1235 lines
68 KiB
Plaintext
1235 lines
68 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_adc2.inp
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qchem cbutadiene_rect_sf_adc2.inp_39052.0 /mnt/beegfs/tmpdir/qchem39052/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc2.inp_39052.0 /mnt/beegfs/tmpdir/qchem39052/
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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 Mon Dec 21 09:25:34 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem39052//
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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 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(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 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 20.20 s wall 20.77 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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| - libvmm - 1.3-trunk |
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| Authors: |
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| Evgeny Epifanovsky, Ilya Kaliman |
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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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| - 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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-11.251 -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
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3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
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17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
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3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
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7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
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3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
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23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
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3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
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24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
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3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
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23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
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4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
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12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
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4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
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27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
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4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
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14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
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5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
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26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
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5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
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29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
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6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
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30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
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8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
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33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
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30.661
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35 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.691 -0.554 -0.532 -0.449 -0.379
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2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
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-- Virtual --
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0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
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1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
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0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
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6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
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0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
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8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
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0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
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2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
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0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
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3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
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1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
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10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
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1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
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10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
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1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
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5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
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1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
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14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
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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
|
|
--------------------------------------------------------------------------------
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 4.009e-01 5.920e-01 0.1302 n n Guess.
|
|
1 4 0 6.040e-02 9.173e-02 0.0130 n n
|
|
2 6 0 2.356e-02 3.627e-02 0.0089 n n
|
|
3 8 0 3.652e-03 5.781e-03 0.0084 n n
|
|
4 10 0 7.103e-04 1.160e-03 0.0084 n n
|
|
5 4 0 2.182e-04 3.266e-04 0.0084 n n Subspace collapsed.
|
|
6 6 0 5.813e-05 8.795e-05 0.0084 n n
|
|
7 8 0 1.658e-05 2.539e-05 0.0084 n n
|
|
8 10 0 5.529e-06 9.327e-06 0.0084 n n
|
|
9 4 0 2.714e-06 5.114e-06 0.0084 n n Subspace collapsed.
|
|
10 6 1 1.186e-06 2.275e-06 0.0084 y n
|
|
11 8 2 3.214e-07 6.085e-07 0.0084 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.0084 a.u. (converged)
|
|
State 1: excitation energy = 0.0683 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 4.134e-01 5.948e-01 0.0823 n n Guess.
|
|
1 4 0 8.228e-02 1.223e-01 -0.0430 n n
|
|
2 6 0 3.156e-02 5.129e-02 -0.0487 n n
|
|
3 8 0 6.718e-03 1.143e-02 -0.0493 n n
|
|
4 10 0 1.181e-03 2.016e-03 -0.0493 n n
|
|
5 4 0 5.111e-04 8.239e-04 -0.0493 n n Subspace collapsed.
|
|
6 6 0 2.232e-04 4.192e-04 -0.0493 n n
|
|
7 8 0 1.481e-04 2.915e-04 -0.0493 n n
|
|
8 10 0 4.118e-05 8.150e-05 -0.0493 n n
|
|
9 4 0 2.423e-05 4.830e-05 -0.0493 n n Subspace collapsed.
|
|
10 6 0 1.226e-05 2.448e-05 -0.0493 n n
|
|
11 8 1 8.185e-06 1.637e-05 -0.0493 y n
|
|
12 10 1 3.693e-06 7.386e-06 -0.0493 y n
|
|
13 4 1 1.203e-06 2.405e-06 -0.0493 y n Subspace collapsed.
|
|
14 6 1 9.627e-07 1.925e-06 -0.0493 y n
|
|
15 8 1 6.193e-07 1.239e-06 -0.0493 y n
|
|
16 10 2 2.335e-07 4.670e-07 -0.0493 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = -0.0493 a.u. (converged)
|
|
State 1: excitation energy = 0.1065 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B2g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.796e-01 6.314e-01 0.3401 n n Guess.
|
|
1 4 0 9.964e-02 1.427e-01 0.2339 n n
|
|
2 6 0 3.236e-02 4.660e-02 0.2259 n n
|
|
3 8 0 1.730e-02 2.565e-02 0.2242 n n
|
|
4 10 0 6.064e-03 8.765e-03 0.2239 n n
|
|
5 4 0 4.372e-03 6.553e-03 0.2239 n n Subspace collapsed.
|
|
6 6 0 1.952e-03 2.845e-03 0.2238 n n
|
|
7 8 0 1.743e-03 2.648e-03 0.2238 n n
|
|
8 10 0 8.780e-04 1.435e-03 0.2238 n n
|
|
9 4 0 4.005e-04 6.729e-04 0.2238 n n Subspace collapsed.
|
|
10 6 0 2.920e-04 4.941e-04 0.2238 n n
|
|
11 8 0 1.605e-04 2.756e-04 0.2238 n n
|
|
12 10 0 1.155e-04 2.025e-04 0.2238 n n
|
|
13 4 0 6.133e-05 1.064e-04 0.2238 n n Subspace collapsed.
|
|
14 6 0 5.550e-05 9.806e-05 0.2238 n n
|
|
15 8 0 2.944e-05 5.249e-05 0.2238 n n
|
|
16 10 0 2.314e-05 4.164e-05 0.2238 n n
|
|
17 4 0 1.162e-05 2.098e-05 0.2238 n n Subspace collapsed.
|
|
18 6 0 8.703e-06 1.578e-05 0.2238 n n
|
|
19 8 0 4.453e-06 8.157e-06 0.2238 n n
|
|
20 10 0 3.894e-06 7.170e-06 0.2238 n n
|
|
21 4 0 1.983e-06 3.659e-06 0.2238 n n Subspace collapsed.
|
|
22 6 0 1.748e-06 3.240e-06 0.2238 n n
|
|
23 8 1 8.845e-07 1.652e-06 0.2238 y n
|
|
24 10 1 7.327e-07 1.374e-06 0.2238 y n
|
|
25 4 2 3.757e-07 7.061e-07 0.2238 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2238 a.u. (converged)
|
|
State 1: excitation energy = 0.2295 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B3g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.126e-01 4.511e-01 0.3084 n n Guess.
|
|
1 4 0 6.387e-02 9.142e-02 0.2058 n n
|
|
2 6 0 1.974e-02 3.094e-02 0.2020 n n
|
|
3 8 0 1.205e-02 2.124e-02 0.2011 n n
|
|
4 10 0 7.909e-03 1.542e-02 0.2011 n n
|
|
5 4 0 6.568e-03 1.293e-02 0.2010 n n Subspace collapsed.
|
|
6 6 0 6.255e-03 1.246e-02 0.2010 n n
|
|
7 8 0 7.495e-03 1.497e-02 0.2010 n n
|
|
8 10 0 5.739e-03 1.148e-02 0.2010 n n
|
|
9 4 0 3.278e-03 6.556e-03 0.2010 n n Subspace collapsed.
|
|
10 6 0 2.382e-03 4.763e-03 0.2010 n n
|
|
11 8 0 1.771e-03 3.542e-03 0.2010 n n
|
|
12 10 0 1.152e-03 2.305e-03 0.2010 n n
|
|
13 4 0 1.004e-03 2.009e-03 0.2010 n n Subspace collapsed.
|
|
14 6 0 1.164e-03 2.327e-03 0.2010 n n
|
|
15 8 0 1.018e-03 2.036e-03 0.2010 n n
|
|
16 10 1 9.567e-04 1.913e-03 0.2010 y n
|
|
17 4 1 6.074e-04 1.215e-03 0.2010 y n Subspace collapsed.
|
|
18 6 1 4.633e-04 9.265e-04 0.2010 y n
|
|
19 8 1 2.698e-04 5.397e-04 0.2010 y n
|
|
20 10 1 2.466e-04 4.931e-04 0.2010 y n
|
|
21 4 1 1.896e-04 3.792e-04 0.2010 y n Subspace collapsed.
|
|
22 6 1 2.584e-04 5.168e-04 0.2010 y n
|
|
23 8 1 2.061e-04 4.122e-04 0.2010 y n
|
|
24 10 1 1.890e-04 3.780e-04 0.2010 y n
|
|
25 4 1 1.238e-04 2.475e-04 0.2010 y n Subspace collapsed.
|
|
26 6 1 1.135e-04 2.269e-04 0.2010 y n
|
|
27 8 1 5.502e-05 1.100e-04 0.2010 y n
|
|
28 10 1 5.725e-05 1.145e-04 0.2010 y n
|
|
29 4 1 3.941e-05 7.881e-05 0.2010 y n Subspace collapsed.
|
|
30 6 1 6.343e-05 1.269e-04 0.2010 y n
|
|
31 8 1 4.902e-05 9.805e-05 0.2010 y n
|
|
32 10 1 4.281e-05 8.562e-05 0.2010 y n
|
|
33 4 1 2.838e-05 5.676e-05 0.2010 y n Subspace collapsed.
|
|
34 6 1 2.764e-05 5.528e-05 0.2010 y n
|
|
35 8 1 1.230e-05 2.459e-05 0.2010 y n
|
|
36 10 1 1.360e-05 2.720e-05 0.2010 y n
|
|
37 3 1 9.340e-06 1.868e-05 0.2010 y n Subspace collapsed.
|
|
38 4 1 1.522e-05 3.044e-05 0.2010 y n
|
|
39 5 1 1.143e-05 2.286e-05 0.2010 y n
|
|
40 6 1 1.011e-05 2.022e-05 0.2010 y n
|
|
41 7 1 5.846e-06 1.169e-05 0.2010 y n
|
|
42 8 1 2.508e-06 5.017e-06 0.2010 y n
|
|
43 9 1 1.727e-06 3.453e-06 0.2010 y n
|
|
44 10 1 1.255e-06 2.509e-06 0.2010 y n
|
|
45 3 1 1.164e-06 2.328e-06 0.2010 y n Subspace collapsed.
|
|
46 4 1 1.141e-06 2.281e-06 0.2010 y n
|
|
47 5 1 1.114e-06 2.229e-06 0.2010 y n
|
|
48 6 1 5.344e-07 1.069e-06 0.2010 y n
|
|
49 7 2 2.685e-07 5.370e-07 0.2010 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2010 a.u. (converged)
|
|
State 1: excitation energy = 0.2827 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep Au ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.840e-01 6.169e-01 0.3165 n n Guess.
|
|
1 4 0 1.375e-01 2.294e-01 0.1712 n n
|
|
2 6 0 3.914e-02 6.294e-02 0.1618 n n
|
|
3 8 0 3.046e-02 5.621e-02 0.1602 n n
|
|
4 10 0 1.355e-02 2.622e-02 0.1599 n n
|
|
5 4 0 7.803e-03 1.532e-02 0.1599 n n Subspace collapsed.
|
|
6 6 0 3.468e-03 6.842e-03 0.1599 n n
|
|
7 8 0 2.658e-03 5.262e-03 0.1599 n n
|
|
8 10 0 1.403e-03 2.785e-03 0.1599 n n
|
|
9 4 0 4.271e-04 8.460e-04 0.1599 n n Subspace collapsed.
|
|
10 6 0 2.492e-04 4.939e-04 0.1599 n n
|
|
11 8 0 1.360e-04 2.702e-04 0.1599 n n
|
|
12 10 0 8.286e-05 1.651e-04 0.1599 n n
|
|
13 4 0 4.716e-05 9.405e-05 0.1599 n n Subspace collapsed.
|
|
14 6 0 3.042e-05 6.072e-05 0.1599 n n
|
|
15 8 0 1.298e-05 2.592e-05 0.1599 n n
|
|
16 10 0 1.032e-05 2.062e-05 0.1599 n n
|
|
17 4 1 4.164e-06 8.316e-06 0.1599 y n Subspace collapsed.
|
|
18 6 1 2.472e-06 4.937e-06 0.1599 y n
|
|
19 8 1 1.163e-06 2.325e-06 0.1599 y n
|
|
20 10 1 6.901e-07 1.379e-06 0.1599 y n
|
|
21 4 1 5.437e-07 1.087e-06 0.1599 y n Subspace collapsed.
|
|
22 6 2 3.252e-07 6.502e-07 0.1599 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1599 a.u. (converged)
|
|
State 1: excitation energy = 0.1872 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.677e-01 5.994e-01 0.3280 n n Guess.
|
|
1 4 0 1.622e-01 3.015e-01 0.2282 n n
|
|
2 6 0 3.925e-02 7.000e-02 0.2218 n n
|
|
3 8 0 2.018e-02 3.516e-02 0.2204 n n
|
|
4 10 0 8.023e-03 1.417e-02 0.2202 n n
|
|
5 4 0 5.630e-03 1.058e-02 0.2202 n n Subspace collapsed.
|
|
6 6 0 8.143e-03 1.614e-02 0.2201 n n
|
|
7 8 0 4.675e-03 9.291e-03 0.2201 n n
|
|
8 10 0 3.562e-03 7.080e-03 0.2201 n n
|
|
9 4 0 1.525e-03 3.016e-03 0.2201 n n Subspace collapsed.
|
|
10 6 0 2.118e-03 4.197e-03 0.2201 n n
|
|
11 8 0 8.813e-04 1.740e-03 0.2201 n n
|
|
12 10 0 7.768e-04 1.539e-03 0.2201 n n
|
|
13 4 0 4.300e-04 8.536e-04 0.2201 n n Subspace collapsed.
|
|
14 6 0 7.387e-04 1.471e-03 0.2201 n n
|
|
15 8 0 3.326e-04 6.629e-04 0.2201 n n
|
|
16 10 0 4.179e-04 8.331e-04 0.2201 n n
|
|
17 4 0 1.506e-04 3.000e-04 0.2201 n n Subspace collapsed.
|
|
18 6 0 2.238e-04 4.458e-04 0.2201 n n
|
|
19 8 0 8.936e-05 1.781e-04 0.2201 n n
|
|
20 10 0 1.030e-04 2.053e-04 0.2201 n n
|
|
21 4 0 5.550e-05 1.107e-04 0.2201 n n Subspace collapsed.
|
|
22 6 0 8.641e-05 1.724e-04 0.2201 n n
|
|
23 8 0 4.616e-05 9.214e-05 0.2201 n n
|
|
24 10 0 5.763e-05 1.150e-04 0.2201 n n
|
|
25 4 0 1.790e-05 3.573e-05 0.2201 n n Subspace collapsed.
|
|
26 6 0 2.799e-05 5.588e-05 0.2201 n n
|
|
27 8 0 1.162e-05 2.321e-05 0.2201 n n
|
|
28 10 0 1.406e-05 2.809e-05 0.2201 n n
|
|
29 4 1 6.599e-06 1.318e-05 0.2201 y n Subspace collapsed.
|
|
30 6 1 9.463e-06 1.890e-05 0.2201 y n
|
|
31 8 1 5.993e-06 1.197e-05 0.2201 y n
|
|
32 10 1 8.493e-06 1.697e-05 0.2201 y n
|
|
33 4 1 2.335e-06 4.665e-06 0.2201 y n Subspace collapsed.
|
|
34 6 1 3.622e-06 7.238e-06 0.2201 y n
|
|
35 8 1 1.165e-06 2.328e-06 0.2201 y n
|
|
36 10 1 2.463e-06 4.923e-06 0.2201 y n
|
|
37 4 1 6.501e-07 1.299e-06 0.2201 y n Subspace collapsed.
|
|
38 6 1 1.834e-06 3.665e-06 0.2201 y n
|
|
39 8 1 8.155e-07 1.630e-06 0.2201 y n
|
|
40 10 1 1.339e-06 2.677e-06 0.2201 y n
|
|
41 4 2 3.898e-07 7.791e-07 0.2201 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2201 a.u. (converged)
|
|
State 1: excitation energy = 0.2261 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B2u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 4.070e-01 6.204e-01 0.3852 n n Guess.
|
|
1 4 0 8.809e-02 1.410e-01 0.2523 n n
|
|
2 6 0 3.787e-02 5.962e-02 0.2435 n n
|
|
3 8 0 1.152e-02 1.888e-02 0.2421 n n
|
|
4 10 0 2.942e-03 5.066e-03 0.2420 n n
|
|
5 4 0 1.300e-03 2.052e-03 0.2420 n n Subspace collapsed.
|
|
6 6 0 8.330e-04 1.406e-03 0.2420 n n
|
|
7 8 0 4.730e-04 8.643e-04 0.2420 n n
|
|
8 10 0 2.259e-04 4.124e-04 0.2420 n n
|
|
9 4 0 1.131e-04 2.151e-04 0.2420 n n Subspace collapsed.
|
|
10 6 0 6.886e-05 1.268e-04 0.2420 n n
|
|
11 8 0 3.174e-05 6.065e-05 0.2420 n n
|
|
12 10 0 2.616e-05 5.154e-05 0.2420 n n
|
|
13 4 0 8.971e-06 1.730e-05 0.2420 n n Subspace collapsed.
|
|
14 6 0 8.859e-06 1.755e-05 0.2420 n n
|
|
15 8 1 4.835e-06 9.625e-06 0.2420 y n
|
|
16 10 1 3.130e-06 6.235e-06 0.2420 y n
|
|
17 4 1 1.695e-06 3.383e-06 0.2420 y n Subspace collapsed.
|
|
18 6 1 1.390e-06 2.776e-06 0.2420 y n
|
|
19 8 1 5.852e-07 1.169e-06 0.2420 y n
|
|
20 10 1 5.365e-07 1.073e-06 0.2420 y n
|
|
21 4 2 1.971e-07 3.940e-07 0.2420 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2420 a.u. (converged)
|
|
State 1: excitation energy = 0.3139 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B3u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 4.052e-01 6.124e-01 0.3074 n n Guess.
|
|
1 4 0 8.172e-02 1.301e-01 0.1755 n n
|
|
2 6 0 3.127e-02 4.580e-02 0.1670 n n
|
|
3 8 0 7.557e-03 1.191e-02 0.1660 n n
|
|
4 10 0 2.085e-03 3.358e-03 0.1660 n n
|
|
5 4 0 8.990e-04 1.537e-03 0.1660 n n Subspace collapsed.
|
|
6 6 0 4.088e-04 6.586e-04 0.1660 n n
|
|
7 8 0 1.521e-04 2.464e-04 0.1660 n n
|
|
8 10 0 7.086e-05 1.323e-04 0.1660 n n
|
|
9 4 0 3.504e-05 6.705e-05 0.1660 n n Subspace collapsed.
|
|
10 6 0 1.939e-05 3.739e-05 0.1660 n n
|
|
11 8 0 9.595e-06 1.898e-05 0.1660 n n
|
|
12 10 0 5.126e-06 1.020e-05 0.1660 n n
|
|
13 4 1 1.458e-06 2.869e-06 0.1660 y n Subspace collapsed.
|
|
14 6 1 8.438e-07 1.674e-06 0.1660 y n
|
|
15 8 2 3.956e-07 7.875e-07 0.1660 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1660 a.u. (converged)
|
|
State 1: excitation energy = 0.2510 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Excited State Summary
|
|
--------------------------------------------------------------------------------
|
|
Performing a spin-flip ADC calculation
|
|
--------------------------------------------------------------------------------
|
|
|
|
Excited state 1 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Ag R^2 = 1.18304e-09
|
|
|
|
Total energy: -154.4063657318 a.u.
|
|
Excitation energy: -1.342315 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 (B2g) B 0.9364
|
|
1 (B2g) A 1 (B3g) B 0.1857
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 2 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1g R^2 = 2.06960e-07
|
|
|
|
Total energy: -154.3486069234 a.u.
|
|
Excitation energy: 0.229382 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 = 0.9544, V2^2 = 0.0456
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B 0.6758
|
|
1 (B3g) A 1 (B3g) B 0.6748
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 3 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1g R^2 = 6.08491e-07
|
|
|
|
Total energy: -154.2887391211 a.u.
|
|
Excitation energy: 1.858468 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 = 0.9423, V2^2 = 0.0577
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B -0.6790
|
|
1 (B3g) A 1 (B3g) B 0.6761
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 4 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 3 (-) Ag R^2 = 4.67017e-07
|
|
|
|
Total energy: -154.2504964564 a.u.
|
|
Excitation energy: 2.899104 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 = 0.9282, V2^2 = 0.0718
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) B 0.9188
|
|
1 (B2g) A 2 (B3g) B -0.1931
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 5 (Au) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1u R^2 = 1.63772e-08
|
|
|
|
Total energy: -154.1971393347 a.u.
|
|
Excitation energy: 4.351025 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 = 0.9383, V2^2 = 0.0617
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
3 (B2u) A 1 (B2g) B -0.9145
|
|
1 (B3g) A 5 (B3u) B -0.1727
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 6 (B3u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B2u R^2 = 7.67526e-08
|
|
|
|
Total energy: -154.1910761354 a.u.
|
|
Excitation energy: 4.516013 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 = 0.9433, V2^2 = 0.0567
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (Au ) B 0.6943
|
|
1 (B1u) A 1 (B2g) B 0.6093
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 7 (Au) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1u R^2 = 6.50171e-07
|
|
|
|
Total energy: -154.1697929750 a.u.
|
|
Excitation energy: 5.095157 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 = 0.9427, V2^2 = 0.0573
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 4 (B3u) B -0.7415
|
|
1 (B3g) A 5 (B3u) B 0.5164
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 8 (B3g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B2g R^2 = 7.02001e-13
|
|
|
|
Total energy: -154.1560023298 a.u.
|
|
Excitation energy: 5.470420 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 = 0.9419, V2^2 = 0.0581
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 5 (Ag ) B 0.9448
|
|
1 (B3g) A 9 (Ag ) B 0.1313
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 9 (B1u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) Au R^2 = 2.37890e-08
|
|
|
|
Total energy: -154.1369039291 a.u.
|
|
Excitation energy: 5.990114 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 = 0.9420, V2^2 = 0.0580
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 4 (B2u) B 0.9319
|
|
1 (B3g) A 5 (B2u) B -0.1948
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 10 (B2g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B3g R^2 = 2.57249e-07
|
|
|
|
Total energy: -154.1332155189 a.u.
|
|
Excitation energy: 6.090480 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 = 0.9395, V2^2 = 0.0605
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
4 (Ag ) A 1 (B2g) B 0.7544
|
|
1 (B3g) A 3 (B1g) B 0.5391
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 11 (B1u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Au R^2 = 7.79145e-07
|
|
|
|
Total energy: -154.1309048541 a.u.
|
|
Excitation energy: 6.153357 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 = 0.9384, V2^2 = 0.0616
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
3 (B2u) A 1 (B3g) B 0.8402
|
|
3 (B3u) A 1 (B2g) B 0.4201
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 12 (B2g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B3g R^2 = 7.06068e-07
|
|
|
|
Total energy: -154.1275514288 a.u.
|
|
Excitation energy: 6.244608 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 = 0.9382, V2^2 = 0.0618
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 3 (B1g) B 0.7308
|
|
4 (Ag ) A 1 (B2g) B -0.5672
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 13 (B2u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B3u R^2 = 1.26910e-08
|
|
|
|
Total energy: -154.1150414561 a.u.
|
|
Excitation energy: 6.585022 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 = 0.9490, V2^2 = 0.0510
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (Au ) B 0.6958
|
|
1 (B1u) A 1 (B3g) B 0.6016
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 14 (B3u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B2u R^2 = 7.87511e-07
|
|
|
|
Total energy: -154.1060564701 a.u.
|
|
Excitation energy: 6.829516 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 = 0.9097, V2^2 = 0.0903
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B1u) A 1 (B2g) B -0.7194
|
|
1 (B3g) A 1 (Au ) B 0.5972
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 15 (B3g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B2g R^2 = 5.36963e-07
|
|
|
|
Total energy: -154.0743306234 a.u.
|
|
Excitation energy: 7.692820 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 = 0.9522, V2^2 = 0.0478
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 6 (Ag ) B -0.9135
|
|
4 (Ag ) A 1 (B3g) B 0.2591
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 16 (B2u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B3u R^2 = 3.94025e-07
|
|
|
|
Total energy: -154.0430957802 a.u.
|
|
Excitation energy: 8.542763 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 = 0.8802, V2^2 = 0.1198
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B1u) A 1 (B3g) B 0.7087
|
|
1 (B2g) A 1 (Au ) B -0.5791
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Time of ADC calculation: CPU 2769.97 s wall 68389.64 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\TueDec2204:25:462020TueDec2204:25:462020\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: 68411.92s(wall), 2791.35s(cpu)
|
|
Tue Dec 22 04:25:46 2020
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
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