1358 lines
76 KiB
Plaintext
1358 lines
76 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_adc3.inp
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qchem cbutadiene_rect_sf_adc3.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc3.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/
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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 Jan 5 10:56:26 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem31881//
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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-ADC3
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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 ccs
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C 2 ccd 1 ccc
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C 3 ccs 2 ccc 1 dihh
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H 1 hc 2 hccs 3 dihc
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H 2 hc 3 hccd 4 dihc
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H 3 hc 4 hccs 1 dihc
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H 4 hc 1 hccd 2 dihc
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ccs 1.566000
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ccd 1.343000
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hc 1.074000
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ccc 90.000
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hccs 134.910
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hccd 135.090
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dihh 0.000
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dihc 180.000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(3)
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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 0.7830000000 0.6715000000 -0.0000000000
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2 C -0.7830000000 0.6715000000 0.0000000000
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3 C -0.7830000000 -0.6715000000 0.0000000000
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4 C 0.7830000000 -0.6715000000 -0.0000000000
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5 H 1.5412388325 1.4321246597 -0.0000000000
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6 H -1.5412388325 1.4321246597 0.0000000000
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7 H -1.5412388325 -1.4321246597 0.0000000000
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8 H 1.5412388325 -1.4321246597 -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 = 98.88215601 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) 1.566000
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C ( 3) 2.063009 1.343000
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C ( 4) 1.343000 2.063009 1.566000
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H ( 5) 1.074000 2.445534 3.134856 2.236104
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H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
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H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
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H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
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H ( 7)
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H ( 8) 3.082478
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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 = 3.76E-05
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Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000145 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 -32.3473765355 4.70E-02
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2 -96.5468690892 1.97E-01
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3 -98.9259392322 1.94E-01
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4 -98.8704852287 1.94E-01
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5 -98.7924773034 1.94E-01
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6 -136.8896365817 4.16E-02
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7 -145.6617268318 3.90E-02
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8 -153.1245853138 8.85E-03
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9 -153.6421363421 1.73E-03
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10 -153.6662068476 2.25E-04
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11 -153.6668970928 7.89E-05
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12 -153.6669864601 1.09E-05
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13 -153.6669913963 2.32E-06
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14 -153.6669918807 7.37E-07
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15 -153.6669919480 2.01E-07
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16 -153.6669919593 2.92E-08
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17 -153.6669919610 1.33E-08
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18 -153.6669919621 4.69E-09 Convergence criterion met
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---------------------------------------
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<S^2> = 2.0179
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SCF time: CPU 20.30 s wall 21.85 s
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SCF energy in the final basis set = -153.66699196
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Total energy in the final basis set = -153.66699196
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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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| - 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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Alpha MOs, Unrestricted
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-- Occupied --
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-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316
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5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
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0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493
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7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
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0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699
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8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u
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0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935
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8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
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1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178
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9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
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1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405
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5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
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1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610
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4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g
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1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034
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5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g
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2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622
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16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u
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2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872
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18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u
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2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205
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|
|
7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag
|
||
|
|
3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
|
||
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
||
|
|
3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
|
||
|
|
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
|
||
|
|
3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
|
||
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
|
||
|
|
3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
|
||
|
|
24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
||
|
|
3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
|
||
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
||
|
|
4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
|
||
|
|
12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
|
||
|
|
4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
|
||
|
|
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
|
||
|
|
4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
|
||
|
|
14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
|
||
|
|
5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
|
||
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
|
||
|
|
5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
|
||
|
|
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
|
||
|
|
6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
|
||
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
||
|
|
8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
|
||
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
||
|
|
30.661
|
||
|
|
35 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.691 -0.554 -0.532 -0.449 -0.379
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
|
||
|
|
0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
|
||
|
|
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
|
||
|
|
0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
|
||
|
|
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
|
||
|
|
0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
|
||
|
|
2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
|
||
|
|
0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
|
||
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
|
||
|
|
1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
|
||
|
|
10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
||
|
|
1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
|
||
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
|
||
|
|
1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
|
||
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
|
||
|
|
1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
|
||
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
||
|
|
2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827
|
||
|
|
15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u
|
||
|
|
2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039
|
||
|
|
9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g
|
||
|
|
3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308
|
||
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
||
|
|
3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499
|
||
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
||
|
|
3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727
|
||
|
|
10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
||
|
|
3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917
|
||
|
|
9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
|
||
|
|
3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144
|
||
|
|
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u
|
||
|
|
4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332
|
||
|
|
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g
|
||
|
|
4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759
|
||
|
|
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
||
|
|
4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170
|
||
|
|
27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u
|
||
|
|
5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438
|
||
|
|
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
|
||
|
|
5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099
|
||
|
|
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
|
||
|
|
6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071
|
||
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
||
|
|
8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942
|
||
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
||
|
|
15.262 20.287 30.665
|
||
|
|
35 B3u 35 B2u 35 B1g
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.6669919621 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 101.764576, 84.616264, 20.473372]
|
||
|
|
Total <r^2> [a.u.]: 206.854213
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.6900445990 a.u.
|
||
|
|
Total energy: -154.3570365611 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 101.746554, 84.448512, 20.116544]
|
||
|
|
Total <r^2> [a.u.]: 206.311610
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(3) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.0253256217 a.u.
|
||
|
|
Total energy: -154.3823621828 a.u.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.709e-01 5.424e-01 0.1178 n n Guess.
|
||
|
|
1 4 0 8.935e-02 1.344e-01 0.0048 n n
|
||
|
|
2 6 0 2.789e-02 4.337e-02 -0.0051 n n
|
||
|
|
3 8 0 8.381e-03 1.348e-02 -0.0062 n n
|
||
|
|
4 10 0 2.426e-03 4.126e-03 -0.0063 n n
|
||
|
|
5 4 0 9.444e-04 1.707e-03 -0.0063 n n Subspace collapsed.
|
||
|
|
6 6 0 4.009e-04 7.349e-04 -0.0063 n n
|
||
|
|
7 8 0 1.218e-04 2.159e-04 -0.0063 n n
|
||
|
|
8 10 0 3.942e-05 6.137e-05 -0.0063 n n
|
||
|
|
9 4 0 1.600e-05 2.435e-05 -0.0063 n n Subspace collapsed.
|
||
|
|
10 6 0 7.983e-06 1.181e-05 -0.0063 n n
|
||
|
|
11 8 0 2.868e-06 4.131e-06 -0.0063 n n
|
||
|
|
12 10 0 9.873e-07 1.601e-06 -0.0063 n n
|
||
|
|
13 4 2 3.784e-07 5.898e-07 -0.0063 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0063 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0606 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.779e-01 5.361e-01 0.0696 n n Guess.
|
||
|
|
1 4 0 1.112e-01 1.707e-01 -0.0489 n n
|
||
|
|
2 6 0 3.988e-02 6.621e-02 -0.0586 n n
|
||
|
|
3 8 0 1.565e-02 2.833e-02 -0.0597 n n
|
||
|
|
4 10 0 5.271e-03 9.969e-03 -0.0598 n n
|
||
|
|
5 4 0 2.014e-03 3.859e-03 -0.0598 n n Subspace collapsed.
|
||
|
|
6 6 0 1.212e-03 2.384e-03 -0.0598 n n
|
||
|
|
7 8 0 1.035e-03 2.067e-03 -0.0598 n n
|
||
|
|
8 10 0 3.932e-04 7.857e-04 -0.0598 n n
|
||
|
|
9 4 0 1.580e-04 3.158e-04 -0.0598 n n Subspace collapsed.
|
||
|
|
10 6 0 1.252e-04 2.504e-04 -0.0598 n n
|
||
|
|
11 8 0 7.663e-05 1.533e-04 -0.0598 n n
|
||
|
|
12 10 1 3.773e-05 7.546e-05 -0.0598 y n
|
||
|
|
13 4 1 1.553e-05 3.106e-05 -0.0598 y n Subspace collapsed.
|
||
|
|
14 6 1 1.232e-05 2.463e-05 -0.0598 y n
|
||
|
|
15 8 1 8.241e-06 1.648e-05 -0.0598 y n
|
||
|
|
16 10 1 4.535e-06 9.070e-06 -0.0598 y n
|
||
|
|
17 4 1 1.910e-06 3.819e-06 -0.0598 y n Subspace collapsed.
|
||
|
|
18 6 1 1.539e-06 3.077e-06 -0.0598 y n
|
||
|
|
19 8 1 1.019e-06 2.038e-06 -0.0598 y n
|
||
|
|
20 10 1 5.052e-07 1.010e-06 -0.0598 y n
|
||
|
|
21 4 2 2.166e-07 4.332e-07 -0.0598 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0598 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0992 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.442e-01 5.784e-01 0.3247 n n Guess.
|
||
|
|
1 4 0 1.324e-01 1.874e-01 0.2385 n n
|
||
|
|
2 6 0 5.108e-02 7.560e-02 0.2172 n n
|
||
|
|
3 8 0 2.658e-02 3.829e-02 0.2135 n n
|
||
|
|
4 10 0 1.891e-02 2.931e-02 0.2123 n n
|
||
|
|
5 4 0 1.093e-02 1.597e-02 0.2119 n n Subspace collapsed.
|
||
|
|
6 6 0 1.903e-02 2.987e-02 0.2113 n n
|
||
|
|
7 8 0 1.349e-02 2.129e-02 0.2106 n n
|
||
|
|
8 10 0 7.062e-03 1.121e-02 0.2103 n n
|
||
|
|
9 4 0 3.744e-03 5.830e-03 0.2103 n n Subspace collapsed.
|
||
|
|
10 6 0 4.446e-03 6.761e-03 0.2102 n n
|
||
|
|
11 8 0 2.757e-03 4.304e-03 0.2102 n n
|
||
|
|
12 10 0 2.187e-03 3.537e-03 0.2102 n n
|
||
|
|
13 4 0 1.496e-03 2.457e-03 0.2102 n n Subspace collapsed.
|
||
|
|
14 6 0 1.839e-03 3.115e-03 0.2102 n n
|
||
|
|
15 8 0 1.174e-03 2.067e-03 0.2102 n n
|
||
|
|
16 10 0 1.296e-03 2.364e-03 0.2102 n n
|
||
|
|
17 4 0 6.826e-04 1.246e-03 0.2102 n n Subspace collapsed.
|
||
|
|
18 6 0 8.268e-04 1.519e-03 0.2102 n n
|
||
|
|
19 8 0 5.641e-04 1.055e-03 0.2102 n n
|
||
|
|
20 10 0 5.552e-04 1.056e-03 0.2102 n n
|
||
|
|
21 4 0 3.362e-04 6.400e-04 0.2102 n n Subspace collapsed.
|
||
|
|
22 6 0 4.715e-04 9.062e-04 0.2102 n n
|
||
|
|
23 8 0 3.197e-04 6.215e-04 0.2102 n n
|
||
|
|
24 10 0 3.696e-04 7.242e-04 0.2102 n n
|
||
|
|
25 4 0 2.096e-04 4.108e-04 0.2102 n n Subspace collapsed.
|
||
|
|
26 6 0 2.165e-04 4.252e-04 0.2102 n n
|
||
|
|
27 8 0 1.527e-04 3.011e-04 0.2102 n n
|
||
|
|
28 10 0 1.652e-04 3.266e-04 0.2102 n n
|
||
|
|
29 4 0 1.093e-04 2.163e-04 0.2102 n n Subspace collapsed.
|
||
|
|
30 6 0 1.531e-04 3.037e-04 0.2102 n n
|
||
|
|
31 8 0 9.966e-05 1.982e-04 0.2102 n n
|
||
|
|
32 10 0 1.292e-04 2.573e-04 0.2102 n n
|
||
|
|
33 4 0 6.480e-05 1.291e-04 0.2102 n n Subspace collapsed.
|
||
|
|
34 6 0 7.547e-05 1.504e-04 0.2102 n n
|
||
|
|
35 8 0 4.803e-05 9.577e-05 0.2102 n n
|
||
|
|
36 10 0 4.389e-05 8.757e-05 0.2102 n n
|
||
|
|
37 4 0 3.377e-05 6.738e-05 0.2102 n n Subspace collapsed.
|
||
|
|
38 6 0 4.434e-05 8.853e-05 0.2102 n n
|
||
|
|
39 8 0 2.988e-05 5.969e-05 0.2102 n n
|
||
|
|
40 10 0 3.581e-05 7.156e-05 0.2102 n n
|
||
|
|
41 4 0 1.960e-05 3.916e-05 0.2102 n n Subspace collapsed.
|
||
|
|
42 6 0 2.268e-05 4.533e-05 0.2102 n n
|
||
|
|
43 8 1 1.245e-05 2.488e-05 0.2102 y n
|
||
|
|
44 10 1 1.340e-05 2.678e-05 0.2102 y n
|
||
|
|
45 4 1 9.349e-06 1.869e-05 0.2102 y n Subspace collapsed.
|
||
|
|
46 6 1 1.351e-05 2.700e-05 0.2102 y n
|
||
|
|
47 8 1 8.191e-06 1.638e-05 0.2102 y n
|
||
|
|
48 10 1 1.086e-05 2.172e-05 0.2102 y n
|
||
|
|
49 4 1 5.740e-06 1.148e-05 0.2102 y n Subspace collapsed.
|
||
|
|
50 6 1 7.033e-06 1.406e-05 0.2102 y n
|
||
|
|
51 8 1 3.340e-06 6.680e-06 0.2102 y n
|
||
|
|
52 10 1 4.154e-06 8.307e-06 0.2102 y n
|
||
|
|
53 4 1 2.509e-06 5.018e-06 0.2102 y n Subspace collapsed.
|
||
|
|
54 6 1 4.041e-06 8.083e-06 0.2102 y n
|
||
|
|
55 8 1 2.341e-06 4.681e-06 0.2102 y n
|
||
|
|
56 10 1 3.244e-06 6.488e-06 0.2102 y n
|
||
|
|
57 4 1 1.587e-06 3.175e-06 0.2102 y n Subspace collapsed.
|
||
|
|
58 6 1 2.030e-06 4.060e-06 0.2102 y n
|
||
|
|
59 8 1 8.889e-07 1.778e-06 0.2102 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2102 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2174 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.810e-01 4.095e-01 0.2932 n n Guess.
|
||
|
|
1 4 0 8.906e-02 1.301e-01 0.2045 n n
|
||
|
|
2 6 0 3.595e-02 5.742e-02 0.1948 n n
|
||
|
|
3 8 0 1.697e-02 2.817e-02 0.1932 n n
|
||
|
|
4 10 0 7.668e-02 1.531e-01 0.1929 n n
|
||
|
|
5 4 0 6.325e-02 1.264e-01 0.1929 n n Subspace collapsed.
|
||
|
|
6 6 0 7.693e-02 1.537e-01 0.1928 n n
|
||
|
|
7 8 0 2.629e-02 5.230e-02 0.1927 n n
|
||
|
|
8 10 0 1.093e-02 2.170e-02 0.1927 n n
|
||
|
|
9 4 0 5.835e-03 1.157e-02 0.1927 n n Subspace collapsed.
|
||
|
|
10 6 0 3.272e-03 6.483e-03 0.1927 n n
|
||
|
|
11 8 0 1.644e-03 3.263e-03 0.1927 n n
|
||
|
|
12 10 0 8.105e-04 1.608e-03 0.1927 n n
|
||
|
|
13 4 0 3.645e-04 7.232e-04 0.1927 n n Subspace collapsed.
|
||
|
|
14 6 0 2.685e-04 5.321e-04 0.1927 n n
|
||
|
|
15 8 0 1.328e-04 2.635e-04 0.1927 n n
|
||
|
|
16 10 0 8.114e-05 1.611e-04 0.1927 n n
|
||
|
|
17 4 0 3.864e-05 7.673e-05 0.1927 n n Subspace collapsed.
|
||
|
|
18 6 0 2.167e-05 4.303e-05 0.1927 n n
|
||
|
|
19 8 0 1.107e-05 2.200e-05 0.1927 n n
|
||
|
|
20 10 0 7.890e-06 1.569e-05 0.1927 n n
|
||
|
|
21 4 1 3.576e-06 7.100e-06 0.1927 y n Subspace collapsed.
|
||
|
|
22 6 1 2.693e-06 5.349e-06 0.1927 y n
|
||
|
|
23 8 1 1.199e-06 2.383e-06 0.1927 y n
|
||
|
|
24 10 1 8.484e-07 1.687e-06 0.1927 y n
|
||
|
|
25 4 2 3.743e-07 7.445e-07 0.1927 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1927 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1998 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep Au ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.495e-01 5.694e-01 0.3012 n n Guess.
|
||
|
|
1 4 0 1.598e-01 2.329e-01 0.2082 n n
|
||
|
|
2 6 0 6.621e-02 1.090e-01 0.1640 n n
|
||
|
|
3 8 0 3.771e-02 5.769e-02 0.1544 n n
|
||
|
|
4 10 0 2.705e-02 4.359e-02 0.1514 n n
|
||
|
|
5 4 0 1.200e-02 1.852e-02 0.1506 n n Subspace collapsed.
|
||
|
|
6 6 0 1.799e-02 3.064e-02 0.1500 n n
|
||
|
|
7 8 0 1.381e-02 2.591e-02 0.1496 n n
|
||
|
|
8 10 0 7.330e-03 1.411e-02 0.1495 n n
|
||
|
|
9 4 0 4.003e-03 7.664e-03 0.1495 n n Subspace collapsed.
|
||
|
|
10 6 0 3.849e-03 7.456e-03 0.1495 n n
|
||
|
|
11 8 0 4.113e-03 8.132e-03 0.1495 n n
|
||
|
|
12 10 0 1.171e-02 2.339e-02 0.1495 n n
|
||
|
|
13 4 0 5.089e-03 1.017e-02 0.1495 n n Subspace collapsed.
|
||
|
|
14 6 0 5.532e-03 1.105e-02 0.1495 n n
|
||
|
|
15 8 0 5.842e-03 1.168e-02 0.1495 n n
|
||
|
|
16 10 0 1.090e-02 2.179e-02 0.1495 n n
|
||
|
|
17 4 0 5.684e-03 1.137e-02 0.1495 n n Subspace collapsed.
|
||
|
|
18 6 0 6.431e-03 1.286e-02 0.1495 n n
|
||
|
|
19 8 0 6.353e-03 1.271e-02 0.1495 n n
|
||
|
|
20 10 0 9.503e-03 1.901e-02 0.1495 n n
|
||
|
|
21 4 0 4.699e-03 9.398e-03 0.1495 n n Subspace collapsed.
|
||
|
|
22 6 0 5.983e-03 1.197e-02 0.1495 n n
|
||
|
|
23 8 0 5.375e-03 1.075e-02 0.1495 n n
|
||
|
|
24 10 0 7.978e-03 1.596e-02 0.1495 n n
|
||
|
|
25 4 0 4.516e-03 9.031e-03 0.1495 n n Subspace collapsed.
|
||
|
|
26 6 0 5.314e-03 1.063e-02 0.1495 n n
|
||
|
|
27 8 0 4.051e-03 8.103e-03 0.1495 n n
|
||
|
|
28 10 0 5.334e-03 1.067e-02 0.1495 n n
|
||
|
|
29 4 0 3.474e-03 6.948e-03 0.1495 n n Subspace collapsed.
|
||
|
|
30 6 0 4.566e-03 9.132e-03 0.1495 n n
|
||
|
|
31 8 0 3.307e-03 6.614e-03 0.1495 n n
|
||
|
|
32 10 0 4.484e-03 8.968e-03 0.1495 n n
|
||
|
|
33 4 0 2.759e-03 5.518e-03 0.1495 n n Subspace collapsed.
|
||
|
|
34 6 0 3.613e-03 7.225e-03 0.1495 n n
|
||
|
|
35 8 1 2.658e-03 5.316e-03 0.1495 y n
|
||
|
|
36 10 1 2.943e-03 5.886e-03 0.1495 y n
|
||
|
|
37 4 1 1.979e-03 3.958e-03 0.1495 y n Subspace collapsed.
|
||
|
|
38 6 1 2.775e-03 5.550e-03 0.1495 y n
|
||
|
|
39 8 1 1.916e-03 3.833e-03 0.1495 y n
|
||
|
|
40 10 1 2.438e-03 4.875e-03 0.1495 y n
|
||
|
|
41 4 1 1.543e-03 3.086e-03 0.1495 y n Subspace collapsed.
|
||
|
|
42 6 1 1.973e-03 3.946e-03 0.1495 y n
|
||
|
|
43 8 1 1.557e-03 3.113e-03 0.1495 y n
|
||
|
|
44 10 1 1.722e-03 3.443e-03 0.1495 y n
|
||
|
|
45 4 1 1.100e-03 2.199e-03 0.1495 y n Subspace collapsed.
|
||
|
|
46 6 1 1.470e-03 2.939e-03 0.1495 y n
|
||
|
|
47 8 1 1.039e-03 2.077e-03 0.1495 y n
|
||
|
|
48 10 1 1.397e-03 2.794e-03 0.1495 y n
|
||
|
|
49 4 1 8.408e-04 1.682e-03 0.1495 y n Subspace collapsed.
|
||
|
|
50 6 1 1.037e-03 2.074e-03 0.1495 y n
|
||
|
|
51 8 1 8.108e-04 1.622e-03 0.1495 y n
|
||
|
|
52 10 1 9.700e-04 1.940e-03 0.1495 y n
|
||
|
|
53 4 1 5.866e-04 1.173e-03 0.1495 y n Subspace collapsed.
|
||
|
|
54 6 1 7.898e-04 1.580e-03 0.1495 y n
|
||
|
|
55 8 1 5.390e-04 1.078e-03 0.1495 y n
|
||
|
|
56 10 1 8.050e-04 1.610e-03 0.1495 y n
|
||
|
|
57 4 1 4.625e-04 9.250e-04 0.1495 y n Subspace collapsed.
|
||
|
|
58 6 1 5.843e-04 1.169e-03 0.1495 y n
|
||
|
|
59 8 1 4.054e-04 8.108e-04 0.1495 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1495 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1701 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.328e-01 5.474e-01 0.3124 n n Guess.
|
||
|
|
1 4 0 1.537e-01 2.769e-01 0.2251 n n
|
||
|
|
2 6 0 5.428e-02 9.742e-02 0.2142 n n
|
||
|
|
3 8 0 2.556e-02 4.431e-02 0.2121 n n
|
||
|
|
4 10 0 1.404e-02 2.452e-02 0.2115 n n
|
||
|
|
5 4 0 9.161e-03 1.659e-02 0.2114 n n Subspace collapsed.
|
||
|
|
6 6 0 1.435e-02 2.588e-02 0.2112 n n
|
||
|
|
7 8 0 9.393e-03 1.584e-02 0.2110 n n
|
||
|
|
8 10 0 7.313e-03 1.179e-02 0.2108 n n
|
||
|
|
9 4 0 4.627e-03 7.351e-03 0.2107 n n Subspace collapsed.
|
||
|
|
10 6 0 3.683e-03 5.388e-03 0.2107 n n
|
||
|
|
11 8 0 2.300e-03 3.529e-03 0.2107 n n
|
||
|
|
12 10 0 2.583e-03 4.065e-03 0.2107 n n
|
||
|
|
13 4 0 1.837e-03 3.022e-03 0.2107 n n Subspace collapsed.
|
||
|
|
14 6 0 2.447e-03 4.086e-03 0.2106 n n
|
||
|
|
15 8 0 2.118e-03 3.752e-03 0.2106 n n
|
||
|
|
16 10 0 2.779e-03 5.113e-03 0.2106 n n
|
||
|
|
17 4 0 1.409e-03 2.601e-03 0.2106 n n Subspace collapsed.
|
||
|
|
18 6 0 1.526e-03 2.823e-03 0.2106 n n
|
||
|
|
19 8 0 1.029e-03 1.936e-03 0.2106 n n
|
||
|
|
20 10 0 1.601e-03 3.062e-03 0.2106 n n
|
||
|
|
21 4 0 8.263e-04 1.584e-03 0.2106 n n Subspace collapsed.
|
||
|
|
22 6 0 1.267e-03 2.443e-03 0.2106 n n
|
||
|
|
23 8 0 1.176e-03 2.298e-03 0.2106 n n
|
||
|
|
24 10 0 1.735e-03 3.428e-03 0.2106 n n
|
||
|
|
25 4 0 8.694e-04 1.717e-03 0.2106 n n Subspace collapsed.
|
||
|
|
26 6 0 9.767e-04 1.930e-03 0.2106 n n
|
||
|
|
27 8 0 6.012e-04 1.191e-03 0.2106 n n
|
||
|
|
28 10 0 9.956e-04 1.978e-03 0.2106 n n
|
||
|
|
29 4 0 5.224e-04 1.038e-03 0.2106 n n Subspace collapsed.
|
||
|
|
30 6 0 7.845e-04 1.560e-03 0.2106 n n
|
||
|
|
31 8 0 6.969e-04 1.389e-03 0.2106 n n
|
||
|
|
32 10 0 1.064e-03 2.124e-03 0.2106 n n
|
||
|
|
33 4 0 5.677e-04 1.133e-03 0.2106 n n Subspace collapsed.
|
||
|
|
34 6 0 6.063e-04 1.210e-03 0.2106 n n
|
||
|
|
35 8 0 3.811e-04 7.611e-04 0.2106 n n
|
||
|
|
36 10 0 5.844e-04 1.167e-03 0.2106 n n
|
||
|
|
37 4 0 3.302e-04 6.597e-04 0.2106 n n Subspace collapsed.
|
||
|
|
38 6 0 4.901e-04 9.793e-04 0.2106 n n
|
||
|
|
39 8 0 4.420e-04 8.836e-04 0.2106 n n
|
||
|
|
40 10 0 6.574e-04 1.314e-03 0.2106 n n
|
||
|
|
41 4 0 3.736e-04 7.470e-04 0.2106 n n Subspace collapsed.
|
||
|
|
42 6 0 3.834e-04 7.666e-04 0.2106 n n
|
||
|
|
43 8 0 2.416e-04 4.830e-04 0.2106 n n
|
||
|
|
44 10 0 3.601e-04 7.201e-04 0.2106 n n
|
||
|
|
45 4 0 2.087e-04 4.173e-04 0.2106 n n Subspace collapsed.
|
||
|
|
46 6 0 3.285e-04 6.570e-04 0.2106 n n
|
||
|
|
47 8 0 2.969e-04 5.936e-04 0.2106 n n
|
||
|
|
48 10 0 4.204e-04 8.408e-04 0.2106 n n
|
||
|
|
49 4 0 2.526e-04 5.052e-04 0.2106 n n Subspace collapsed.
|
||
|
|
50 6 0 2.578e-04 5.156e-04 0.2106 n n
|
||
|
|
51 8 0 1.492e-04 2.983e-04 0.2106 n n
|
||
|
|
52 10 0 2.405e-04 4.810e-04 0.2106 n n
|
||
|
|
53 4 0 1.320e-04 2.639e-04 0.2106 n n Subspace collapsed.
|
||
|
|
54 6 0 2.261e-04 4.522e-04 0.2106 n n
|
||
|
|
55 8 0 2.055e-04 4.111e-04 0.2106 n n
|
||
|
|
56 10 0 2.754e-04 5.508e-04 0.2106 n n
|
||
|
|
57 4 0 1.740e-04 3.480e-04 0.2106 n n Subspace collapsed.
|
||
|
|
58 6 0 1.776e-04 3.552e-04 0.2106 n n
|
||
|
|
59 8 1 9.270e-05 1.854e-04 0.2106 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2106 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2166 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.647e-01 5.430e-01 0.3752 n n Guess.
|
||
|
|
1 4 0 2.421e-01 3.936e-01 0.3483 n n
|
||
|
|
2 6 0 1.539e-01 2.329e-01 0.2424 n n
|
||
|
|
3 8 0 6.649e-02 1.100e-01 0.1833 n n
|
||
|
|
4 10 0 3.185e-02 4.995e-02 0.1742 n n
|
||
|
|
5 4 0 1.365e-02 2.220e-02 0.1732 n n Subspace collapsed.
|
||
|
|
6 6 0 1.484e-02 2.888e-02 0.1730 n n
|
||
|
|
7 8 0 1.021e-02 2.021e-02 0.1729 n n
|
||
|
|
8 10 0 5.986e-03 1.187e-02 0.1729 n n
|
||
|
|
9 4 0 4.961e-03 9.898e-03 0.1729 n n Subspace collapsed.
|
||
|
|
10 6 0 4.497e-03 8.984e-03 0.1729 n n
|
||
|
|
11 8 0 2.596e-03 5.189e-03 0.1729 n n
|
||
|
|
12 10 0 2.062e-03 4.123e-03 0.1729 n n
|
||
|
|
13 4 0 1.128e-03 2.255e-03 0.1729 n n Subspace collapsed.
|
||
|
|
14 6 0 1.307e-03 2.614e-03 0.1729 n n
|
||
|
|
15 8 0 9.301e-04 1.860e-03 0.1729 n n
|
||
|
|
16 10 0 6.783e-04 1.357e-03 0.1729 n n
|
||
|
|
17 4 0 5.014e-04 1.003e-03 0.1729 n n Subspace collapsed.
|
||
|
|
18 6 0 4.373e-04 8.746e-04 0.1729 n n
|
||
|
|
19 8 1 2.547e-04 5.093e-04 0.1729 y n
|
||
|
|
20 10 1 2.300e-04 4.601e-04 0.1729 y n
|
||
|
|
21 4 1 1.311e-04 2.622e-04 0.1729 y n Subspace collapsed.
|
||
|
|
22 6 1 1.378e-04 2.757e-04 0.1729 y n
|
||
|
|
23 8 1 9.783e-05 1.957e-04 0.1729 y n
|
||
|
|
24 10 1 8.437e-05 1.687e-04 0.1729 y n
|
||
|
|
25 4 1 5.396e-05 1.079e-04 0.1729 y n Subspace collapsed.
|
||
|
|
26 6 1 4.753e-05 9.506e-05 0.1729 y n
|
||
|
|
27 8 1 2.953e-05 5.906e-05 0.1729 y n
|
||
|
|
28 10 1 2.511e-05 5.022e-05 0.1729 y n
|
||
|
|
29 4 1 1.536e-05 3.072e-05 0.1729 y n Subspace collapsed.
|
||
|
|
30 6 1 1.445e-05 2.889e-05 0.1729 y n
|
||
|
|
31 8 1 1.008e-05 2.017e-05 0.1729 y n
|
||
|
|
32 10 1 1.025e-05 2.050e-05 0.1729 y n
|
||
|
|
33 4 1 5.498e-06 1.100e-05 0.1729 y n Subspace collapsed.
|
||
|
|
34 6 1 4.842e-06 9.684e-06 0.1729 y n
|
||
|
|
35 8 1 3.290e-06 6.581e-06 0.1729 y n
|
||
|
|
36 10 1 2.504e-06 5.008e-06 0.1729 y n
|
||
|
|
37 4 1 1.643e-06 3.285e-06 0.1729 y n Subspace collapsed.
|
||
|
|
38 6 1 1.427e-06 2.853e-06 0.1729 y n
|
||
|
|
39 7 1 1.021e-06 2.043e-06 0.1729 y n
|
||
|
|
40 8 1 1.094e-06 2.187e-06 0.1729 y n
|
||
|
|
41 9 1 5.512e-07 1.102e-06 0.1729 y n
|
||
|
|
42 10 2 2.321e-07 4.641e-07 0.1729 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1729 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2745 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.694e-01 5.522e-01 0.2955 n n Guess.
|
||
|
|
1 4 0 2.113e-01 3.236e-01 0.2244 n n
|
||
|
|
2 6 0 1.315e-01 2.154e-01 0.1257 n n
|
||
|
|
3 8 0 5.971e-02 1.017e-01 0.1052 n n
|
||
|
|
4 10 0 3.350e-02 6.236e-02 0.1020 n n
|
||
|
|
5 4 0 1.193e-02 2.224e-02 0.1017 n n Subspace collapsed.
|
||
|
|
6 6 0 1.556e-02 3.069e-02 0.1016 n n
|
||
|
|
7 8 0 2.067e-02 4.130e-02 0.1016 n n
|
||
|
|
8 10 0 2.442e-02 4.883e-02 0.1016 n n
|
||
|
|
9 4 0 1.399e-02 2.798e-02 0.1016 n n Subspace collapsed.
|
||
|
|
10 6 0 7.043e-03 1.409e-02 0.1016 n n
|
||
|
|
11 8 0 4.565e-03 9.129e-03 0.1016 n n
|
||
|
|
12 10 0 4.397e-03 8.795e-03 0.1016 n n
|
||
|
|
13 4 0 3.353e-03 6.706e-03 0.1016 n n Subspace collapsed.
|
||
|
|
14 6 0 3.942e-03 7.885e-03 0.1016 n n
|
||
|
|
15 8 0 3.515e-03 7.030e-03 0.1016 n n
|
||
|
|
16 10 0 3.316e-03 6.633e-03 0.1016 n n
|
||
|
|
17 4 1 1.729e-03 3.457e-03 0.1016 y n Subspace collapsed.
|
||
|
|
18 6 1 1.001e-03 2.001e-03 0.1016 y n
|
||
|
|
19 8 1 8.706e-04 1.741e-03 0.1016 y n
|
||
|
|
20 10 1 4.877e-04 9.753e-04 0.1016 y n
|
||
|
|
21 4 1 5.992e-04 1.198e-03 0.1016 y n Subspace collapsed.
|
||
|
|
22 6 1 5.279e-04 1.056e-03 0.1016 y n
|
||
|
|
23 8 1 5.017e-04 1.003e-03 0.1016 y n
|
||
|
|
24 10 1 4.399e-04 8.798e-04 0.1016 y n
|
||
|
|
25 4 1 2.023e-04 4.045e-04 0.1016 y n Subspace collapsed.
|
||
|
|
26 6 1 1.364e-04 2.728e-04 0.1016 y n
|
||
|
|
27 8 1 1.065e-04 2.130e-04 0.1016 y n
|
||
|
|
28 10 1 5.790e-05 1.158e-04 0.1016 y n
|
||
|
|
29 4 1 6.763e-05 1.353e-04 0.1016 y n Subspace collapsed.
|
||
|
|
30 6 1 6.106e-05 1.221e-04 0.1016 y n
|
||
|
|
31 8 1 6.242e-05 1.248e-04 0.1016 y n
|
||
|
|
32 10 1 5.339e-05 1.068e-04 0.1016 y n
|
||
|
|
33 4 1 2.215e-05 4.430e-05 0.1016 y n Subspace collapsed.
|
||
|
|
34 6 1 1.548e-05 3.096e-05 0.1016 y n
|
||
|
|
35 7 1 1.094e-05 2.188e-05 0.1016 y n
|
||
|
|
36 8 1 5.807e-06 1.161e-05 0.1016 y n
|
||
|
|
37 9 1 1.039e-05 2.078e-05 0.1016 y n
|
||
|
|
38 10 1 6.480e-06 1.296e-05 0.1016 y n
|
||
|
|
39 3 1 3.171e-06 6.341e-06 0.1016 y n Subspace collapsed.
|
||
|
|
40 4 1 2.262e-06 4.525e-06 0.1016 y n
|
||
|
|
41 5 1 1.696e-06 3.391e-06 0.1016 y n
|
||
|
|
42 6 1 1.248e-06 2.496e-06 0.1016 y n
|
||
|
|
43 7 1 1.396e-06 2.792e-06 0.1016 y n
|
||
|
|
44 8 1 1.096e-06 2.193e-06 0.1016 y n
|
||
|
|
45 9 1 8.673e-07 1.735e-06 0.1016 y n
|
||
|
|
46 10 1 5.206e-07 1.041e-06 0.1016 y n
|
||
|
|
47 3 2 2.532e-07 5.064e-07 0.1016 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1016 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1966 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 2.15568e-11
|
||
|
|
|
||
|
|
Total energy: -154.4421739536 a.u.
|
||
|
|
Excitation energy: -1.627561 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 = 0.9353, V2^2 = 0.0647
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B 0.9270
|
||
|
|
1 (B2g) A 1 (B3g) B 0.1794
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 4.74114e-07
|
||
|
|
|
||
|
|
Total energy: -154.3887101801 a.u.
|
||
|
|
Excitation energy: -0.172738 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 = 0.9227, V2^2 = 0.0773
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B -0.6649
|
||
|
|
1 (B3g) A 1 (B3g) B -0.6625
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 5.89825e-07
|
||
|
|
|
||
|
|
Total energy: -154.3217629145 a.u.
|
||
|
|
Excitation energy: 1.648990 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 = 0.9245, V2^2 = 0.0755
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B -0.6726
|
||
|
|
1 (B3g) A 1 (B3g) B 0.6708
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 4.33250e-07
|
||
|
|
|
||
|
|
Total energy: -154.2831295879 a.u.
|
||
|
|
Excitation energy: 2.700256 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 = 0.8662, V2^2 = 0.1338
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B -0.8888
|
||
|
|
1 (B2g) A 2 (B3g) B 0.1824
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 5 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2u R^2 = 4.85050e-13
|
||
|
|
|
||
|
|
Total energy: -154.2807637893 a.u.
|
||
|
|
Excitation energy: 2.764633 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 = 0.3504, V2^2 = 0.6496
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (Au ) B 0.4112
|
||
|
|
1 (B1u) A 1 (B2g) B 0.3789
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 6 (Au) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1u R^2 = 9.67146e-10
|
||
|
|
|
||
|
|
Total energy: -154.2328634092 a.u.
|
||
|
|
Excitation energy: 4.068069 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 = 0.8171, V2^2 = 0.1829
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B2g) B -0.8611
|
||
|
|
1 (B3g) A 3 (B2u) B 1 (B2g) B 1 (B3g) B 0.1557
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 7 (Au) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1u R^2 = 8.10849e-04
|
||
|
|
|
||
|
|
Total energy: -154.2122475398 a.u.
|
||
|
|
Excitation energy: 4.629055 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.0972, V2^2 = 0.9028
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 3 (B2u) B 1 (B2g) B 1 (B3g) B -0.3783
|
||
|
|
3 (B2u) A 1 (B2g) B -0.2516
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 8 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3u R^2 = 5.82955e-13
|
||
|
|
|
||
|
|
Total energy: -154.2094230965 a.u.
|
||
|
|
Excitation energy: 4.705912 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 = 0.3668, V2^2 = 0.6332
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (Au ) B 0.4034
|
||
|
|
1 (B1u) A 1 (B3g) B 0.4021
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 9 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2g R^2 = 7.91410e-08
|
||
|
|
|
||
|
|
Total energy: -154.1896647089 a.u.
|
||
|
|
Excitation energy: 5.243565 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 = 0.8996, V2^2 = 0.1004
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 5 (Ag ) B 0.9211
|
||
|
|
1 (B3g) A 9 (Ag ) B 0.1276
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 10 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2u R^2 = 5.06385e-07
|
||
|
|
|
||
|
|
Total energy: -154.1857524502 a.u.
|
||
|
|
Excitation energy: 5.350023 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 = 0.5839, V2^2 = 0.4161
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (Au ) B -0.5567
|
||
|
|
1 (B1u) A 1 (B2g) B -0.4718
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 11 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2g R^2 = 7.44489e-07
|
||
|
|
|
||
|
|
Total energy: -154.1825191559 a.u.
|
||
|
|
Excitation energy: 5.438005 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 = 0.0218, V2^2 = 0.9782
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B 0.4563
|
||
|
|
1 (B3g) A 5 (Ag ) B -0.1412
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 12 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3g R^2 = 1.13511e-08
|
||
|
|
|
||
|
|
Total energy: -154.1721847760 a.u.
|
||
|
|
Excitation energy: 5.719218 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 = 0.7133, V2^2 = 0.2867
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
4 (Ag ) A 1 (B2g) B 0.8136
|
||
|
|
1 (B3g) A 4 (Ag ) B 1 (B2g) B 1 (B3g) B -0.2035
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 13 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) Au R^2 = 7.60108e-07
|
||
|
|
|
||
|
|
Total energy: -154.1717363404 a.u.
|
||
|
|
Excitation energy: 5.731421 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 = 0.8073, V2^2 = 0.1927
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B2u) B 0.8598
|
||
|
|
1 (B3g) A 5 (B2u) B -0.1863
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 14 (B1u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Au R^2 = 1.85396e-04
|
||
|
|
|
||
|
|
Total energy: -154.1657572308 a.u.
|
||
|
|
Excitation energy: 5.894121 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.6890, V2^2 = 0.3110
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B3g) B -0.6918
|
||
|
|
3 (B3u) A 1 (B2g) B -0.3758
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 15 (B2g) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3g R^2 = 1.77776e-06
|
||
|
|
|
||
|
|
Total energy: -154.1649625525 a.u.
|
||
|
|
Excitation energy: 5.915745 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8182, V2^2 = 0.1818
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 3 (B1g) B -0.8398
|
||
|
|
1 (B3g) A 5 (B1g) B -0.2255
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 16 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3u R^2 = 4.64129e-07
|
||
|
|
|
||
|
|
Total energy: -154.1078910978 a.u.
|
||
|
|
Excitation energy: 7.468738 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 = 0.5634, V2^2 = 0.4366
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (Au ) B -0.5540
|
||
|
|
1 (B1u) A 1 (B3g) B -0.4310
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 14505.93 s wall 90610.37 s
|
||
|
|
================================================================================
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316
|
||
|
|
5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
|
||
|
|
0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493
|
||
|
|
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
|
||
|
|
0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699
|
||
|
|
8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u
|
||
|
|
0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935
|
||
|
|
8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
|
||
|
|
1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178
|
||
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
|
||
|
|
1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405
|
||
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
||
|
|
1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610
|
||
|
|
4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g
|
||
|
|
1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034
|
||
|
|
5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g
|
||
|
|
2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622
|
||
|
|
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u
|
||
|
|
2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872
|
||
|
|
18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u
|
||
|
|
2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205
|
||
|
|
7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag
|
||
|
|
3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
|
||
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
||
|
|
3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
|
||
|
|
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
|
||
|
|
3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
|
||
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
|
||
|
|
3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
|
||
|
|
24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
||
|
|
3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
|
||
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
||
|
|
4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
|
||
|
|
12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
|
||
|
|
4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
|
||
|
|
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
|
||
|
|
4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
|
||
|
|
14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
|
||
|
|
5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
|
||
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
|
||
|
|
5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
|
||
|
|
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
|
||
|
|
6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
|
||
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
||
|
|
8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
|
||
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
||
|
|
30.661
|
||
|
|
35 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.691 -0.554 -0.532 -0.449 -0.379
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
|
||
|
|
0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
|
||
|
|
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
|
||
|
|
0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
|
||
|
|
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
|
||
|
|
0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
|
||
|
|
2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
|
||
|
|
0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
|
||
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
|
||
|
|
1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
|
||
|
|
10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
||
|
|
1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
|
||
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
|
||
|
|
1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
|
||
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
|
||
|
|
1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
|
||
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
||
|
|
2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827
|
||
|
|
15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u
|
||
|
|
2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039
|
||
|
|
9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g
|
||
|
|
3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308
|
||
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
||
|
|
3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499
|
||
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
||
|
|
3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727
|
||
|
|
10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
||
|
|
3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917
|
||
|
|
9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
|
||
|
|
3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144
|
||
|
|
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u
|
||
|
|
4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332
|
||
|
|
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g
|
||
|
|
4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759
|
||
|
|
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
||
|
|
4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170
|
||
|
|
27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u
|
||
|
|
5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438
|
||
|
|
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
|
||
|
|
5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099
|
||
|
|
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
|
||
|
|
6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071
|
||
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
||
|
|
8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942
|
||
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
||
|
|
15.262 20.287 30.665
|
||
|
|
35 B3u 35 B2u 35 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.211034 0.532364
|
||
|
|
2 C -0.211034 0.532364
|
||
|
|
3 C -0.211034 0.532364
|
||
|
|
4 C -0.211034 0.532364
|
||
|
|
5 H 0.211034 -0.032364
|
||
|
|
6 H 0.211034 -0.032364
|
||
|
|
7 H 0.211034 -0.032364
|
||
|
|
8 H 0.211034 -0.032364
|
||
|
|
--------------------------------------------------------
|
||
|
|
Sum of atomic charges = 0.000000
|
||
|
|
Sum of spin charges = 2.000000
|
||
|
|
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Cartesian Multipole Moments
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Charge (ESU x 10^10)
|
||
|
|
-0.0000
|
||
|
|
Dipole Moment (Debye)
|
||
|
|
X 0.0000 Y 0.0000 Z 0.0000
|
||
|
|
Tot 0.0000
|
||
|
|
Quadrupole Moments (Debye-Ang)
|
||
|
|
XX -20.5634 XY -0.0000 YY -22.4269
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.5374
|
||
|
|
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 -132.2124 XXXY -0.0000 XXYY -31.4421
|
||
|
|
XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859
|
||
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedJan612:07:012021WedJan612:07:012021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@
|
||
|
|
|
||
|
|
Total job time: 90634.32s(wall), 14527.41s(cpu)
|
||
|
|
Wed Jan 6 12:07:01 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|