930 lines
40 KiB
Plaintext
930 lines
40 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_21675.0 /mnt/beegfs/tmpdir/qchem21675/ 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_21675.0 /mnt/beegfs/tmpdir/qchem21675/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Fri Mar 26 07:46:55 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem21675//
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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 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = 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 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-14 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.01E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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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 -155.1837102405 2.76e-02
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2 -153.6253389530 1.86e-03
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3 -153.6672710111 4.83e-04
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4 -153.6707407376 1.39e-04
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5 -153.6709495457 4.22e-05
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6 -153.6709880131 1.91e-05
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7 -153.6709992271 5.81e-06
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8 -153.6710003745 9.87e-07
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9 -153.6710004049 1.90e-07
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10 -153.6710004049 3.37e-08
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11 -153.6710004055 7.08e-09
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12 -153.6710004052 1.31e-09
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13 -153.6710004055 2.06e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 8.02s wall 8.00s
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<S^2> = 2.017345498
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SCF energy in the final basis set = -153.6710004055
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Total energy in the final basis set = -153.6710004055
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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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-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
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5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
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6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
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0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
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3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
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0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
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3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
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0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
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13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
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0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
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14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
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0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
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4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
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0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
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18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
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0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
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5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
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1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
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15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
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1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
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11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
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1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
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11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
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1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
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12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
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2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
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20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
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2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
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21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
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4.440
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32 Ag
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Beta MOs, Unrestricted
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-- Occupied --
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-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.690 -0.536 -0.507 -0.507 -0.385
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5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
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-- Virtual --
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0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
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6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
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0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
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5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
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0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
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2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
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0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
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8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
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0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
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3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
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0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
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11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
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0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
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17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
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0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
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5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
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1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
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6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
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1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
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10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
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1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
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17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
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1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
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8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
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2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
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20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
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2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
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14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
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3.681 3.681 4.449
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23 B3u 23 B2u 32 Ag
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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 -11.255 FCORE Ag 1Ag 1
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NA -11.255 FCORE B3u 1B3u 2
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NA -11.255 FCORE B2u 1B2u 3
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NA -11.254 FCORE Ag 2Ag 4
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0 -1.195 AOCC Ag 3Ag 5
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1 -0.718 AOCC Ag 4Ag 6
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2 -0.708 AOCC Ag 5Ag 7
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3 -0.554 AOCC B1g 1B1g 8
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4 -0.289 AOCC B2g 1B2g 9
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5 -0.289 AOCC B3g 1B3g 10
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6 -0.565 AOCC B1u 1B1u 11
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7 -0.899 AOCC B2u 2B2u 12
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8 -0.518 AOCC B2u 3B2u 13
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9 -0.899 AOCC B3u 2B3u 14
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10 -0.518 AOCC B3u 3B3u 15
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0 0.038 AVIRT Ag 6Ag 16
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1 0.058 AVIRT Ag 7Ag 17
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2 0.142 AVIRT Ag 8Ag 18
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3 0.160 AVIRT Ag 9Ag 19
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4 0.176 AVIRT Ag 10Ag 20
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5 0.319 AVIRT Ag 11Ag 21
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6 0.333 AVIRT Ag 12Ag 22
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7 0.370 AVIRT Ag 13Ag 23
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8 0.468 AVIRT Ag 14Ag 24
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9 0.528 AVIRT Ag 15Ag 25
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10 0.638 AVIRT Ag 16Ag 26
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11 0.663 AVIRT Ag 17Ag 27
|
|
12 0.704 AVIRT Ag 18Ag 28
|
|
13 0.846 AVIRT Ag 19Ag 29
|
|
14 1.108 AVIRT Ag 20Ag 30
|
|
15 1.193 AVIRT Ag 21Ag 31
|
|
16 1.290 AVIRT Ag 22Ag 32
|
|
17 1.303 AVIRT Ag 23Ag 33
|
|
18 1.571 AVIRT Ag 24Ag 34
|
|
19 1.719 AVIRT Ag 25Ag 35
|
|
20 1.730 AVIRT Ag 26Ag 36
|
|
21 2.225 AVIRT Ag 27Ag 37
|
|
22 2.297 AVIRT Ag 28Ag 38
|
|
23 2.636 AVIRT Ag 29Ag 39
|
|
24 2.775 AVIRT Ag 30Ag 40
|
|
25 3.452 AVIRT Ag 31Ag 41
|
|
26 4.440 AVIRT Ag 32Ag 42
|
|
27 0.124 AVIRT B1g 2B1g 43
|
|
28 0.192 AVIRT B1g 3B1g 44
|
|
29 0.423 AVIRT B1g 4B1g 45
|
|
30 0.433 AVIRT B1g 5B1g 46
|
|
31 0.642 AVIRT B1g 6B1g 47
|
|
32 0.724 AVIRT B1g 7B1g 48
|
|
33 1.034 AVIRT B1g 8B1g 49
|
|
34 1.352 AVIRT B1g 9B1g 50
|
|
35 1.640 AVIRT B1g 10B1g 51
|
|
36 1.722 AVIRT B1g 11B1g 52
|
|
37 2.134 AVIRT B1g 12B1g 53
|
|
38 2.386 AVIRT B1g 13B1g 54
|
|
39 3.031 AVIRT B1g 14B1g 55
|
|
40 0.144 AVIRT B2g 2B2g 56
|
|
41 0.453 AVIRT B2g 3B2g 57
|
|
42 0.623 AVIRT B2g 4B2g 58
|
|
43 0.848 AVIRT B2g 5B2g 59
|
|
44 1.052 AVIRT B2g 6B2g 60
|
|
45 1.725 AVIRT B2g 7B2g 61
|
|
46 1.875 AVIRT B2g 8B2g 62
|
|
47 2.323 AVIRT B2g 9B2g 63
|
|
48 0.144 AVIRT B3g 2B3g 64
|
|
49 0.453 AVIRT B3g 3B3g 65
|
|
50 0.623 AVIRT B3g 4B3g 66
|
|
51 0.848 AVIRT B3g 5B3g 67
|
|
52 1.052 AVIRT B3g 6B3g 68
|
|
53 1.725 AVIRT B3g 7B3g 69
|
|
54 1.875 AVIRT B3g 8B3g 70
|
|
55 2.323 AVIRT B3g 9B3g 71
|
|
56 0.473 AVIRT Au 1Au 72
|
|
57 0.841 AVIRT Au 2Au 73
|
|
58 1.416 AVIRT Au 3Au 74
|
|
59 2.259 AVIRT Au 4Au 75
|
|
60 0.116 AVIRT B1u 2B1u 76
|
|
61 0.134 AVIRT B1u 3B1u 77
|
|
62 0.214 AVIRT B1u 4B1u 78
|
|
63 0.385 AVIRT B1u 5B1u 79
|
|
64 0.518 AVIRT B1u 6B1u 80
|
|
65 0.690 AVIRT B1u 7B1u 81
|
|
66 0.828 AVIRT B1u 8B1u 82
|
|
67 0.886 AVIRT B1u 9B1u 83
|
|
68 1.379 AVIRT B1u 10B1u 84
|
|
69 1.466 AVIRT B1u 11B1u 85
|
|
70 1.921 AVIRT B1u 12B1u 86
|
|
71 2.029 AVIRT B1u 13B1u 87
|
|
72 2.712 AVIRT B1u 14B1u 88
|
|
73 0.043 AVIRT B2u 4B2u 89
|
|
74 0.132 AVIRT B2u 5B2u 90
|
|
75 0.168 AVIRT B2u 6B2u 91
|
|
76 0.255 AVIRT B2u 7B2u 92
|
|
77 0.332 AVIRT B2u 8B2u 93
|
|
78 0.420 AVIRT B2u 9B2u 94
|
|
79 0.556 AVIRT B2u 10B2u 95
|
|
80 0.583 AVIRT B2u 11B2u 96
|
|
81 0.661 AVIRT B2u 12B2u 97
|
|
82 0.768 AVIRT B2u 13B2u 98
|
|
83 1.033 AVIRT B2u 14B2u 99
|
|
84 1.104 AVIRT B2u 15B2u 100
|
|
85 1.507 AVIRT B2u 16B2u 101
|
|
86 1.631 AVIRT B2u 17B2u 102
|
|
87 1.851 AVIRT B2u 18B2u 103
|
|
88 2.046 AVIRT B2u 19B2u 104
|
|
89 2.282 AVIRT B2u 20B2u 105
|
|
90 2.749 AVIRT B2u 21B2u 106
|
|
91 2.823 AVIRT B2u 22B2u 107
|
|
92 3.669 AVIRT B2u 23B2u 108
|
|
93 0.043 AVIRT B3u 4B3u 109
|
|
94 0.132 AVIRT B3u 5B3u 110
|
|
95 0.168 AVIRT B3u 6B3u 111
|
|
96 0.255 AVIRT B3u 7B3u 112
|
|
97 0.332 AVIRT B3u 8B3u 113
|
|
98 0.420 AVIRT B3u 9B3u 114
|
|
99 0.556 AVIRT B3u 10B3u 115
|
|
100 0.583 AVIRT B3u 11B3u 116
|
|
101 0.661 AVIRT B3u 12B3u 117
|
|
102 0.768 AVIRT B3u 13B3u 118
|
|
103 1.033 AVIRT B3u 14B3u 119
|
|
104 1.104 AVIRT B3u 15B3u 120
|
|
105 1.507 AVIRT B3u 16B3u 121
|
|
106 1.631 AVIRT B3u 17B3u 122
|
|
107 1.851 AVIRT B3u 18B3u 123
|
|
108 2.046 AVIRT B3u 19B3u 124
|
|
109 2.282 AVIRT B3u 20B3u 125
|
|
110 2.749 AVIRT B3u 21B3u 126
|
|
111 2.823 AVIRT B3u 22B3u 127
|
|
112 3.669 AVIRT B3u 23B3u 128
|
|
|
|
Beta orbitals:
|
|
Number Energy Type Symmetry ANLMAN number Total number:
|
|
NA -11.244 FCORE Ag 1Ag 1
|
|
NA -11.243 FCORE B3u 1B3u 2
|
|
NA -11.243 FCORE B2u 1B2u 3
|
|
NA -11.243 FCORE Ag 2Ag 4
|
|
0 -1.148 AOCC Ag 3Ag 5
|
|
1 -0.695 AOCC Ag 4Ag 6
|
|
2 -0.690 AOCC Ag 5Ag 7
|
|
3 -0.536 AOCC B1g 1B1g 8
|
|
4 -0.385 AOCC B1u 1B1u 9
|
|
5 -0.845 AOCC B2u 2B2u 10
|
|
6 -0.507 AOCC B2u 3B2u 11
|
|
7 -0.845 AOCC B3u 2B3u 12
|
|
8 -0.507 AOCC B3u 3B3u 13
|
|
|
|
0 0.038 AVIRT Ag 6Ag 14
|
|
1 0.058 AVIRT Ag 7Ag 15
|
|
2 0.145 AVIRT Ag 8Ag 16
|
|
3 0.162 AVIRT Ag 9Ag 17
|
|
4 0.180 AVIRT Ag 10Ag 18
|
|
5 0.325 AVIRT Ag 11Ag 19
|
|
6 0.336 AVIRT Ag 12Ag 20
|
|
7 0.383 AVIRT Ag 13Ag 21
|
|
8 0.481 AVIRT Ag 14Ag 22
|
|
9 0.533 AVIRT Ag 15Ag 23
|
|
10 0.640 AVIRT Ag 16Ag 24
|
|
11 0.694 AVIRT Ag 17Ag 25
|
|
12 0.709 AVIRT Ag 18Ag 26
|
|
13 0.854 AVIRT Ag 19Ag 27
|
|
14 1.131 AVIRT Ag 20Ag 28
|
|
15 1.205 AVIRT Ag 21Ag 29
|
|
16 1.294 AVIRT Ag 22Ag 30
|
|
17 1.308 AVIRT Ag 23Ag 31
|
|
18 1.584 AVIRT Ag 24Ag 32
|
|
19 1.731 AVIRT Ag 25Ag 33
|
|
20 1.740 AVIRT Ag 26Ag 34
|
|
21 2.252 AVIRT Ag 27Ag 35
|
|
22 2.317 AVIRT Ag 28Ag 36
|
|
23 2.639 AVIRT Ag 29Ag 37
|
|
24 2.777 AVIRT Ag 30Ag 38
|
|
25 3.463 AVIRT Ag 31Ag 39
|
|
26 4.449 AVIRT Ag 32Ag 40
|
|
27 0.125 AVIRT B1g 2B1g 41
|
|
28 0.192 AVIRT B1g 3B1g 42
|
|
29 0.424 AVIRT B1g 4B1g 43
|
|
30 0.436 AVIRT B1g 5B1g 44
|
|
31 0.650 AVIRT B1g 6B1g 45
|
|
32 0.727 AVIRT B1g 7B1g 46
|
|
33 1.039 AVIRT B1g 8B1g 47
|
|
34 1.368 AVIRT B1g 9B1g 48
|
|
35 1.643 AVIRT B1g 10B1g 49
|
|
36 1.731 AVIRT B1g 11B1g 50
|
|
37 2.134 AVIRT B1g 12B1g 51
|
|
38 2.391 AVIRT B1g 13B1g 52
|
|
39 3.036 AVIRT B1g 14B1g 53
|
|
40 0.075 AVIRT B2g 1B2g 54
|
|
41 0.180 AVIRT B2g 2B2g 55
|
|
42 0.465 AVIRT B2g 3B2g 56
|
|
43 0.651 AVIRT B2g 4B2g 57
|
|
44 0.875 AVIRT B2g 5B2g 58
|
|
45 1.094 AVIRT B2g 6B2g 59
|
|
46 1.755 AVIRT B2g 7B2g 60
|
|
47 1.907 AVIRT B2g 8B2g 61
|
|
48 2.343 AVIRT B2g 9B2g 62
|
|
49 0.075 AVIRT B3g 1B3g 63
|
|
50 0.180 AVIRT B3g 2B3g 64
|
|
51 0.465 AVIRT B3g 3B3g 65
|
|
52 0.651 AVIRT B3g 4B3g 66
|
|
53 0.875 AVIRT B3g 5B3g 67
|
|
54 1.094 AVIRT B3g 6B3g 68
|
|
55 1.755 AVIRT B3g 7B3g 69
|
|
56 1.907 AVIRT B3g 8B3g 70
|
|
57 2.343 AVIRT B3g 9B3g 71
|
|
58 0.509 AVIRT Au 1Au 72
|
|
59 0.848 AVIRT Au 2Au 73
|
|
60 1.467 AVIRT Au 3Au 74
|
|
61 2.296 AVIRT Au 4Au 75
|
|
62 0.124 AVIRT B1u 2B1u 76
|
|
63 0.159 AVIRT B1u 3B1u 77
|
|
64 0.333 AVIRT B1u 4B1u 78
|
|
65 0.397 AVIRT B1u 5B1u 79
|
|
66 0.553 AVIRT B1u 6B1u 80
|
|
67 0.707 AVIRT B1u 7B1u 81
|
|
68 0.882 AVIRT B1u 8B1u 82
|
|
69 0.927 AVIRT B1u 9B1u 83
|
|
70 1.404 AVIRT B1u 10B1u 84
|
|
71 1.493 AVIRT B1u 11B1u 85
|
|
72 1.942 AVIRT B1u 12B1u 86
|
|
73 2.041 AVIRT B1u 13B1u 87
|
|
74 2.734 AVIRT B1u 14B1u 88
|
|
75 0.044 AVIRT B2u 4B2u 89
|
|
76 0.134 AVIRT B2u 5B2u 90
|
|
77 0.169 AVIRT B2u 6B2u 91
|
|
78 0.261 AVIRT B2u 7B2u 92
|
|
79 0.346 AVIRT B2u 8B2u 93
|
|
80 0.424 AVIRT B2u 9B2u 94
|
|
81 0.566 AVIRT B2u 10B2u 95
|
|
82 0.598 AVIRT B2u 11B2u 96
|
|
83 0.675 AVIRT B2u 12B2u 97
|
|
84 0.775 AVIRT B2u 13B2u 98
|
|
85 1.039 AVIRT B2u 14B2u 99
|
|
86 1.111 AVIRT B2u 15B2u 100
|
|
87 1.512 AVIRT B2u 16B2u 101
|
|
88 1.647 AVIRT B2u 17B2u 102
|
|
89 1.876 AVIRT B2u 18B2u 103
|
|
90 2.051 AVIRT B2u 19B2u 104
|
|
91 2.287 AVIRT B2u 20B2u 105
|
|
92 2.754 AVIRT B2u 21B2u 106
|
|
93 2.836 AVIRT B2u 22B2u 107
|
|
94 3.681 AVIRT B2u 23B2u 108
|
|
95 0.044 AVIRT B3u 4B3u 109
|
|
96 0.134 AVIRT B3u 5B3u 110
|
|
97 0.169 AVIRT B3u 6B3u 111
|
|
98 0.261 AVIRT B3u 7B3u 112
|
|
99 0.346 AVIRT B3u 8B3u 113
|
|
100 0.424 AVIRT B3u 9B3u 114
|
|
101 0.566 AVIRT B3u 10B3u 115
|
|
102 0.598 AVIRT B3u 11B3u 116
|
|
103 0.675 AVIRT B3u 12B3u 117
|
|
104 0.775 AVIRT B3u 13B3u 118
|
|
105 1.039 AVIRT B3u 14B3u 119
|
|
106 1.111 AVIRT B3u 15B3u 120
|
|
107 1.512 AVIRT B3u 16B3u 121
|
|
108 1.647 AVIRT B3u 17B3u 122
|
|
109 1.876 AVIRT B3u 18B3u 123
|
|
110 2.051 AVIRT B3u 19B3u 124
|
|
111 2.287 AVIRT B3u 20B3u 125
|
|
112 2.754 AVIRT B3u 21B3u 126
|
|
113 2.836 AVIRT B3u 22B3u 127
|
|
114 3.681 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 = 32 14 9 9 4 14 23 23
|
|
DOCC = 3 1 0 0 0 1 2 2
|
|
SOCC = 0 0 1 1 0 0 0 0
|
|
|
|
FDOCC = 2 0 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 = 27 13 8 8 4 13 20 20
|
|
BAVIRT = 27 13 9 9 4 13 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 Ag 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 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
|
|
B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g
|
|
B3g Au Au Au Au B1u B1u B1u B1u B1u
|
|
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u
|
|
ORBSYM BETA = Ag B3u B2u Ag Ag Ag Ag B1g B1u B2u
|
|
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
|
|
Ag 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 B1g B1g
|
|
B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g
|
|
B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g
|
|
B3g Au Au Au Au B1u B1u B1u B1u B1u
|
|
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u
|
|
|
|
|
|
BASIS ORBS = 128 MOL ORBS = 128
|
|
NAUXBASIS = 0
|
|
FROZEN OCC = 4 FROZEN VIR = 0
|
|
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
|
|
|
|
BLOCKING PARAMETERS:
|
|
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
|
|
NUM AVIRT BLOCKS= 11 NUM RVIRT BLOCKS= 0
|
|
|
|
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 14 13 13 8 8 4 13 10 10 10 10 14 13 13 9 9 4 13 10 10 10 10
|
|
|
|
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u
|
|
|
|
EHF = -153.671000403 EMP2 = -154.187009334
|
|
|
|
Beginning CC iterations
|
|
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
|
|
1| CC|-| -154.201801064|1.5E-02|1.4E-01|
|
|
2| CC|-| -154.215829891|1.4E-02|5.3E-02|
|
|
3| CC|-| -154.217845065|2.0E-03|2.3E-02|
|
|
4| CC|+| -154.219670082|1.8E-03|9.5E-03|
|
|
5| CC|+| -154.220084306|4.1E-04|2.7E-03|
|
|
6| CC|+| -154.220095144|1.1E-05|7.1E-04|
|
|
7| CC|+| -154.220091402|3.7E-06|2.4E-04|
|
|
8| CC|+| -154.220092093|6.9E-07|6.5E-05|
|
|
9| CC|+| -154.220092363|2.7E-07|2.5E-05|
|
|
10| CC|+| -154.220092508|1.5E-07|9.5E-06|
|
|
11| CC|+| -154.220092564|5.6E-08|2.3E-06|
|
|
12| CC|+| -154.220092573|9.2E-09|8.5E-07|
|
|
13| CC|+| -154.220092567|6.2E-09|3.4E-07|
|
|
14| CC|+| -154.220092562|4.6E-09|1.3E-07|
|
|
15| CC|+| -154.220092560|2.6E-09|5.3E-08|
|
|
16| CC|+| -154.220092559|1.2E-09|2.0E-08|
|
|
17| CC|+| -154.220092558|3.6E-10|6.6E-09|
|
|
CC calculation converged, 17 iterations
|
|
|
|
|
|
Largest T amplitudes
|
|
Largest singles amplitudes:
|
|
Value i -> a
|
|
0.0343 4( B1u ) B -> 68( B1u ) B
|
|
-0.0237 4( B1u ) B -> 62( B1u ) B
|
|
0.0109 5( B3g ) A -> 52( B3g ) A
|
|
0.0109 4( B2g ) A -> 44( B2g ) A
|
|
0.0093 2( Ag ) B -> 11( Ag ) B
|
|
|
|
Largest doubles amplitudes:
|
|
Value i j -> a b
|
|
-0.0591 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 49( B3g ) B
|
|
0.0591 4( B2g ) A, 4( B1u ) B -> 62( B1u ) A, 40( B2g ) B
|
|
0.0541 5( B3g ) A, 4( B1u ) B -> 61( B1u ) A, 49( B3g ) B
|
|
-0.0541 4( B2g ) A, 4( B1u ) B -> 61( B1u ) A, 40( B2g ) B
|
|
0.0439 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 50( B3g ) B
|
|
|
|
EHF = -153.671000403
|
|
EMP2 = -154.187009334
|
|
Correlation Energy = -0.549092155
|
|
CCSD Total Energy = -154.220092558
|
|
|
|
|
|
CCSD or (V)OO-CCD job: CPU 97.48 s wall 286.61 s
|
|
DOING EOM-SF-CC(2,3) CALCULATIONS
|
|
Doubles diagonal is not filtered.
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->162 ( 0.4466)
|
|
State 2: 4 ->153 ( 0.4466)
|
|
|
|
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 |3.9E-02 | 4 |
|
|
2| 0 |9.5E-03 | 6 |
|
|
3| 0 |1.9E-03 | 8 |
|
|
4| 0 |3.4E-04 | 10 |
|
|
5| 0 |9.7E-05 | 12 |
|
|
6| 0 |2.4E-05 | 14 |
|
|
7| 0 |4.8E-06 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.26E-07; ||Res||=3.59E-06
|
|
|
|
8| 1 |8.9E-07 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.44E-07; ||Res||=1.16E-06
|
|
|
|
9| 2 |4.3E-07 | 19 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 -0.015716
|
|
1 -0.010394
|
|
|
|
2 lowest LOWSPIN roots of symmetry Ag :
|
|
Root 1 Conv-d yes Tot Ene= -154.235808062 hartree (Ex Ene -0.4276 eV), U0^2=0.000000, U1^2=0.938815, U2^2=0.056496 ||Res||=2.3E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.5807 5( B3g ) A -> 49( B3g ) B
|
|
0.5807 4( B2g ) A -> 40( B2g ) B
|
|
0.3354 5( B3g ) A -> 50( B3g ) B
|
|
0.3354 4( B2g ) A -> 41( B2g ) B
|
|
|
|
Root 2 Conv-d yes Tot Ene= -154.230486901 hartree (Ex Ene -0.2828 eV), U0^2=0.000000, U1^2=0.921664, U2^2=0.074389 ||Res||=6.3E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.5832 5( B3g ) A -> 49( B3g ) B
|
|
-0.5832 4( B2g ) A -> 40( B2g ) B
|
|
0.3325 5( B3g ) A -> 50( B3g ) B
|
|
-0.3325 4( B2g ) A -> 41( B2g ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->153 ( 0.4466)
|
|
State 2: 4 ->162 ( 0.4466)
|
|
|
|
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 |1.8E-01 | 2 |
|
|
1| 0 |4.4E-02 | 4 |
|
|
2| 0 |1.2E-02 | 6 |
|
|
3| 0 |3.0E-03 | 8 |
|
|
4| 0 |5.4E-04 | 10 |
|
|
5| 0 |1.5E-04 | 12 |
|
|
6| 0 |3.7E-05 | 14 | |