1300 lines
60 KiB
Plaintext
1300 lines
60 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_eom_sf_cc2_3_avtz.inp
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qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp_42552.0 /mnt/beegfs/tmpdir/qchem42552/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_cc2_3_avtz.inp_42552.0 /mnt/beegfs/tmpdir/qchem42552/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Tue Feb 9 08:50:02 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem42552//
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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-pVTZ
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SCF_CONVERGENCE = 9
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MAX_SCF_CYCLES = 100
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MEM_TOTAL = 4000
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MEM_STATIC = 1000
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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-pVTZ
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There are 92 shells and 276 basis functions
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Total memory of 4000 MB is distributed as follows:
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MEM_STATIC is set to 1000 MB
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QALLOC/CCMAN JOB total memory use is 3000 MB
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Warning: actual memory use might exceed 4000 MB
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Total QAlloc Memory Limit 4000 MB
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Mega-Array Size 978 MB
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MEM_STATIC part 1000 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 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.19E-06
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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 -155.1267750153 1.28e-02
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2 -153.6210268397 8.97e-04
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3 -153.6647929651 2.42e-04
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4 -153.6686567544 7.39e-05
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5 -153.6689149539 2.10e-05
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6 -153.6689563651 9.43e-06
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7 -153.6689682239 3.47e-06
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8 -153.6689701404 7.04e-07
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9 -153.6689701644 1.56e-07
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10 -153.6689702063 3.82e-08
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11 -153.6689701968 1.00e-08
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12 -153.6689701725 4.72e-09
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13 -153.6689701938 1.61e-09
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14 -153.6689701890 1.29e-09
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15 -153.6689702119 1.07e-09
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16 -153.6689702022 1.89e-09
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17 -153.6689702427 3.64e-09
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18 -153.6689701608 2.23e-09
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19 -153.6689702116 2.57e-09
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20 -153.6689701478 3.33e-09
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21 -153.6689701725 1.51e-09
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22 -153.6689702107 2.28e-09
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23 -153.6689701240 5.44e-09
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24 -153.6689702110 1.15e-09
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25 -153.6689701588 3.53e-09
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26 -153.6689701616 1.35e-09
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27 -153.6689701708 1.97e-09
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28 -153.6689701451 1.75e-09
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29 -153.6689701684 3.43e-09
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30 -153.6689702127 1.49e-09
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31 -153.6689701452 3.83e-09
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32 -153.6689702140 1.99e-09
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33 -153.6689702031 1.92e-09
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34 -153.6689702475 2.78e-09
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35 -153.6689701544 3.06e-09
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36 -153.6689701823 1.31e-09
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37 -153.6689701929 1.09e-09
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38 -153.6689702412 4.69e-09
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39 -153.6689702048 8.69e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 267.85s wall 268.00s
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<S^2> = 2.019209590
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SCF energy in the final basis set = -153.6689702048
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Total energy in the final basis set = -153.6689702048
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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 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
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0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
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2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
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0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
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5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
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0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
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8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
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0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
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4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
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0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
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11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
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0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
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5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
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0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
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5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
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0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
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15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
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0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
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8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
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0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
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19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
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1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
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17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
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1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
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18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
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1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
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21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
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1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
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9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
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1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
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11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
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1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
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12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
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1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
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13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
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2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
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26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
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2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
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27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
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2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
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30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
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3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
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33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
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3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
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32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
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3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
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33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
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3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
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34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
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4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
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36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
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4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
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35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
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4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
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36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
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4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
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38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
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5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
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39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
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5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
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|
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.705 14.797 17.069 17.531 17.566
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.692 -0.556 -0.535 -0.452 -0.382
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
|
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
|
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
|
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
|
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
|
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
|
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
|
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
|
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
|
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
|
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
|
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
|
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
|
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
|
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
|
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
|
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
|
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
|
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
|
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
|
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
|
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
|
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
|
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
|
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
|
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
|
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
|
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
|
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
|
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
|
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
|
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
|
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
|
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
|
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
|
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
|
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
|
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
|
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
|
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
|
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
|
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
|
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
|
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
|
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
|
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
|
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
Setting symmetry... Orbitals will be reordered.
|
|
No MO reordering is requested
|
|
|
|
The orbitals are ordered and numbered as follows:
|
|
Alpha orbitals:
|
|
Number Energy Type Symmetry ANLMAN number Total number:
|
|
NA -11.255 FCORE Ag 1Ag 1
|
|
NA -11.254 FCORE B3u 1B3u 2
|
|
NA -11.253 FCORE B2u 1B2u 3
|
|
NA -11.252 FCORE B1g 1B1g 4
|
|
0 -1.188 AOCC Ag 2Ag 5
|
|
1 -0.707 AOCC Ag 3Ag 6
|
|
2 -0.551 AOCC Ag 4Ag 7
|
|
3 -0.719 AOCC B1g 2B1g 8
|
|
4 -0.344 AOCC B2g 1B2g 9
|
|
5 -0.241 AOCC B3g 1B3g 10
|
|
6 -0.565 AOCC B1u 1B1u 11
|
|
7 -0.854 AOCC B2u 2B2u 12
|
|
8 -0.464 AOCC B2u 3B2u 13
|
|
9 -0.949 AOCC B3u 2B3u 14
|
|
10 -0.566 AOCC B3u 3B3u 15
|
|
|
|
0 0.031 AVIRT Ag 5Ag 16
|
|
1 0.101 AVIRT Ag 6Ag 17
|
|
2 0.117 AVIRT Ag 7Ag 18
|
|
3 0.141 AVIRT Ag 8Ag 19
|
|
4 0.263 AVIRT Ag 9Ag 20
|
|
5 0.299 AVIRT Ag 10Ag 21
|
|
6 0.339 AVIRT Ag 11Ag 22
|
|
7 0.393 AVIRT Ag 12Ag 23
|
|
8 0.453 AVIRT Ag 13Ag 24
|
|
9 0.487 AVIRT Ag 14Ag 25
|
|
10 0.701 AVIRT Ag 15Ag 26
|
|
11 0.722 AVIRT Ag 16Ag 27
|
|
12 0.804 AVIRT Ag 17Ag 28
|
|
13 0.940 AVIRT Ag 18Ag 29
|
|
14 0.984 AVIRT Ag 19Ag 30
|
|
15 1.021 AVIRT Ag 20Ag 31
|
|
16 1.111 AVIRT Ag 21Ag 32
|
|
17 1.146 AVIRT Ag 22Ag 33
|
|
18 1.412 AVIRT Ag 23Ag 34
|
|
19 1.424 AVIRT Ag 24Ag 35
|
|
20 1.538 AVIRT Ag 25Ag 36
|
|
21 1.729 AVIRT Ag 26Ag 37
|
|
22 1.847 AVIRT Ag 27Ag 38
|
|
23 2.058 AVIRT Ag 28Ag 39
|
|
24 2.192 AVIRT Ag 29Ag 40
|
|
25 2.626 AVIRT Ag 30Ag 41
|
|
26 2.984 AVIRT Ag 31Ag 42
|
|
27 3.117 AVIRT Ag 32Ag 43
|
|
28 3.203 AVIRT Ag 33Ag 44
|
|
29 3.352 AVIRT Ag 34Ag 45
|
|
30 3.509 AVIRT Ag 35Ag 46
|
|
31 3.571 AVIRT Ag 36Ag 47
|
|
32 3.775 AVIRT Ag 37Ag 48
|
|
33 3.918 AVIRT Ag 38Ag 49
|
|
34 4.072 AVIRT Ag 39Ag 50
|
|
35 4.185 AVIRT Ag 40Ag 51
|
|
36 4.805 AVIRT Ag 41Ag 52
|
|
37 5.020 AVIRT Ag 42Ag 53
|
|
38 5.388 AVIRT Ag 43Ag 54
|
|
39 5.741 AVIRT Ag 44Ag 55
|
|
40 6.045 AVIRT Ag 45Ag 56
|
|
41 14.797 AVIRT Ag 46Ag 57
|
|
42 0.048 AVIRT B1g 3B1g 58
|
|
43 0.130 AVIRT B1g 4B1g 59
|
|
44 0.164 AVIRT B1g 5B1g 60
|
|
45 0.272 AVIRT B1g 6B1g 61
|
|
46 0.306 AVIRT B1g 7B1g 62
|
|
47 0.369 AVIRT B1g 8B1g 63
|
|
48 0.484 AVIRT B1g 9B1g 64
|
|
49 0.537 AVIRT B1g 10B1g 65
|
|
50 0.570 AVIRT B1g 11B1g 66
|
|
51 0.600 AVIRT B1g 12B1g 67
|
|
52 0.649 AVIRT B1g 13B1g 68
|
|
53 0.731 AVIRT B1g 14B1g 69
|
|
54 0.921 AVIRT B1g 15B1g 70
|
|
55 0.991 AVIRT B1g 16B1g 71
|
|
56 1.056 AVIRT B1g 17B1g 72
|
|
57 1.178 AVIRT B1g 18B1g 73
|
|
58 1.285 AVIRT B1g 19B1g 74
|
|
59 1.337 AVIRT B1g 20B1g 75
|
|
60 1.382 AVIRT B1g 21B1g 76
|
|
61 1.680 AVIRT B1g 22B1g 77
|
|
62 1.849 AVIRT B1g 23B1g 78
|
|
63 1.916 AVIRT B1g 24B1g 79
|
|
64 1.985 AVIRT B1g 25B1g 80
|
|
65 2.101 AVIRT B1g 26B1g 81
|
|
66 2.377 AVIRT B1g 27B1g 82
|
|
67 2.415 AVIRT B1g 28B1g 83
|
|
68 2.819 AVIRT B1g 29B1g 84
|
|
69 2.997 AVIRT B1g 30B1g 85
|
|
70 3.537 AVIRT B1g 31B1g 86
|
|
71 3.736 AVIRT B1g 32B1g 87
|
|
72 3.882 AVIRT B1g 33B1g 88
|
|
73 4.087 AVIRT B1g 34B1g 89
|
|
74 4.192 AVIRT B1g 35B1g 90
|
|
75 4.457 AVIRT B1g 36B1g 91
|
|
76 4.577 AVIRT B1g 37B1g 92
|
|
77 4.681 AVIRT B1g 38B1g 93
|
|
78 5.072 AVIRT B1g 39B1g 94
|
|
79 5.256 AVIRT B1g 40B1g 95
|
|
80 5.687 AVIRT B1g 41B1g 96
|
|
81 5.765 AVIRT B1g 42B1g 97
|
|
82 6.398 AVIRT B1g 43B1g 98
|
|
83 6.979 AVIRT B1g 44B1g 99
|
|
84 7.705 AVIRT B1g 45B1g 100
|
|
85 17.531 AVIRT B1g 46B1g 101
|
|
86 0.114 AVIRT B2g 2B2g 102
|
|
87 0.327 AVIRT B2g 3B2g 103
|
|
88 0.397 AVIRT B2g 4B2g 104
|
|
89 0.579 AVIRT B2g 5B2g 105
|
|
90 0.748 AVIRT B2g 6B2g 106
|
|
91 0.937 AVIRT B2g 7B2g 107
|
|
92 1.024 AVIRT B2g 8B2g 108
|
|
93 1.223 AVIRT B2g 9B2g 109
|
|
94 1.253 AVIRT B2g 10B2g 110
|
|
95 1.616 AVIRT B2g 11B2g 111
|
|
96 1.813 AVIRT B2g 12B2g 112
|
|
97 1.965 AVIRT B2g 13B2g 113
|
|
98 2.153 AVIRT B2g 14B2g 114
|
|
99 3.078 AVIRT B2g 15B2g 115
|
|
100 3.430 AVIRT B2g 16B2g 116
|
|
101 3.627 AVIRT B2g 17B2g 117
|
|
102 3.688 AVIRT B2g 18B2g 118
|
|
103 3.844 AVIRT B2g 19B2g 119
|
|
104 4.111 AVIRT B2g 20B2g 120
|
|
105 4.619 AVIRT B2g 21B2g 121
|
|
106 4.908 AVIRT B2g 22B2g 122
|
|
107 5.485 AVIRT B2g 23B2g 123
|
|
108 0.117 AVIRT B3g 2B3g 124
|
|
109 0.334 AVIRT B3g 3B3g 125
|
|
110 0.390 AVIRT B3g 4B3g 126
|
|
111 0.593 AVIRT B3g 5B3g 127
|
|
112 0.770 AVIRT B3g 6B3g 128
|
|
113 0.930 AVIRT B3g 7B3g 129
|
|
114 1.034 AVIRT B3g 8B3g 130
|
|
115 1.231 AVIRT B3g 9B3g 131
|
|
116 1.257 AVIRT B3g 10B3g 132
|
|
117 1.616 AVIRT B3g 11B3g 133
|
|
118 1.874 AVIRT B3g 12B3g 134
|
|
119 1.973 AVIRT B3g 13B3g 135
|
|
120 2.226 AVIRT B3g 14B3g 136
|
|
121 3.183 AVIRT B3g 15B3g 137
|
|
122 3.523 AVIRT B3g 16B3g 138
|
|
123 3.542 AVIRT B3g 17B3g 139
|
|
124 3.782 AVIRT B3g 18B3g 140
|
|
125 4.053 AVIRT B3g 19B3g 141
|
|
126 4.199 AVIRT B3g 20B3g 142
|
|
127 4.899 AVIRT B3g 21B3g 143
|
|
128 5.052 AVIRT B3g 22B3g 144
|
|
129 5.530 AVIRT B3g 23B3g 145
|
|
130 0.120 AVIRT Au 1Au 146
|
|
131 0.182 AVIRT Au 2Au 147
|
|
132 0.402 AVIRT Au 3Au 148
|
|
133 0.489 AVIRT Au 4Au 149
|
|
134 0.552 AVIRT Au 5Au 150
|
|
135 0.853 AVIRT Au 6Au 151
|
|
136 1.132 AVIRT Au 7Au 152
|
|
137 1.191 AVIRT Au 8Au 153
|
|
138 1.439 AVIRT Au 9Au 154
|
|
139 1.527 AVIRT Au 10Au 155
|
|
140 1.785 AVIRT Au 11Au 156
|
|
141 2.074 AVIRT Au 12Au 157
|
|
142 2.334 AVIRT Au 13Au 158
|
|
143 2.380 AVIRT Au 14Au 159
|
|
144 3.253 AVIRT Au 15Au 160
|
|
145 3.907 AVIRT Au 16Au 161
|
|
146 3.944 AVIRT Au 17Au 162
|
|
147 4.329 AVIRT Au 18Au 163
|
|
148 4.368 AVIRT Au 19Au 164
|
|
149 4.629 AVIRT Au 20Au 165
|
|
150 5.027 AVIRT Au 21Au 166
|
|
151 5.191 AVIRT Au 22Au 167
|
|
152 6.188 AVIRT Au 23Au 168
|
|
153 0.095 AVIRT B1u 2B1u 169
|
|
154 0.279 AVIRT B1u 3B1u 170
|
|
155 0.347 AVIRT B1u 4B1u 171
|
|
156 0.506 AVIRT B1u 5B1u 172
|
|
157 0.556 AVIRT B1u 6B1u 173
|
|
158 0.885 AVIRT B1u 7B1u 174
|
|
159 0.901 AVIRT B1u 8B1u 175
|
|
160 1.034 AVIRT B1u 9B1u 176
|
|
161 1.108 AVIRT B1u 10B1u 177
|
|
162 1.353 AVIRT B1u 11B1u 178
|
|
163 1.571 AVIRT B1u 12B1u 179
|
|
164 1.698 AVIRT B1u 13B1u 180
|
|
165 1.904 AVIRT B1u 14B1u 181
|
|
166 2.753 AVIRT B1u 15B1u 182
|
|
167 3.142 AVIRT B1u 16B1u 183
|
|
168 3.189 AVIRT B1u 17B1u 184
|
|
169 3.297 AVIRT B1u 18B1u 185
|
|
170 3.504 AVIRT B1u 19B1u 186
|
|
171 3.644 AVIRT B1u 20B1u 187
|
|
172 4.309 AVIRT B1u 21B1u 188
|
|
173 4.840 AVIRT B1u 22B1u 189
|
|
174 5.077 AVIRT B1u 23B1u 190
|
|
175 0.036 AVIRT B2u 4B2u 191
|
|
176 0.110 AVIRT B2u 5B2u 192
|
|
177 0.141 AVIRT B2u 6B2u 193
|
|
178 0.219 AVIRT B2u 7B2u 194
|
|
179 0.280 AVIRT B2u 8B2u 195
|
|
180 0.341 AVIRT B2u 9B2u 196
|
|
181 0.421 AVIRT B2u 10B2u 197
|
|
182 0.485 AVIRT B2u 11B2u 198
|
|
183 0.500 AVIRT B2u 12B2u 199
|
|
184 0.532 AVIRT B2u 13B2u 200
|
|
185 0.727 AVIRT B2u 14B2u 201
|
|
186 0.743 AVIRT B2u 15B2u 202
|
|
187 0.927 AVIRT B2u 16B2u 203
|
|
188 0.950 AVIRT B2u 17B2u 204
|
|
189 1.052 AVIRT B2u 18B2u 205
|
|
190 1.113 AVIRT B2u 19B2u 206
|
|
191 1.173 AVIRT B2u 20B2u 207
|
|
192 1.276 AVIRT B2u 21B2u 208
|
|
193 1.465 AVIRT B2u 22B2u 209
|
|
194 1.492 AVIRT B2u 23B2u 210
|
|
195 1.744 AVIRT B2u 24B2u 211
|
|
196 1.814 AVIRT B2u 25B2u 212
|
|
197 1.996 AVIRT B2u 26B2u 213
|
|
198 2.085 AVIRT B2u 27B2u 214
|
|
199 2.281 AVIRT B2u 28B2u 215
|
|
200 2.362 AVIRT B2u 29B2u 216
|
|
201 2.744 AVIRT B2u 30B2u 217
|
|
202 3.320 AVIRT B2u 31B2u 218
|
|
203 3.473 AVIRT B2u 32B2u 219
|
|
204 3.608 AVIRT B2u 33B2u 220
|
|
205 3.794 AVIRT B2u 34B2u 221
|
|
206 3.992 AVIRT B2u 35B2u 222
|
|
207 4.073 AVIRT B2u 36B2u 223
|
|
208 4.287 AVIRT B2u 37B2u 224
|
|
209 4.362 AVIRT B2u 38B2u 225
|
|
210 4.562 AVIRT B2u 39B2u 226
|
|
211 4.636 AVIRT B2u 40B2u 227
|
|
212 5.143 AVIRT B2u 41B2u 228
|
|
213 5.702 AVIRT B2u 42B2u 229
|
|
214 5.835 AVIRT B2u 43B2u 230
|
|
215 6.394 AVIRT B2u 44B2u 231
|
|
216 6.957 AVIRT B2u 45B2u 232
|
|
217 17.566 AVIRT B2u 46B2u 233
|
|
218 0.036 AVIRT B3u 4B3u 234
|
|
219 0.110 AVIRT B3u 5B3u 235
|
|
220 0.139 AVIRT B3u 6B3u 236
|
|
221 0.207 AVIRT B3u 7B3u 237
|
|
222 0.245 AVIRT B3u 8B3u 238
|
|
223 0.330 AVIRT B3u 9B3u 239
|
|
224 0.399 AVIRT B3u 10B3u 240
|
|
225 0.439 AVIRT B3u 11B3u 241
|
|
226 0.467 AVIRT B3u 12B3u 242
|
|
227 0.515 AVIRT B3u 13B3u 243
|
|
228 0.651 AVIRT B3u 14B3u 244
|
|
229 0.752 AVIRT B3u 15B3u 245
|
|
230 0.840 AVIRT B3u 16B3u 246
|
|
231 0.940 AVIRT B3u 17B3u 247
|
|
232 1.051 AVIRT B3u 18B3u 248
|
|
233 1.109 AVIRT B3u 19B3u 249
|
|
234 1.189 AVIRT B3u 20B3u 250
|
|
235 1.257 AVIRT B3u 21B3u 251
|
|
236 1.413 AVIRT B3u 22B3u 252
|
|
237 1.550 AVIRT B3u 23B3u 253
|
|
238 1.704 AVIRT B3u 24B3u 254
|
|
239 1.803 AVIRT B3u 25B3u 255
|
|
240 1.951 AVIRT B3u 26B3u 256
|
|
241 2.055 AVIRT B3u 27B3u 257
|
|
242 2.243 AVIRT B3u 28B3u 258
|
|
243 2.448 AVIRT B3u 29B3u 259
|
|
244 2.966 AVIRT B3u 30B3u 260
|
|
245 3.223 AVIRT B3u 31B3u 261
|
|
246 3.320 AVIRT B3u 32B3u 262
|
|
247 3.571 AVIRT B3u 33B3u 263
|
|
248 3.788 AVIRT B3u 34B3u 264
|
|
249 3.879 AVIRT B3u 35B3u 265
|
|
250 4.044 AVIRT B3u 36B3u 266
|
|
251 4.178 AVIRT B3u 37B3u 267
|
|
252 4.208 AVIRT B3u 38B3u 268
|
|
253 4.498 AVIRT B3u 39B3u 269
|
|
254 4.620 AVIRT B3u 40B3u 270
|
|
255 5.133 AVIRT B3u 41B3u 271
|
|
256 5.494 AVIRT B3u 42B3u 272
|
|
257 6.099 AVIRT B3u 43B3u 273
|
|
258 6.115 AVIRT B3u 44B3u 274
|
|
259 6.765 AVIRT B3u 45B3u 275
|
|
260 17.069 AVIRT B3u 46B3u 276
|
|
|
|
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 -11.242 FCORE B1g 1B1g 4
|
|
0 -1.140 AOCC Ag 2Ag 5
|
|
1 -0.695 AOCC Ag 3Ag 6
|
|
2 -0.535 AOCC Ag 4Ag 7
|
|
3 -0.692 AOCC B1g 2B1g 8
|
|
4 -0.382 AOCC B1u 1B1u 9
|
|
5 -0.805 AOCC B2u 2B2u 10
|
|
6 -0.452 AOCC B2u 3B2u 11
|
|
7 -0.891 AOCC B3u 2B3u 12
|
|
8 -0.556 AOCC B3u 3B3u 13
|
|
|
|
0 0.031 AVIRT Ag 5Ag 14
|
|
1 0.102 AVIRT Ag 6Ag 15
|
|
2 0.119 AVIRT Ag 7Ag 16
|
|
3 0.143 AVIRT Ag 8Ag 17
|
|
4 0.268 AVIRT Ag 9Ag 18
|
|
5 0.300 AVIRT Ag 10Ag 19
|
|
6 0.345 AVIRT Ag 11Ag 20
|
|
7 0.397 AVIRT Ag 12Ag 21
|
|
8 0.454 AVIRT Ag 13Ag 22
|
|
9 0.489 AVIRT Ag 14Ag 23
|
|
10 0.702 AVIRT Ag 15Ag 24
|
|
11 0.725 AVIRT Ag 16Ag 25
|
|
12 0.814 AVIRT Ag 17Ag 26
|
|
13 0.949 AVIRT Ag 18Ag 27
|
|
14 0.990 AVIRT Ag 19Ag 28
|
|
15 1.029 AVIRT Ag 20Ag 29
|
|
16 1.118 AVIRT Ag 21Ag 30
|
|
17 1.151 AVIRT Ag 22Ag 31
|
|
18 1.419 AVIRT Ag 23Ag 32
|
|
19 1.432 AVIRT Ag 24Ag 33
|
|
20 1.544 AVIRT Ag 25Ag 34
|
|
21 1.738 AVIRT Ag 26Ag 35
|
|
22 1.851 AVIRT Ag 27Ag 36
|
|
23 2.068 AVIRT Ag 28Ag 37
|
|
24 2.200 AVIRT Ag 29Ag 38
|
|
25 2.646 AVIRT Ag 30Ag 39
|
|
26 2.991 AVIRT Ag 31Ag 40
|
|
27 3.130 AVIRT Ag 32Ag 41
|
|
28 3.216 AVIRT Ag 33Ag 42
|
|
29 3.364 AVIRT Ag 34Ag 43
|
|
30 3.513 AVIRT Ag 35Ag 44
|
|
31 3.577 AVIRT Ag 36Ag 45
|
|
32 3.783 AVIRT Ag 37Ag 46
|
|
33 3.927 AVIRT Ag 38Ag 47
|
|
34 4.077 AVIRT Ag 39Ag 48
|
|
35 4.191 AVIRT Ag 40Ag 49
|
|
36 4.810 AVIRT Ag 41Ag 50
|
|
37 5.022 AVIRT Ag 42Ag 51
|
|
38 5.392 AVIRT Ag 43Ag 52
|
|
39 5.743 AVIRT Ag 44Ag 53
|
|
40 6.047 AVIRT Ag 45Ag 54
|
|
41 14.806 AVIRT Ag 46Ag 55
|
|
42 0.048 AVIRT B1g 3B1g 56
|
|
43 0.132 AVIRT B1g 4B1g 57
|
|
44 0.164 AVIRT B1g 5B1g 58
|
|
45 0.276 AVIRT B1g 6B1g 59
|
|
46 0.310 AVIRT B1g 7B1g 60
|
|
47 0.371 AVIRT B1g 8B1g 61
|
|
48 0.499 AVIRT B1g 9B1g 62
|
|
49 0.543 AVIRT B1g 10B1g 63
|
|
50 0.576 AVIRT B1g 11B1g 64
|
|
51 0.608 AVIRT B1g 12B1g 65
|
|
52 0.653 AVIRT B1g 13B1g 66
|
|
53 0.740 AVIRT B1g 14B1g 67
|
|
54 0.930 AVIRT B1g 15B1g 68
|
|
55 1.007 AVIRT B1g 16B1g 69
|
|
56 1.064 AVIRT B1g 17B1g 70
|
|
57 1.179 AVIRT B1g 18B1g 71
|
|
58 1.294 AVIRT B1g 19B1g 72
|
|
59 1.342 AVIRT B1g 20B1g 73
|
|
60 1.385 AVIRT B1g 21B1g 74
|
|
61 1.683 AVIRT B1g 22B1g 75
|
|
62 1.857 AVIRT B1g 23B1g 76
|
|
63 1.924 AVIRT B1g 24B1g 77
|
|
64 1.996 AVIRT B1g 25B1g 78
|
|
65 2.111 AVIRT B1g 26B1g 79
|
|
66 2.378 AVIRT B1g 27B1g 80
|
|
67 2.421 AVIRT B1g 28B1g 81
|
|
68 2.823 AVIRT B1g 29B1g 82
|
|
69 3.004 AVIRT B1g 30B1g 83
|
|
70 3.542 AVIRT B1g 31B1g 84
|
|
71 3.746 AVIRT B1g 32B1g 85
|
|
72 3.899 AVIRT B1g 33B1g 86
|
|
73 4.099 AVIRT B1g 34B1g 87
|
|
74 4.207 AVIRT B1g 35B1g 88
|
|
75 4.468 AVIRT B1g 36B1g 89
|
|
76 4.582 AVIRT B1g 37B1g 90
|
|
77 4.685 AVIRT B1g 38B1g 91
|
|
78 5.074 AVIRT B1g 39B1g 92
|
|
79 5.258 AVIRT B1g 40B1g 93
|
|
80 5.692 AVIRT B1g 41B1g 94
|
|
81 5.770 AVIRT B1g 42B1g 95
|
|
82 6.400 AVIRT B1g 43B1g 96
|
|
83 6.983 AVIRT B1g 44B1g 97
|
|
84 7.707 AVIRT B1g 45B1g 98
|
|
85 17.539 AVIRT B1g 46B1g 99
|
|
86 0.046 AVIRT B2g 1B2g 100
|
|
87 0.132 AVIRT B2g 2B2g 101
|
|
88 0.337 AVIRT B2g 3B2g 102
|
|
89 0.412 AVIRT B2g 4B2g 103
|
|
90 0.597 AVIRT B2g 5B2g 104
|
|
91 0.767 AVIRT B2g 6B2g 105
|
|
92 0.944 AVIRT B2g 7B2g 106
|
|
93 1.041 AVIRT B2g 8B2g 107
|
|
94 1.247 AVIRT B2g 9B2g 108
|
|
95 1.267 AVIRT B2g 10B2g 109
|
|
96 1.645 AVIRT B2g 11B2g 110
|
|
97 1.826 AVIRT B2g 12B2g 111
|
|
98 1.987 AVIRT B2g 13B2g 112
|
|
99 2.169 AVIRT B2g 14B2g 113
|
|
100 3.112 AVIRT B2g 15B2g 114
|
|
101 3.453 AVIRT B2g 16B2g 115
|
|
102 3.647 AVIRT B2g 17B2g 116
|
|
103 3.703 AVIRT B2g 18B2g 117
|
|
104 3.859 AVIRT B2g 19B2g 118
|
|
105 4.134 AVIRT B2g 20B2g 119
|
|
106 4.630 AVIRT B2g 21B2g 120
|
|
107 4.910 AVIRT B2g 22B2g 121
|
|
108 5.495 AVIRT B2g 23B2g 122
|
|
109 0.086 AVIRT B3g 1B3g 123
|
|
110 0.163 AVIRT B3g 2B3g 124
|
|
111 0.343 AVIRT B3g 3B3g 125
|
|
112 0.414 AVIRT B3g 4B3g 126
|
|
113 0.608 AVIRT B3g 5B3g 127
|
|
114 0.799 AVIRT B3g 6B3g 128
|
|
115 0.936 AVIRT B3g 7B3g 129
|
|
116 1.047 AVIRT B3g 8B3g 130
|
|
117 1.255 AVIRT B3g 9B3g 131
|
|
118 1.268 AVIRT B3g 10B3g 132
|
|
119 1.650 AVIRT B3g 11B3g 133
|
|
120 1.886 AVIRT B3g 12B3g 134
|
|
121 1.991 AVIRT B3g 13B3g 135
|
|
122 2.237 AVIRT B3g 14B3g 136
|
|
123 3.216 AVIRT B3g 15B3g 137
|
|
124 3.541 AVIRT B3g 16B3g 138
|
|
125 3.564 AVIRT B3g 17B3g 139
|
|
126 3.798 AVIRT B3g 18B3g 140
|
|
127 4.072 AVIRT B3g 19B3g 141
|
|
128 4.213 AVIRT B3g 20B3g 142
|
|
129 4.911 AVIRT B3g 21B3g 143
|
|
130 5.059 AVIRT B3g 22B3g 144
|
|
131 5.538 AVIRT B3g 23B3g 145
|
|
132 0.132 AVIRT Au 1Au 146
|
|
133 0.288 AVIRT Au 2Au 147
|
|
134 0.442 AVIRT Au 3Au 148
|
|
135 0.512 AVIRT Au 4Au 149
|
|
136 0.554 AVIRT Au 5Au 150
|
|
137 0.883 AVIRT Au 6Au 151
|
|
138 1.146 AVIRT Au 7Au 152
|
|
139 1.197 AVIRT Au 8Au 153
|
|
140 1.452 AVIRT Au 9Au 154
|
|
141 1.537 AVIRT Au 10Au 155
|
|
142 1.805 AVIRT Au 11Au 156
|
|
143 2.082 AVIRT Au 12Au 157
|
|
144 2.350 AVIRT Au 13Au 158
|
|
145 2.406 AVIRT Au 14Au 159
|
|
146 3.284 AVIRT Au 15Au 160
|
|
147 3.926 AVIRT Au 16Au 161
|
|
148 3.954 AVIRT Au 17Au 162
|
|
149 4.351 AVIRT Au 18Au 163
|
|
150 4.385 AVIRT Au 19Au 164
|
|
151 4.648 AVIRT Au 20Au 165
|
|
152 5.029 AVIRT Au 21Au 166
|
|
153 5.205 AVIRT Au 22Au 167
|
|
154 6.198 AVIRT Au 23Au 168
|
|
155 0.101 AVIRT B1u 2B1u 169
|
|
156 0.285 AVIRT B1u 3B1u 170
|
|
157 0.366 AVIRT B1u 4B1u 171
|
|
158 0.521 AVIRT B1u 5B1u 172
|
|
159 0.581 AVIRT B1u 6B1u 173
|
|
160 0.905 AVIRT B1u 7B1u 174
|
|
161 0.939 AVIRT B1u 8B1u 175
|
|
162 1.055 AVIRT B1u 9B1u 176
|
|
163 1.116 AVIRT B1u 10B1u 177
|
|
164 1.368 AVIRT B1u 11B1u 178
|
|
165 1.585 AVIRT B1u 12B1u 179
|
|
166 1.716 AVIRT B1u 13B1u 180
|
|
167 1.928 AVIRT B1u 14B1u 181
|
|
168 2.785 AVIRT B1u 15B1u 182
|
|
169 3.160 AVIRT B1u 16B1u 183
|
|
170 3.214 AVIRT B1u 17B1u 184
|
|
171 3.317 AVIRT B1u 18B1u 185
|
|
172 3.527 AVIRT B1u 19B1u 186
|
|
173 3.660 AVIRT B1u 20B1u 187
|
|
174 4.319 AVIRT B1u 21B1u 188
|
|
175 4.842 AVIRT B1u 22B1u 189
|
|
176 5.087 AVIRT B1u 23B1u 190
|
|
177 0.037 AVIRT B2u 4B2u 191
|
|
178 0.112 AVIRT B2u 5B2u 192
|
|
179 0.141 AVIRT B2u 6B2u 193
|
|
180 0.224 AVIRT B2u 7B2u 194
|
|
181 0.285 AVIRT B2u 8B2u 195
|
|
182 0.343 AVIRT B2u 9B2u 196
|
|
183 0.423 AVIRT B2u 10B2u 197
|
|
184 0.494 AVIRT B2u 11B2u 198
|
|
185 0.509 AVIRT B2u 12B2u 199
|
|
186 0.548 AVIRT B2u 13B2u 200
|
|
187 0.731 AVIRT B2u 14B2u 201
|
|
188 0.748 AVIRT B2u 15B2u 202
|
|
189 0.936 AVIRT B2u 16B2u 203
|
|
190 0.953 AVIRT B2u 17B2u 204
|
|
191 1.063 AVIRT B2u 18B2u 205
|
|
192 1.126 AVIRT B2u 19B2u 206
|
|
193 1.177 AVIRT B2u 20B2u 207
|
|
194 1.278 AVIRT B2u 21B2u 208
|
|
195 1.474 AVIRT B2u 22B2u 209
|
|
196 1.498 AVIRT B2u 23B2u 210
|
|
197 1.755 AVIRT B2u 24B2u 211
|
|
198 1.821 AVIRT B2u 25B2u 212
|
|
199 2.001 AVIRT B2u 26B2u 213
|
|
200 2.097 AVIRT B2u 27B2u 214
|
|
201 2.286 AVIRT B2u 28B2u 215
|
|
202 2.368 AVIRT B2u 29B2u 216
|
|
203 2.757 AVIRT B2u 30B2u 217
|
|
204 3.325 AVIRT B2u 31B2u 218
|
|
205 3.484 AVIRT B2u 32B2u 219
|
|
206 3.627 AVIRT B2u 33B2u 220
|
|
207 3.801 AVIRT B2u 34B2u 221
|
|
208 3.998 AVIRT B2u 35B2u 222
|
|
209 4.088 AVIRT B2u 36B2u 223
|
|
210 4.290 AVIRT B2u 37B2u 224
|
|
211 4.368 AVIRT B2u 38B2u 225
|
|
212 4.572 AVIRT B2u 39B2u 226
|
|
213 4.639 AVIRT B2u 40B2u 227
|
|
214 5.144 AVIRT B2u 41B2u 228
|
|
215 5.706 AVIRT B2u 42B2u 229
|
|
216 5.839 AVIRT B2u 43B2u 230
|
|
217 6.398 AVIRT B2u 44B2u 231
|
|
218 6.958 AVIRT B2u 45B2u 232
|
|
219 17.575 AVIRT B2u 46B2u 233
|
|
220 0.036 AVIRT B3u 4B3u 234
|
|
221 0.111 AVIRT B3u 5B3u 235
|
|
222 0.140 AVIRT B3u 6B3u 236
|
|
223 0.210 AVIRT B3u 7B3u 237
|
|
224 0.256 AVIRT B3u 8B3u 238
|
|
225 0.333 AVIRT B3u 9B3u 239
|
|
226 0.410 AVIRT B3u 10B3u 240
|
|
227 0.444 AVIRT B3u 11B3u 241
|
|
228 0.479 AVIRT B3u 12B3u 242
|
|
229 0.519 AVIRT B3u 13B3u 243
|
|
230 0.654 AVIRT B3u 14B3u 244
|
|
231 0.759 AVIRT B3u 15B3u 245
|
|
232 0.844 AVIRT B3u 16B3u 246
|
|
233 0.942 AVIRT B3u 17B3u 247
|
|
234 1.065 AVIRT B3u 18B3u 248
|
|
235 1.119 AVIRT B3u 19B3u 249
|
|
236 1.194 AVIRT B3u 20B3u 250
|
|
237 1.260 AVIRT B3u 21B3u 251
|
|
238 1.420 AVIRT B3u 22B3u 252
|
|
239 1.558 AVIRT B3u 23B3u 253
|
|
240 1.713 AVIRT B3u 24B3u 254
|
|
241 1.813 AVIRT B3u 25B3u 255
|
|
242 1.955 AVIRT B3u 26B3u 256
|
|
243 2.067 AVIRT B3u 27B3u 257
|
|
244 2.248 AVIRT B3u 28B3u 258
|
|
245 2.455 AVIRT B3u 29B3u 259
|
|
246 2.979 AVIRT B3u 30B3u 260
|
|
247 3.229 AVIRT B3u 31B3u 261
|
|
248 3.337 AVIRT B3u 32B3u 262
|
|
249 3.586 AVIRT B3u 33B3u 263
|
|
250 3.799 AVIRT B3u 34B3u 264
|
|
251 3.895 AVIRT B3u 35B3u 265
|
|
252 4.055 AVIRT B3u 36B3u 266
|
|
253 4.180 AVIRT B3u 37B3u 267
|
|
254 4.210 AVIRT B3u 38B3u 268
|
|
255 4.502 AVIRT B3u 39B3u 269
|
|
256 4.626 AVIRT B3u 40B3u 270
|
|
257 5.134 AVIRT B3u 41B3u 271
|
|
258 5.498 AVIRT B3u 42B3u 272
|
|
259 6.103 AVIRT B3u 43B3u 273
|
|
260 6.119 AVIRT B3u 44B3u 274
|
|
261 6.768 AVIRT B3u 45B3u 275
|
|
262 17.076 AVIRT B3u 46B3u 276
|
|
|
|
EOM_SF_STATES = 2 2 0 0 0 0 0 0
|
|
blck_tnsr_buffsz = 2850
|
|
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 = 150
|
|
unrestricted = 1
|
|
|
|
MOLECULAR PARAMETERS:
|
|
ORB SYMM INFO:
|
|
POINT GROUP=D2h NIRREPS = 8
|
|
MOL ORB=276
|
|
|
|
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
|
|
ORBSPI = 46 46 23 23 23 23 46 46
|
|
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 = 42 44 22 22 23 22 43 43
|
|
BAVIRT = 42 44 23 23 23 22 43 43
|
|
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 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
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
|
|
B1g B2g B2g B2g B2g B2g B2g B2g B2g B2g
|
|
B2g B2g B2g B2g B2g B2g B2g B2g B2g B2g
|
|
B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g
|
|
B3g B3g B3g B3g B3g B3g B3g B3g B3g B3g
|
|
B3g B3g B3g B3g B3g Au Au Au Au Au
|
|
Au Au Au Au Au Au Au Au Au Au
|
|
Au Au Au Au Au Au Au Au B1u B1u
|
|
B1u B1u B1u B1u B1u B1u B1u 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
|
|
B2u B2u B2u 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 B3u B3u B3u 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 B1g 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
|
|
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 B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
|
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g
|
|
B2g B2g B2g B2g B2g B2g B2g B2g B2g B2g
|
|
B2g B2g B2g B2g B2g B2g B2g B2g B2g B2g
|
|
B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g
|
|
B3g B3g B3g B3g B3g B3g B3g B3g B3g B3g
|
|
B3g B3g B3g B3g B3g Au Au Au Au Au
|
|
Au Au Au Au Au Au Au Au Au Au
|
|
Au Au Au Au Au Au Au Au B1u B1u
|
|
B1u B1u B1u B1u B1u B1u B1u 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
|
|
B2u B2u B2u 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 B3u B3u B3u B3u B3u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u
|
|
|
|
|
|
BASIS ORBS = 276 MOL ORBS = 276
|
|
NAUXBASIS = 0
|
|
FROZEN OCC = 4 FROZEN VIR = 0
|
|
CORR ORBS = 272 CORR SP ORBS = 544
|
|
NUM ALP ELEC = 15 NUM BET ELEC = 13
|
|
NUM ALP EXPL = 11 NUM BET EXPL = 9
|
|
NUM SO OCC = 20 NUM SO VIR = 524
|
|
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= 20 NUM RVIRT BLOCKS= 0
|
|
|
|
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 14 14 14 15 15 14 11 11 11 11 12 11 11 11 15 14 14 15 14 14 14 14 14 15 15 14 12 11 12 11 12 11 11 11 15 14 14 15 14 14
|
|
|
|
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag Ag B1g B1g B1g B2g B2g B3g B3g Au Au B1u B1u B2u B2u B2u B3u B3u B3u Ag Ag Ag B1g B1g B1g B2g B2g B3g B3g Au Au B1u B1u B2u B2u B2u B3u B3u B3u
|
|
|
|
EHF = -153.668970190 EMP2 = -154.290470654
|
|
|
|
Beginning CC iterations
|
|
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
|
|
1| CC|-| -154.292194819|1.7E-03|1.5E-01|
|
|
2| CC|-| -154.309991668|1.8E-02|5.8E-02|
|
|
3| CC|-| -154.310591805|6.0E-04|2.3E-02|
|
|
4| CC|+| -154.312452464|1.9E-03|1.2E-02|
|
|
5| CC|+| -154.312996640|5.4E-04|3.0E-03|
|
|
6| CC|+| -154.313005644|9.0E-06|9.0E-04|
|
|
7| CC|+| -154.313002666|3.0E-06|3.1E-04|
|
|
8| CC|+| -154.313003531|8.7E-07|9.8E-05|
|
|
9| CC|+| -154.313003901|3.7E-07|3.6E-05|
|
|
10| CC|+| -154.313004118|2.2E-07|1.4E-05|
|
|
11| CC|+| -154.313004157|3.9E-08|3.4E-06|
|
|
12| CC|+| -154.313004182|2.5E-08|1.2E-06|
|
|
13| CC|+| -154.313004169|1.3E-08|5.1E-07|
|
|
14| CC|+| -154.313004164|5.1E-09|2.1E-07|
|
|
15| CC|+| -154.313004159|4.5E-09|9.1E-08|
|
|
16| CC|+| -154.313004157|2.3E-09|3.5E-08|
|
|
17| CC|+| -154.313004157|5.5E-10|1.4E-08|
|
|
18| CC|+| -154.313004156|1.0E-10|5.7E-09|
|
|
CC calculation converged, 18 iterations
|
|
|
|
|
|
Largest T amplitudes
|
|
Largest singles amplitudes:
|
|
Value i -> a
|
|
-0.0269 4( B1u ) B -> 158( B1u ) B
|
|
-0.0244 4( B1u ) B -> 155( B1u ) B
|
|
-0.0211 4( B1u ) B -> 159( B1u ) B
|
|
-0.0151 4( B1u ) B -> 162( B1u ) B
|
|
-0.0142 5( B3g ) A -> 112( B3g ) A
|
|
|
|
Largest doubles amplitudes:
|
|
Value i j -> a b
|
|
0.0816 5( B3g ) A, 4( B1u ) B -> 131( Au ) A, 86( B2g ) B
|
|
0.0526 5( B3g ) A, 4( B1u ) B -> 130( Au ) A, 86( B2g ) B
|
|
-0.0512 4( B2g ) A, 4( B1u ) B -> 131( Au ) A, 110( B3g ) B
|
|
-0.0408 5( B3g ) A, 4( B1u ) B -> 131( Au ) A, 87( B2g ) B
|
|
-0.0402 4( B2g ) A, 4( B1u ) B -> 131( Au ) A, 109( B3g ) B
|
|
|
|
EHF = -153.668970190
|
|
EMP2 = -154.290470654
|
|
Correlation Energy = -0.644033967
|
|
CCSD Total Energy = -154.313004156
|
|
|
|
|
|
CCSD or (V)OO-CCD job: CPU 2119.48 s wall 4781.26 s
|
|
DOING EOM-SF-CC(2,3) CALCULATIONS
|
|
Doubles diagonal is not filtered.
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 ->370 ( 0.4077)
|
|
State 2: 4 ->347 ( 0.4854)
|
|
|
|
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 |2.0E-01 | 2 |
|
|
1| 0 |5.3E-02 | 4 |KMatrix::Alloc() : alloc failed. Size requested=1815
|