
|
|
0.5734 5( B3g ) A -> 49( B3g ) B
|
|
-0.3519 5( B3g ) A -> 50( B3g ) B
|
|
-0.2175 4( B2g ) A -> 41( B2g ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->153 ( 0.3818)
|
|
State 2: 5 ->154 ( 0.4807)
|
|
|
|
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 |4.1E-03 | 6 |
|
|
3| 0 |5.0E-03 | 8 |
|
|
4| 0 |3.7E-02 | 10 |
|
|
5| 0 |7.8E-03 | 12 |
|
|
6| 0 |2.0E-03 | 14 |
|
|
7| 0 |7.9E-04 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.34E-07; ||Res||=2.18E-06
|
|
|
|
8| 1 |3.0E-04 | 18 |
|
|
9| 1 |8.8E-05 | 19 |
|
|
10| 1 |2.6E-05 | 20 |
|
|
11| 1 |9.5E-06 | 21 |
|
|
12| 1 |4.1E-06 | 22 |
|
|
13| 1 |1.7E-06 | 23 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.78E-07; ||Res||=3.10E-06
|