1319 lines
73 KiB
Plaintext
1319 lines
73 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_adc2.inp
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qchem cbutadiene_square_sf_adc2.inp_36049.0 /mnt/beegfs/tmpdir/qchem36049/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2.inp_36049.0 /mnt/beegfs/tmpdir/qchem36049/
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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 Dec 15 09:39:14 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem36049//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-ADC2
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$end
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$molecule
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0 3
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C
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C 1 cc
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C 2 cc 1 ccc
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C 3 cc 2 ccc 1 dihc
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H 1 hc 2 hcc 3 dihh
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H 2 hc 3 hcc 4 dihh
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H 3 hc 4 hcc 1 dihh
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H 4 hc 1 hcc 2 dihh
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cc 1.439000
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ccc 90.000
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ccc 90.000
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dihc 0.000
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hc 1.073000
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hcc 135.000
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dihh 180.000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)
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BASIS = CC-PVTZ
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PURECART = 2222
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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EE_TRIPLETS = 3
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EE_SINGLETS = 3
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N_FROZEN_CORE = 0
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SF_STATES = 2
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SPIN_FLIP = TRUE
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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 1.0175266581 -0.0000000000 -0.0000000000
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2 C -0.0000000000 1.0175266581 0.0000000000
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3 C -1.0175266581 0.0000000000 0.0000000000
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4 C -0.0000000000 -1.0175266581 -0.0000000000
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5 H 2.0905266581 -0.0000000000 -0.0000000000
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6 H -0.0000000000 2.0905266581 -0.0000000000
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7 H -2.0905266581 -0.0000000000 0.0000000000
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8 H 0.0000000000 -2.0905266581 -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 = 99.49319151 hartrees
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There are 15 alpha and 13 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is cc-pVTZ
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There are 64 shells and 200 basis functions
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Total memory of 4000 MB is distributed as follows:
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MEM_STATIC is set to 100 MB
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QALLOC/CCMAN JOB total memory use is 3900 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 98 MB
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MEM_STATIC part 100 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) 1.439000
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C ( 3) 2.035053 1.439000
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C ( 4) 1.439000 2.035053 1.439000
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H ( 5) 1.073000 2.325008 3.108053 2.325008
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H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
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H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
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H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
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H ( 7)
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H ( 8) 2.956451
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A cutoff of 1.0D-11 yielded 2048 shell pairs
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There are 20278 function pairs
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Smallest overlap matrix eigenvalue = 3.56E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
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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 10.376820 electrons
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An unrestricted Hartree-Fock SCF calculation will be
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performed using Pulay DIIS extrapolation
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SCF converges when DIIS error is below 1.0E-08
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---------------------------------------
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Cycle Energy DIIS Error
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---------------------------------------
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1 -32.2778287546 4.66E-02
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2 -98.0509551843 1.29E-01
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3 -103.5055709772 1.23E-01
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4 -103.6380244370 1.23E-01
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5 -103.6118979944 1.23E-01
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6 -103.5764953164 1.23E-01
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7 -103.5618163860 1.23E-01
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8 -103.5701634681 1.23E-01
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9 -103.6151767669 1.23E-01
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10 -139.3038504835 4.03E-02
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11 -148.4507452223 3.08E-02
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12 -153.4106749383 6.56E-03
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13 -153.6814538298 1.93E-03
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14 -153.7033688819 3.30E-04
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15 -153.7049555453 8.08E-05
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16 -153.7052979512 2.45E-05
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17 -153.7054247359 9.70E-06
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18 -153.7054702252 4.00E-06
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19 -153.7054802701 6.47E-07
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20 -153.7054804596 1.97E-07
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21 -153.7054804823 5.49E-08
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22 -153.7054804865 1.36E-08
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23 -153.7054804871 4.29E-09 Convergence criterion met
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---------------------------------------
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<S^2> = 2.0174
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SCF time: CPU 37.26 s wall 49.73 s
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SCF energy in the final basis set = -153.70548049
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Total energy in the final basis set = -153.70548049
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================================================================================
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| A D C M A N |
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------------------------------------------------------------------------------
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| Components: |
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| |
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| - libvmm - 1.3-trunk |
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| Authors: |
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| Evgeny Epifanovsky, Ilya Kaliman |
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|
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| |
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| - libtensor - 2.5-trunk |
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| Authors: |
|
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| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
|
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| Ilya Kaliman |
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| |
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| - libwfa - 1.1-beta |
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| Authors: |
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| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
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| |
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| - libadc - 1.1-trunk |
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| Authors: |
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| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
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| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
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| |
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| - adcman - 2.6-trunk |
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| Authors: |
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| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
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| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
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| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
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| |
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| Authors of earlier versions of ADCMAN: |
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| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
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| |
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================================================================================
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.706 -0.564 -0.550 -0.516 -0.516 -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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0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297
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6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u
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0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488
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2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag
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0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645
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10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u
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0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936
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4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag
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1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198
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14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g
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1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380
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4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g
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1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611
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2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag
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1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079
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8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g
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2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663
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6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au
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2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846
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||
|
|
10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u
|
||
|
|
2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205
|
||
|
|
7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag
|
||
|
|
3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387
|
||
|
|
19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g
|
||
|
|
3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483
|
||
|
|
9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g
|
||
|
|
3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808
|
||
|
|
29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u
|
||
|
|
3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920
|
||
|
|
15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u
|
||
|
|
3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168
|
||
|
|
32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u
|
||
|
|
4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500
|
||
|
|
25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag
|
||
|
|
4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775
|
||
|
|
19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag
|
||
|
|
4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173
|
||
|
|
8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u
|
||
|
|
5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483
|
||
|
|
38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u
|
||
|
|
5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687
|
||
|
|
19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g
|
||
|
|
6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396
|
||
|
|
31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u
|
||
|
|
8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612
|
||
|
|
34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u
|
||
|
|
30.833
|
||
|
|
48 Ag
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.688 -0.534 -0.505 -0.505 -0.383
|
||
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305
|
||
|
|
1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u
|
||
|
|
0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509
|
||
|
|
5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag
|
||
|
|
0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636
|
||
|
|
10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u
|
||
|
|
0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919
|
||
|
|
8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g
|
||
|
|
0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172
|
||
|
|
3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u
|
||
|
|
1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371
|
||
|
|
6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u
|
||
|
|
1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543
|
||
|
|
12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g
|
||
|
|
1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906
|
||
|
|
5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u
|
||
|
|
1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636
|
||
|
|
14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag
|
||
|
|
2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810
|
||
|
|
24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g
|
||
|
|
2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109
|
||
|
|
17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g
|
||
|
|
3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344
|
||
|
|
12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u
|
||
|
|
3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491
|
||
|
|
4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au
|
||
|
|
3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809
|
||
|
|
10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au
|
||
|
|
3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917
|
||
|
|
22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u
|
||
|
|
3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169
|
||
|
|
23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u
|
||
|
|
4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337
|
||
|
|
12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g
|
||
|
|
4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706
|
||
|
|
13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g
|
||
|
|
4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158
|
||
|
|
17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag
|
||
|
|
5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484
|
||
|
|
28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u
|
||
|
|
5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121
|
||
|
|
29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag
|
||
|
|
6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211
|
||
|
|
42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag
|
||
|
|
8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984
|
||
|
|
33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag
|
||
|
|
17.617 17.617 30.836
|
||
|
|
35 B3u 35 B2u 48 Ag
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.7054804871 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 91.590122, 91.590121, 20.380120]
|
||
|
|
Total <r^2> [a.u.]: 203.560363
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.6857081472 a.u.
|
||
|
|
Total energy: -154.3911886343 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 91.514834, 91.514833, 20.065492]
|
||
|
|
Total <r^2> [a.u.]: 203.095159
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.893e-01 5.572e-01 0.1293 n n Guess.
|
||
|
|
1 4 0 8.487e-02 1.410e-01 0.0068 n n
|
||
|
|
2 6 0 2.466e-02 4.091e-02 -0.0007 n n
|
||
|
|
3 8 0 5.266e-03 9.325e-03 -0.0016 n n
|
||
|
|
4 10 0 8.712e-04 1.441e-03 -0.0016 n n
|
||
|
|
5 4 0 3.985e-04 7.154e-04 -0.0016 n n Subspace collapsed.
|
||
|
|
6 6 0 1.145e-04 2.067e-04 -0.0016 n n
|
||
|
|
7 8 0 3.737e-05 6.764e-05 -0.0016 n n
|
||
|
|
8 10 0 1.489e-05 2.744e-05 -0.0016 n n
|
||
|
|
9 4 0 6.187e-06 1.181e-05 -0.0016 n n Subspace collapsed.
|
||
|
|
10 6 0 2.532e-06 4.847e-06 -0.0016 n n
|
||
|
|
11 8 1 8.385e-07 1.616e-06 -0.0016 n y
|
||
|
|
12 10 2 2.185e-07 4.146e-07 -0.0016 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0016 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0081 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.241e-01 6.098e-01 0.2036 n n Guess.
|
||
|
|
1 4 0 5.379e-02 7.679e-02 0.0652 n n
|
||
|
|
2 6 0 2.793e-02 4.147e-02 0.0600 n n
|
||
|
|
3 8 0 3.994e-03 5.760e-03 0.0593 n n
|
||
|
|
4 10 0 8.103e-04 1.191e-03 0.0593 n n
|
||
|
|
5 4 0 1.809e-04 2.601e-04 0.0593 n n Subspace collapsed.
|
||
|
|
6 6 0 5.246e-05 7.698e-05 0.0593 n n
|
||
|
|
7 8 0 1.303e-05 2.109e-05 0.0593 n n
|
||
|
|
8 10 0 4.277e-06 7.133e-06 0.0593 n n
|
||
|
|
9 4 0 2.379e-06 4.104e-06 0.0593 n n Subspace collapsed.
|
||
|
|
10 6 1 9.186e-07 1.544e-06 0.0593 n y
|
||
|
|
11 8 2 1.770e-07 3.023e-07 0.0593 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.0593 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0684 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.134e-01 4.436e-01 0.3487 n n Guess.
|
||
|
|
1 4 0 6.590e-02 9.807e-02 0.2400 n n
|
||
|
|
2 6 0 2.711e-02 4.156e-02 0.2356 n n
|
||
|
|
3 8 0 1.191e-02 1.860e-02 0.2344 n n
|
||
|
|
4 10 0 4.273e-03 6.190e-03 0.2343 n n
|
||
|
|
5 4 0 4.486e-03 7.214e-03 0.2343 n n Subspace collapsed.
|
||
|
|
6 6 0 3.466e-03 6.497e-03 0.2342 n n
|
||
|
|
7 8 0 7.696e-03 1.530e-02 0.2342 n n
|
||
|
|
8 10 0 2.654e-02 5.307e-02 0.2342 n n
|
||
|
|
9 4 0 1.770e-02 3.540e-02 0.2342 n n Subspace collapsed.
|
||
|
|
10 6 0 1.072e-02 2.143e-02 0.2342 n n
|
||
|
|
11 8 0 7.370e-03 1.474e-02 0.2342 n n
|
||
|
|
12 10 0 7.124e-03 1.425e-02 0.2342 n n
|
||
|
|
13 4 0 6.100e-03 1.220e-02 0.2342 n n Subspace collapsed.
|
||
|
|
14 6 0 8.898e-03 1.780e-02 0.2342 n n
|
||
|
|
15 8 0 1.025e-02 2.050e-02 0.2342 n n
|
||
|
|
16 10 0 9.354e-03 1.871e-02 0.2342 n n
|
||
|
|
17 4 0 6.340e-03 1.268e-02 0.2342 n n Subspace collapsed.
|
||
|
|
18 6 0 4.170e-03 8.340e-03 0.2342 n n
|
||
|
|
19 8 0 2.289e-03 4.578e-03 0.2342 n n
|
||
|
|
20 10 0 2.514e-03 5.028e-03 0.2342 n n
|
||
|
|
21 4 0 1.711e-03 3.422e-03 0.2342 n n Subspace collapsed.
|
||
|
|
22 6 0 2.869e-03 5.738e-03 0.2342 n n
|
||
|
|
23 8 0 2.755e-03 5.510e-03 0.2342 n n
|
||
|
|
24 10 1 2.466e-03 4.931e-03 0.2342 y n
|
||
|
|
25 4 1 1.395e-03 2.789e-03 0.2342 y n Subspace collapsed.
|
||
|
|
26 6 1 9.949e-04 1.990e-03 0.2342 y n
|
||
|
|
27 8 1 5.523e-04 1.105e-03 0.2342 y n
|
||
|
|
28 10 1 7.296e-04 1.459e-03 0.2342 y n
|
||
|
|
29 4 1 2.936e-04 5.872e-04 0.2342 y n Subspace collapsed.
|
||
|
|
30 6 1 6.084e-04 1.217e-03 0.2342 y n
|
||
|
|
31 8 1 6.290e-04 1.258e-03 0.2342 y n
|
||
|
|
32 10 1 6.410e-04 1.282e-03 0.2342 y n
|
||
|
|
33 4 1 3.351e-04 6.702e-04 0.2342 y n Subspace collapsed.
|
||
|
|
34 6 1 2.542e-04 5.083e-04 0.2342 y n
|
||
|
|
35 8 1 1.086e-04 2.171e-04 0.2342 y n
|
||
|
|
36 10 1 1.620e-04 3.240e-04 0.2342 y n
|
||
|
|
37 4 1 8.250e-05 1.650e-04 0.2342 y n Subspace collapsed.
|
||
|
|
38 6 1 1.615e-04 3.231e-04 0.2342 y n
|
||
|
|
39 8 1 1.566e-04 3.133e-04 0.2342 y n
|
||
|
|
40 10 1 1.252e-04 2.505e-04 0.2342 y n
|
||
|
|
41 4 1 6.902e-05 1.380e-04 0.2342 y n Subspace collapsed.
|
||
|
|
42 6 1 5.806e-05 1.161e-04 0.2342 y n
|
||
|
|
43 8 1 2.831e-05 5.662e-05 0.2342 y n
|
||
|
|
44 10 1 2.970e-05 5.941e-05 0.2342 y n
|
||
|
|
45 4 1 2.145e-05 4.290e-05 0.2342 y n Subspace collapsed.
|
||
|
|
46 6 1 2.866e-05 5.733e-05 0.2342 y n
|
||
|
|
47 8 1 3.089e-05 6.179e-05 0.2342 y n
|
||
|
|
48 10 1 2.862e-05 5.724e-05 0.2342 y n
|
||
|
|
49 4 1 1.578e-05 3.156e-05 0.2342 y n Subspace collapsed.
|
||
|
|
50 6 1 1.209e-05 2.419e-05 0.2342 y n
|
||
|
|
51 8 1 7.434e-06 1.487e-05 0.2342 y n
|
||
|
|
52 9 1 5.336e-06 1.067e-05 0.2342 y n
|
||
|
|
53 10 1 7.882e-06 1.576e-05 0.2342 y n
|
||
|
|
54 3 1 3.662e-06 7.324e-06 0.2342 y n Subspace collapsed.
|
||
|
|
55 4 1 3.905e-06 7.809e-06 0.2342 y n
|
||
|
|
56 5 1 2.715e-06 5.431e-06 0.2342 y n
|
||
|
|
57 6 1 3.933e-06 7.866e-06 0.2342 y n
|
||
|
|
58 7 1 4.129e-06 8.259e-06 0.2342 y n
|
||
|
|
59 8 1 3.622e-06 7.244e-06 0.2342 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2342 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2638 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.134e-01 4.436e-01 0.3487 n n Guess.
|
||
|
|
1 4 0 6.590e-02 9.807e-02 0.2400 n n
|
||
|
|
2 6 0 2.711e-02 4.156e-02 0.2356 n n
|
||
|
|
3 8 0 1.191e-02 1.860e-02 0.2344 n n
|
||
|
|
4 10 0 4.273e-03 6.190e-03 0.2343 n n
|
||
|
|
5 4 0 4.486e-03 7.214e-03 0.2343 n n Subspace collapsed.
|
||
|
|
6 6 0 3.466e-03 6.497e-03 0.2342 n n
|
||
|
|
7 8 0 7.696e-03 1.530e-02 0.2342 n n
|
||
|
|
8 10 0 2.654e-02 5.307e-02 0.2342 n n
|
||
|
|
9 4 0 1.770e-02 3.540e-02 0.2342 n n Subspace collapsed.
|
||
|
|
10 6 0 1.072e-02 2.143e-02 0.2342 n n
|
||
|
|
11 8 0 7.370e-03 1.474e-02 0.2342 n n
|
||
|
|
12 10 0 7.124e-03 1.425e-02 0.2342 n n
|
||
|
|
13 4 0 6.100e-03 1.220e-02 0.2342 n n Subspace collapsed.
|
||
|
|
14 6 0 8.898e-03 1.780e-02 0.2342 n n
|
||
|
|
15 8 0 1.025e-02 2.050e-02 0.2342 n n
|
||
|
|
16 10 0 9.353e-03 1.871e-02 0.2342 n n
|
||
|
|
17 4 0 6.339e-03 1.268e-02 0.2342 n n Subspace collapsed.
|
||
|
|
18 6 0 4.170e-03 8.340e-03 0.2342 n n
|
||
|
|
19 8 0 2.289e-03 4.577e-03 0.2342 n n
|
||
|
|
20 10 0 2.514e-03 5.027e-03 0.2342 n n
|
||
|
|
21 4 0 1.711e-03 3.422e-03 0.2342 n n Subspace collapsed.
|
||
|
|
22 6 0 2.869e-03 5.738e-03 0.2342 n n
|
||
|
|
23 8 0 2.755e-03 5.509e-03 0.2342 n n
|
||
|
|
24 10 1 2.466e-03 4.931e-03 0.2342 y n
|
||
|
|
25 4 1 1.394e-03 2.789e-03 0.2342 y n Subspace collapsed.
|
||
|
|
26 6 1 9.948e-04 1.990e-03 0.2342 y n
|
||
|
|
27 8 1 5.522e-04 1.104e-03 0.2342 y n
|
||
|
|
28 10 1 7.295e-04 1.459e-03 0.2342 y n
|
||
|
|
29 4 1 2.936e-04 5.872e-04 0.2342 y n Subspace collapsed.
|
||
|
|
30 6 1 6.083e-04 1.217e-03 0.2342 y n
|
||
|
|
31 8 1 6.289e-04 1.258e-03 0.2342 y n
|
||
|
|
32 10 1 6.409e-04 1.282e-03 0.2342 y n
|
||
|
|
33 4 1 3.351e-04 6.701e-04 0.2342 y n Subspace collapsed.
|
||
|
|
34 6 1 2.541e-04 5.082e-04 0.2342 y n
|
||
|
|
35 8 1 1.085e-04 2.171e-04 0.2342 y n
|
||
|
|
36 10 1 1.620e-04 3.240e-04 0.2342 y n
|
||
|
|
37 4 1 8.249e-05 1.650e-04 0.2342 y n Subspace collapsed.
|
||
|
|
38 6 1 1.615e-04 3.230e-04 0.2342 y n
|
||
|
|
39 8 1 1.566e-04 3.132e-04 0.2342 y n
|
||
|
|
40 10 1 1.252e-04 2.505e-04 0.2342 y n
|
||
|
|
41 4 1 6.901e-05 1.380e-04 0.2342 y n Subspace collapsed.
|
||
|
|
42 6 1 5.805e-05 1.161e-04 0.2342 y n
|
||
|
|
43 8 1 2.830e-05 5.661e-05 0.2342 y n
|
||
|
|
44 10 1 2.970e-05 5.939e-05 0.2342 y n
|
||
|
|
45 4 1 2.145e-05 4.289e-05 0.2342 y n Subspace collapsed.
|
||
|
|
46 6 1 2.866e-05 5.732e-05 0.2342 y n
|
||
|
|
47 8 1 3.089e-05 6.178e-05 0.2342 y n
|
||
|
|
48 10 1 2.862e-05 5.723e-05 0.2342 y n
|
||
|
|
49 4 1 1.578e-05 3.155e-05 0.2342 y n Subspace collapsed.
|
||
|
|
50 6 1 1.209e-05 2.418e-05 0.2342 y n
|
||
|
|
51 8 1 7.435e-06 1.487e-05 0.2342 y n
|
||
|
|
52 9 1 5.337e-06 1.067e-05 0.2342 y n
|
||
|
|
53 10 1 7.878e-06 1.576e-05 0.2342 y n
|
||
|
|
54 3 1 3.662e-06 7.324e-06 0.2342 y n Subspace collapsed.
|
||
|
|
55 4 1 3.902e-06 7.805e-06 0.2342 y n
|
||
|
|
56 5 1 2.714e-06 5.427e-06 0.2342 y n
|
||
|
|
57 6 1 3.929e-06 7.858e-06 0.2342 y n
|
||
|
|
58 7 1 4.124e-06 8.248e-06 0.2342 y n
|
||
|
|
59 8 1 3.622e-06 7.244e-06 0.2342 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2342 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2638 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep Au ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.196e-01 4.521e-01 0.3795 n n Guess.
|
||
|
|
1 4 0 1.207e-01 1.734e-01 0.2673 n n
|
||
|
|
2 6 0 3.111e-02 4.658e-02 0.2552 n n
|
||
|
|
3 8 0 2.255e-02 3.480e-02 0.2529 n n
|
||
|
|
4 10 0 1.199e-02 1.936e-02 0.2520 n n
|
||
|
|
5 4 0 1.176e-02 2.178e-02 0.2517 n n Subspace collapsed.
|
||
|
|
6 6 0 9.320e-03 1.813e-02 0.2512 n n
|
||
|
|
7 8 0 1.610e-02 3.169e-02 0.2504 n n
|
||
|
|
8 10 0 1.367e-02 2.707e-02 0.2481 n n
|
||
|
|
9 4 0 1.276e-02 2.499e-02 0.2474 n n Subspace collapsed.
|
||
|
|
10 6 0 7.206e-03 1.300e-02 0.2469 n n
|
||
|
|
11 8 0 6.739e-03 9.835e-03 0.2468 n n
|
||
|
|
12 10 0 9.518e-03 1.783e-02 0.2467 n n
|
||
|
|
13 4 0 6.862e-03 1.199e-02 0.2467 n n Subspace collapsed.
|
||
|
|
14 6 0 5.997e-03 8.611e-03 0.2466 n n
|
||
|
|
15 8 0 5.347e-03 7.900e-03 0.2465 n n
|
||
|
|
16 10 0 3.910e-03 5.787e-03 0.2464 n n
|
||
|
|
17 4 0 4.287e-03 7.177e-03 0.2464 n n Subspace collapsed.
|
||
|
|
18 6 0 4.820e-03 9.268e-03 0.2464 n n
|
||
|
|
19 8 0 6.436e-03 1.277e-02 0.2464 n n
|
||
|
|
20 10 0 9.373e-03 1.869e-02 0.2464 n n
|
||
|
|
21 4 0 6.658e-03 1.326e-02 0.2464 n n Subspace collapsed.
|
||
|
|
22 6 0 4.600e-03 9.066e-03 0.2464 n n
|
||
|
|
23 8 0 3.593e-03 7.057e-03 0.2464 n n
|
||
|
|
24 10 0 2.682e-03 5.200e-03 0.2464 n n
|
||
|
|
25 4 0 3.599e-03 7.155e-03 0.2464 n n Subspace collapsed.
|
||
|
|
26 6 0 4.519e-03 9.025e-03 0.2464 n n
|
||
|
|
27 8 0 5.684e-03 1.136e-02 0.2464 n n
|
||
|
|
28 10 0 7.168e-03 1.433e-02 0.2464 n n
|
||
|
|
29 4 0 5.084e-03 1.017e-02 0.2464 n n Subspace collapsed.
|
||
|
|
30 6 0 3.486e-03 6.967e-03 0.2464 n n
|
||
|
|
31 8 0 2.541e-03 5.075e-03 0.2464 n n
|
||
|
|
32 10 0 1.847e-03 3.681e-03 0.2464 n n
|
||
|
|
33 4 0 2.521e-03 5.040e-03 0.2464 n n Subspace collapsed.
|
||
|
|
34 6 0 3.173e-03 6.345e-03 0.2464 n n
|
||
|
|
35 8 0 3.701e-03 7.401e-03 0.2464 n n
|
||
|
|
36 10 0 4.341e-03 8.681e-03 0.2464 n n
|
||
|
|
37 4 0 3.076e-03 6.152e-03 0.2464 n n Subspace collapsed.
|
||
|
|
38 6 0 2.126e-03 4.252e-03 0.2464 n n
|
||
|
|
39 8 0 1.488e-03 2.976e-03 0.2464 n n
|
||
|
|
40 10 0 1.062e-03 2.123e-03 0.2464 n n
|
||
|
|
41 4 0 1.453e-03 2.905e-03 0.2464 n n Subspace collapsed.
|
||
|
|
42 6 0 1.842e-03 3.684e-03 0.2464 n n
|
||
|
|
43 8 0 2.071e-03 4.142e-03 0.2464 n n
|
||
|
|
44 10 0 2.360e-03 4.719e-03 0.2464 n n
|
||
|
|
45 4 0 1.674e-03 3.347e-03 0.2464 n n Subspace collapsed.
|
||
|
|
46 6 0 1.163e-03 2.327e-03 0.2464 n n
|
||
|
|
47 8 0 8.011e-04 1.602e-03 0.2464 n n
|
||
|
|
48 10 0 5.639e-04 1.128e-03 0.2464 n n
|
||
|
|
49 4 0 7.739e-04 1.548e-03 0.2464 n n Subspace collapsed.
|
||
|
|
50 6 0 9.866e-04 1.973e-03 0.2464 n n
|
||
|
|
51 8 0 1.095e-03 2.190e-03 0.2464 n n
|
||
|
|
52 10 0 1.234e-03 2.469e-03 0.2464 n n
|
||
|
|
53 4 0 8.757e-04 1.751e-03 0.2464 n n Subspace collapsed.
|
||
|
|
54 6 0 6.106e-04 1.221e-03 0.2464 n n
|
||
|
|
55 8 0 4.188e-04 8.376e-04 0.2464 n n
|
||
|
|
56 10 0 2.913e-04 5.826e-04 0.2464 n n
|
||
|
|
57 4 0 4.016e-04 8.033e-04 0.2464 n n Subspace collapsed.
|
||
|
|
58 6 1 5.132e-04 1.026e-03 0.2464 y n
|
||
|
|
59 8 1 5.680e-04 1.136e-03 0.2464 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2464 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2489 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.105e-01 4.396e-01 0.3580 n n Guess.
|
||
|
|
1 4 0 8.457e-02 1.252e-01 0.2520 n n
|
||
|
|
2 6 0 2.696e-02 3.989e-02 0.2456 n n
|
||
|
|
3 8 0 2.264e-02 3.353e-02 0.2437 n n
|
||
|
|
4 10 0 9.395e-03 1.351e-02 0.2432 n n
|
||
|
|
5 4 0 6.831e-03 1.062e-02 0.2430 n n Subspace collapsed.
|
||
|
|
6 6 0 5.157e-03 8.633e-03 0.2429 n n
|
||
|
|
7 8 0 4.008e-03 7.259e-03 0.2429 n n
|
||
|
|
8 10 0 7.513e-03 1.456e-02 0.2426 n n
|
||
|
|
9 4 0 6.751e-03 1.286e-02 0.2424 n n Subspace collapsed.
|
||
|
|
10 6 0 1.135e-02 1.875e-02 0.2421 n n
|
||
|
|
11 8 0 3.407e-02 6.561e-02 0.2406 n n
|
||
|
|
12 10 0 4.195e-02 6.896e-02 0.2357 n n
|
||
|
|
13 4 0 2.157e-02 3.188e-02 0.2335 n n Subspace collapsed.
|
||
|
|
14 6 0 2.084e-02 3.358e-02 0.2323 n n
|
||
|
|
15 8 0 1.330e-02 2.428e-02 0.2319 n n
|
||
|
|
16 10 0 1.348e-02 2.683e-02 0.2318 n n
|
||
|
|
17 4 0 1.100e-02 2.198e-02 0.2318 n n Subspace collapsed.
|
||
|
|
18 6 0 1.520e-02 3.039e-02 0.2318 n n
|
||
|
|
19 8 0 1.074e-02 2.143e-02 0.2318 n n
|
||
|
|
20 10 0 1.454e-02 2.905e-02 0.2318 n n
|
||
|
|
21 4 0 8.922e-03 1.784e-02 0.2318 n n Subspace collapsed.
|
||
|
|
22 6 0 8.774e-03 1.755e-02 0.2318 n n
|
||
|
|
23 8 0 5.508e-03 1.102e-02 0.2318 n n
|
||
|
|
24 10 0 4.586e-03 9.169e-03 0.2318 n n
|
||
|
|
25 4 0 4.686e-03 9.371e-03 0.2318 n n Subspace collapsed.
|
||
|
|
26 6 0 5.009e-03 1.002e-02 0.2318 n n
|
||
|
|
27 8 0 3.628e-03 7.254e-03 0.2318 n n
|
||
|
|
28 10 0 4.104e-03 8.207e-03 0.2318 n n
|
||
|
|
29 4 0 2.632e-03 5.263e-03 0.2318 n n Subspace collapsed.
|
||
|
|
30 6 0 2.364e-03 4.727e-03 0.2317 n n
|
||
|
|
31 8 0 1.552e-03 3.105e-03 0.2317 n n
|
||
|
|
32 10 0 1.181e-03 2.363e-03 0.2317 n n
|
||
|
|
33 4 0 1.295e-03 2.589e-03 0.2317 n n Subspace collapsed.
|
||
|
|
34 6 0 1.299e-03 2.598e-03 0.2317 n n
|
||
|
|
35 8 0 9.727e-04 1.945e-03 0.2317 n n
|
||
|
|
36 10 0 1.069e-03 2.137e-03 0.2317 n n
|
||
|
|
37 4 0 6.850e-04 1.370e-03 0.2317 n n Subspace collapsed.
|
||
|
|
38 6 0 6.053e-04 1.211e-03 0.2317 n n
|
||
|
|
39 8 0 4.051e-04 8.102e-04 0.2317 n n
|
||
|
|
40 10 0 3.027e-04 6.054e-04 0.2317 n n
|
||
|
|
41 4 0 3.365e-04 6.730e-04 0.2317 n n Subspace collapsed.
|
||
|
|
42 6 0 3.335e-04 6.671e-04 0.2317 n n
|
||
|
|
43 8 0 2.523e-04 5.047e-04 0.2317 n n
|
||
|
|
44 10 0 2.756e-04 5.512e-04 0.2317 n n
|
||
|
|
45 4 0 1.763e-04 3.526e-04 0.2317 n n Subspace collapsed.
|
||
|
|
46 6 1 1.555e-04 3.110e-04 0.2317 n y
|
||
|
|
47 8 1 1.045e-04 2.091e-04 0.2317 n y
|
||
|
|
48 10 1 7.784e-05 1.557e-04 0.2317 n y
|
||
|
|
49 4 1 8.667e-05 1.733e-04 0.2317 n y Subspace collapsed.
|
||
|
|
50 6 1 8.584e-05 1.717e-04 0.2317 n y
|
||
|
|
51 8 1 6.506e-05 1.301e-04 0.2317 n y
|
||
|
|
52 10 1 7.097e-05 1.419e-04 0.2317 n y
|
||
|
|
53 4 1 4.532e-05 9.065e-05 0.2317 n y Subspace collapsed.
|
||
|
|
54 6 1 4.004e-05 8.009e-05 0.2317 n y
|
||
|
|
55 8 1 2.691e-05 5.382e-05 0.2317 n y
|
||
|
|
56 10 1 2.004e-05 4.008e-05 0.2317 n y
|
||
|
|
57 4 1 2.229e-05 4.458e-05 0.2317 n y Subspace collapsed.
|
||
|
|
58 6 1 2.212e-05 4.424e-05 0.2317 n y
|
||
|
|
59 8 1 1.675e-05 3.351e-05 0.2317 n y
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2317 a.u. (not converged)
|
||
|
|
State 1: excitation energy = 0.2318 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.054e-01 6.148e-01 0.3476 n n Guess.
|
||
|
|
1 4 0 8.679e-02 1.363e-01 0.2157 n n
|
||
|
|
2 6 0 3.639e-02 5.775e-02 0.2071 n n
|
||
|
|
3 8 0 9.933e-03 1.711e-02 0.2059 n n
|
||
|
|
4 10 0 2.657e-03 4.606e-03 0.2059 n n
|
||
|
|
5 4 0 1.076e-03 1.601e-03 0.2059 n n Subspace collapsed.
|
||
|
|
6 6 0 6.302e-04 1.151e-03 0.2059 n n
|
||
|
|
7 8 0 2.596e-04 4.724e-04 0.2059 n n
|
||
|
|
8 10 0 1.180e-04 2.231e-04 0.2059 n n
|
||
|
|
9 4 0 4.742e-05 8.931e-05 0.2059 n n Subspace collapsed.
|
||
|
|
10 6 0 2.713e-05 5.120e-05 0.2059 n n
|
||
|
|
11 8 0 1.042e-05 2.018e-05 0.2059 n n
|
||
|
|
12 10 0 8.062e-06 1.594e-05 0.2059 n n
|
||
|
|
13 4 0 2.587e-06 5.074e-06 0.2059 n n Subspace collapsed.
|
||
|
|
14 6 1 1.963e-06 3.903e-06 0.2059 y n
|
||
|
|
15 8 1 1.141e-06 2.274e-06 0.2059 y n
|
||
|
|
16 10 1 5.532e-07 1.104e-06 0.2059 y n
|
||
|
|
17 4 2 2.171e-07 4.336e-07 0.2059 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2059 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2869 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.054e-01 6.148e-01 0.3476 n n Guess.
|
||
|
|
1 4 0 8.679e-02 1.363e-01 0.2157 n n
|
||
|
|
2 6 0 3.639e-02 5.775e-02 0.2071 n n
|
||
|
|
3 8 0 9.933e-03 1.711e-02 0.2059 n n
|
||
|
|
4 10 0 2.657e-03 4.606e-03 0.2059 n n
|
||
|
|
5 4 0 1.076e-03 1.601e-03 0.2059 n n Subspace collapsed.
|
||
|
|
6 6 0 6.302e-04 1.151e-03 0.2059 n n
|
||
|
|
7 8 0 2.596e-04 4.724e-04 0.2059 n n
|
||
|
|
8 10 0 1.180e-04 2.231e-04 0.2059 n n
|
||
|
|
9 4 0 4.742e-05 8.931e-05 0.2059 n n Subspace collapsed.
|
||
|
|
10 6 0 2.713e-05 5.120e-05 0.2059 n n
|
||
|
|
11 8 0 1.042e-05 2.018e-05 0.2059 n n
|
||
|
|
12 10 0 8.062e-06 1.594e-05 0.2059 n n
|
||
|
|
13 4 0 2.587e-06 5.074e-06 0.2059 n n Subspace collapsed.
|
||
|
|
14 6 1 1.963e-06 3.903e-06 0.2059 y n
|
||
|
|
15 8 1 1.141e-06 2.274e-06 0.2059 y n
|
||
|
|
16 10 1 5.532e-07 1.104e-06 0.2059 y n
|
||
|
|
17 4 2 2.171e-07 4.336e-07 0.2059 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2059 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2869 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 4.14600e-07
|
||
|
|
|
||
|
|
Total energy: -154.3927900592 a.u.
|
||
|
|
Excitation energy: -0.043577 eV
|
||
|
|
|
||
|
|
Osc. strength: -0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9641, V2^2 = 0.0359
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6701
|
||
|
|
1 (B3g) A 1 (B3g) B -0.6701
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 1.38034e-07
|
||
|
|
|
||
|
|
Total energy: -154.3830484900 a.u.
|
||
|
|
Excitation energy: 0.221505 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9561, V2^2 = 0.0439
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B3g) B 0.6759
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6759
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 3.02258e-07
|
||
|
|
|
||
|
|
Total energy: -154.3318540786 a.u.
|
||
|
|
Excitation energy: 1.614575 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9240, V2^2 = 0.0760
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B 0.6702
|
||
|
|
1 (B3g) A 1 (B2g) B -0.6702
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 1.84424e-07
|
||
|
|
|
||
|
|
Total energy: -154.3228112949 a.u.
|
||
|
|
Excitation energy: 1.860642 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9442, V2^2 = 0.0558
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B 0.6781
|
||
|
|
1 (B2g) A 1 (B3g) B 0.6781
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 5 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2u R^2 = 2.38769e-08
|
||
|
|
|
||
|
|
Total energy: -154.1853239130 a.u.
|
||
|
|
Excitation energy: 5.601864 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9473, V2^2 = 0.0527
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 2 (B1u) B 0.7042
|
||
|
|
1 (B1u) A 1 (B2g) B 0.5950
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 6 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3u R^2 = 2.38770e-08
|
||
|
|
|
||
|
|
Total energy: -154.1853238217 a.u.
|
||
|
|
Excitation energy: 5.601866 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9473, V2^2 = 0.0527
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (B1u) B 0.7042
|
||
|
|
1 (B1u) A 1 (B3g) B -0.5950
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 7 (B1u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) Au R^2 = 3.35066e-05
|
||
|
|
|
||
|
|
Total energy: -154.1595220351 a.u.
|
||
|
|
Excitation energy: 6.303969 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9351, V2^2 = 0.0649
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B3u) A 1 (B2g) B -0.6607
|
||
|
|
3 (B2u) A 1 (B3g) B 0.6606
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 8 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Au R^2 = 9.26795e-08
|
||
|
|
|
||
|
|
Total energy: -154.1593926258 a.u.
|
||
|
|
Excitation energy: 6.307490 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9404, V2^2 = 0.0596
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B3g) B 0.6669
|
||
|
|
3 (B3u) A 1 (B2g) B 0.6668
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 9 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3g R^2 = 2.58359e-13
|
||
|
|
|
||
|
|
Total energy: -154.1569601538 a.u.
|
||
|
|
Excitation energy: 6.373681 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9397, V2^2 = 0.0603
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 6 (Ag ) B 0.9091
|
||
|
|
1 (B2g) A 7 (Ag ) B -0.2502
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 10 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2g R^2 = 2.58535e-13
|
||
|
|
|
||
|
|
Total energy: -154.1569600496 a.u.
|
||
|
|
Excitation energy: 6.373684 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9397, V2^2 = 0.0603
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 6 (Ag ) B 0.9091
|
||
|
|
1 (B3g) A 7 (Ag ) B 0.2502
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 11 (Au) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1u R^2 = 6.41214e-07
|
||
|
|
|
||
|
|
Total energy: -154.1448095205 a.u.
|
||
|
|
Excitation energy: 6.704317 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9311, V2^2 = 0.0689
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B2g) B 0.5175
|
||
|
|
3 (B3u) A 1 (B3g) B -0.5175
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 12 (Au) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1u R^2 = 1.13594e-03
|
||
|
|
|
||
|
|
Total energy: -154.1422428328 a.u.
|
||
|
|
Excitation energy: 6.774160 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9255, V2^2 = 0.0745
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B3u) A 1 (B3g) B -0.6214
|
||
|
|
3 (B2u) A 1 (B2g) B -0.6214
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 13 (B3g) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2g R^2 = 7.24440e-06
|
||
|
|
|
||
|
|
Total energy: -154.1273394948 a.u.
|
||
|
|
Excitation energy: 7.179700 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9340, V2^2 = 0.0660
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1g) A 1 (B2g) B 0.9259
|
||
|
|
1 (B1g) A 2 (B2g) B 0.1754
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 14 (B2g) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3g R^2 = 7.24380e-06
|
||
|
|
|
||
|
|
Total energy: -154.1273394097 a.u.
|
||
|
|
Excitation energy: 7.179703 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9340, V2^2 = 0.0660
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1g) A 1 (B3g) B 0.9259
|
||
|
|
1 (B1g) A 2 (B3g) B -0.1754
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 15 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2u R^2 = 4.33594e-07
|
||
|
|
|
||
|
|
Total energy: -154.1043385607 a.u.
|
||
|
|
Excitation energy: 7.805587 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8992, V2^2 = 0.1008
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1u) A 1 (B2g) B 0.7245
|
||
|
|
1 (B2g) A 2 (B1u) B -0.5791
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 16 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3u R^2 = 4.33595e-07
|
||
|
|
|
||
|
|
Total energy: -154.1043384256 a.u.
|
||
|
|
Excitation energy: 7.805591 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8992, V2^2 = 0.1008
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1u) A 1 (B3g) B -0.7245
|
||
|
|
1 (B3g) A 2 (B1u) B -0.5791
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 7293.40 s wall 495403.41 s
|
||
|
|
================================================================================
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289
|
||
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297
|
||
|
|
6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u
|
||
|
|
0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488
|
||
|
|
2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag
|
||
|
|
0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645
|
||
|
|
10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u
|
||
|
|
0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936
|
||
|
|
4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag
|
||
|
|
1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198
|
||
|
|
14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g
|
||
|
|
1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380
|
||
|
|
4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g
|
||
|
|
1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611
|
||
|
|
2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag
|
||
|
|
1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079
|
||
|
|
8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g
|
||
|
|
2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663
|
||
|
|
6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au
|
||
|
|
2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846
|
||
|
|
10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u
|
||
|
|
2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205
|
||
|
|
7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag
|
||
|
|
3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387
|
||
|
|
19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g
|
||
|
|
3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483
|
||
|
|
9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g
|
||
|
|
3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808
|
||
|
|
29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u
|
||
|
|
3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920
|
||
|
|
15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u
|
||
|
|
3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168
|
||
|
|
32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u
|
||
|
|
4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500
|
||
|
|
25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag
|
||
|
|
4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775
|
||
|
|
19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag
|
||
|
|
4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173
|
||
|
|
8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u
|
||
|
|
5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483
|
||
|
|
38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u
|
||
|
|
5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687
|
||
|
|
19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g
|
||
|
|
6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396
|
||
|
|
31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u
|
||
|
|
8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612
|
||
|
|
34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u
|
||
|
|
30.833
|
||
|
|
48 Ag
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.688 -0.534 -0.505 -0.505 -0.383
|
||
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305
|
||
|
|
1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u
|
||
|
|
0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509
|
||
|
|
5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag
|
||
|
|
0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636
|
||
|
|
10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u
|
||
|
|
0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919
|
||
|
|
8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g
|
||
|
|
0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172
|
||
|
|
3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u
|
||
|
|
1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371
|
||
|
|
6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u
|
||
|
|
1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543
|
||
|
|
12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g
|
||
|
|
1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906
|
||
|
|
5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u
|
||
|
|
1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636
|
||
|
|
14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag
|
||
|
|
2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810
|
||
|
|
24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g
|
||
|
|
2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109
|
||
|
|
17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g
|
||
|
|
3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344
|
||
|
|
12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u
|
||
|
|
3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491
|
||
|
|
4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au
|
||
|
|
3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809
|
||
|
|
10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au
|
||
|
|
3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917
|
||
|
|
22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u
|
||
|
|
3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169
|
||
|
|
23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u
|
||
|
|
4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337
|
||
|
|
12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g
|
||
|
|
4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706
|
||
|
|
13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g
|
||
|
|
4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158
|
||
|
|
17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag
|
||
|
|
5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484
|
||
|
|
28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u
|
||
|
|
5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121
|
||
|
|
29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag
|
||
|
|
6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211
|
||
|
|
42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag
|
||
|
|
8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984
|
||
|
|
33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag
|
||
|
|
17.617 17.617 30.836
|
||
|
|
35 B3u 35 B2u 48 Ag
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.212715 0.532003
|
||
|
|
2 C -0.212715 0.532010
|
||
|
|
3 C -0.212715 0.532003
|
||
|
|
4 C -0.212715 0.532010
|
||
|
|
5 H 0.212715 -0.032005
|
||
|
|
6 H 0.212715 -0.032008
|
||
|
|
7 H 0.212715 -0.032005
|
||
|
|
8 H 0.212715 -0.032008
|
||
|
|
--------------------------------------------------------
|
||
|
|
Sum of atomic charges = -0.000000
|
||
|
|
Sum of spin charges = 2.000000
|
||
|
|
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Cartesian Multipole Moments
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Charge (ESU x 10^10)
|
||
|
|
-0.0000
|
||
|
|
Dipole Moment (Debye)
|
||
|
|
X 0.0000 Y -0.0000 Z -0.0000
|
||
|
|
Tot 0.0000
|
||
|
|
Quadrupole Moments (Debye-Ang)
|
||
|
|
XX -21.5324 XY 0.0000 YY -21.5324
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.4120
|
||
|
|
Octopole Moments (Debye-Ang^2)
|
||
|
|
XXX 0.0000 XXY 0.0000 XYY 0.0000
|
||
|
|
YYY -0.0000 XXZ -0.0000 XYZ -0.0000
|
||
|
|
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
|
||
|
|
ZZZ -0.0000
|
||
|
|
Hexadecapole Moments (Debye-Ang^3)
|
||
|
|
XXXX -106.6415 XXXY 0.0000 XXYY -44.8096
|
||
|
|
XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054
|
||
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2103:16:512020MonDec2103:16:512020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@
|
||
|
|
|
||
|
|
Total job time: 495457.39s(wall), 7331.86s(cpu)
|
||
|
|
Mon Dec 21 03:16:51 2020
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|