554 lines
28 KiB
Plaintext
554 lines
28 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_pbe0_avtz.inp
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qchem AVTZ/CBD_sf_td_pbe0_avtz.inp_42181.0 /mnt/beegfs/tmpdir/qchem42181/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_pbe0_avtz.inp_42181.0 /mnt/beegfs/tmpdir/qchem42181/
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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 Wed Jan 27 11:12:32 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem42181//
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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-PBE0
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = PBE0
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVTZ
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There are 92 shells and 276 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.19E-06
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
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Correlation: 1.0000 PBE
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.3663254053 1.20e-02
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2 -154.4367844899 1.24e-03
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3 -154.4264982007 1.35e-03
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4 -154.4999619027 7.77e-05
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5 -154.5001884217 1.87e-05
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6 -154.5002028481 3.21e-06
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7 -154.5002037957 9.55e-07
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8 -154.5002038651 2.66e-07
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9 -154.5002038722 3.99e-08
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10 -154.5002038508 4.03e-09
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11 -154.5002038797 2.37e-09
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12 -154.5002039079 2.65e-09
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13 -154.5002038766 1.40e-09
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14 -154.5002038684 7.18e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 124.88s wall 125.00s
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<S^2> = 2.006123441
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SCF energy in the final basis set = -154.5002038684
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Total energy in the final basis set = -154.5002038684
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.004325 0.000365
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2 0 20 0.000572 0.000158
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3 2 18 0.000139 0.000074
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4 14 6 0.000105 0.000064
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5 17 3 0.000240 0.000121
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6 18 2 0.000121 0.000087
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7 18 2 0.000021 0.000013
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8 19 1 0.000007 0.000001
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9 20 0 0.000006 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.5966
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Total energy for state 1: -154.52212826 au
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<S**2> : 0.0126
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S( 2) --> S( 1) amplitude = 0.9942 alpha
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Excited state 2: excitation energy (eV) = 1.0852
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Total energy for state 2: -154.46032321 au
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<S**2> : 2.0013
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S( 1) --> S( 1) amplitude = 0.6597 alpha
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S( 2) --> S( 2) amplitude = 0.7457 alpha
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Excited state 3: excitation energy (eV) = 1.6994
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Total energy for state 3: -154.43775198 au
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<S**2> : 0.0209
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S( 1) --> S( 1) amplitude = 0.7488 alpha
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S( 2) --> S( 2) amplitude = -0.6603 alpha
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Excited state 4: excitation energy (eV) = 3.4848
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Total energy for state 4: -154.37213955 au
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<S**2> : 0.0191
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S( 1) --> S( 2) amplitude = 0.9898 alpha
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Excited state 5: excitation energy (eV) = 3.7149
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Total energy for state 5: -154.36368291 au
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<S**2> : 1.0065
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S( 2) --> V( 1) amplitude = 0.9926 alpha
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Excited state 6: excitation energy (eV) = 3.9619
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Total energy for state 6: -154.35460839 au
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<S**2> : 1.0066
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S( 2) --> V( 2) amplitude = 0.9667 alpha
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S( 2) --> V( 7) amplitude = -0.2115 alpha
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Excited state 7: excitation energy (eV) = 4.1067
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Total energy for state 7: -154.34928359 au
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<S**2> : 1.0066
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S( 2) --> V( 3) amplitude = 0.9867 alpha
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Excited state 8: excitation energy (eV) = 4.1623
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Total energy for state 8: -154.34724362 au
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<S**2> : 1.0107
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D( 13) --> S( 1) amplitude = 0.9898
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Excited state 9: excitation energy (eV) = 4.6596
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Total energy for state 9: -154.32896620 au
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<S**2> : 1.0065
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S( 2) --> V( 4) amplitude = 0.9829 alpha
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S( 2) --> V( 12) amplitude = -0.1720 alpha
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Excited state 10: excitation energy (eV) = 4.9437
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Total energy for state 10: -154.31852585 au
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<S**2> : 1.0060
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S( 2) --> V( 5) amplitude = 0.9986 alpha
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Excited state 11: excitation energy (eV) = 5.1397
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Total energy for state 11: -154.31132237 au
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<S**2> : 1.0064
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D( 12) --> S( 1) amplitude = 0.4438
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S( 2) --> V( 11) amplitude = 0.8150 alpha
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S( 2) --> V( 19) amplitude = -0.3632 alpha
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Excited state 12: excitation energy (eV) = 5.2001
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Total energy for state 12: -154.30910321 au
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<S**2> : 1.0064
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S( 2) --> V( 6) amplitude = 0.5329 alpha
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S( 2) --> V( 8) amplitude = 0.8323 alpha
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Excited state 13: excitation energy (eV) = 5.3035
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Total energy for state 13: -154.30530565 au
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<S**2> : 1.0068
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S( 2) --> V( 2) amplitude = 0.2165 alpha
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S( 2) --> V( 7) amplitude = 0.9208 alpha
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S( 2) --> V( 18) amplitude = 0.2881 alpha
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Excited state 14: excitation energy (eV) = 5.3636
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Total energy for state 14: -154.30309349 au
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<S**2> : 1.0066
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S( 2) --> V( 6) amplitude = 0.8421 alpha
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S( 2) --> V( 8) amplitude = -0.5344 alpha
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Excited state 15: excitation energy (eV) = 5.8209
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Total energy for state 15: -154.28629133 au
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<S**2> : 1.0067
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S( 2) --> V( 3) amplitude = 0.1522 alpha
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S( 2) --> V( 9) amplitude = 0.9815 alpha
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Excited state 16: excitation energy (eV) = 5.8534
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Total energy for state 16: -154.28509665 au
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<S**2> : 1.0073
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S( 1) --> V( 1) amplitude = 0.9800 alpha
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Excited state 17: excitation energy (eV) = 5.9158
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Total energy for state 17: -154.28280125 au
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<S**2> : 1.0045
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S( 2) --> V( 10) amplitude = 0.9972 alpha
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Excited state 18: excitation energy (eV) = 6.0114
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Total energy for state 18: -154.27928791 au
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<S**2> : 1.0119
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D( 10) --> S( 1) amplitude = -0.4323
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D( 13) --> S( 2) amplitude = 0.8908
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Excited state 19: excitation energy (eV) = 6.0695
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Total energy for state 19: -154.27715272 au
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<S**2> : 1.0135
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D( 11) --> S( 1) amplitude = -0.9867
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Excited state 20: excitation energy (eV) = 6.0881
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Total energy for state 20: -154.27646888 au
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<S**2> : 1.0047
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S( 2) --> V( 13) amplitude = 0.9944 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 494.16s
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System time 0.00s
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Wall time 504.41s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.251 -10.251 -10.250 -10.250 -0.914 -0.714 -0.640 -0.541
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.002 0.012 0.014 0.033 0.038 0.047 0.063 0.066
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5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
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0.068 0.077 0.078 0.080 0.092 0.096 0.103 0.106
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5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
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0.119 0.137 0.144 0.162 0.173 0.176 0.202 0.205
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2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
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0.211 0.230 0.246 0.248 0.260 0.261 0.262 0.264
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3 B1u 10 Ag 9 B3u 7 B1g 4 B1u 9 B2u 3 B2g 11 Ag
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0.269 0.270 0.299 0.314 0.319 0.320 0.323 0.356
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8 B1g 3 B3g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 13 Ag
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0.362 0.376 0.379 0.388 0.393 0.393 0.412 0.420
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10 B2u 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag
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0.422 0.427 0.435 0.437 0.448 0.482 0.483 0.492
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10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g
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0.499 0.524 0.546 0.569 0.580 0.605 0.626 0.636
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
|
|
0.639 0.641 0.645 0.645 0.675 0.712 0.722 0.731
|
|
15 B2u 15 B3u 14 B1g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.755 0.759 0.769 0.807 0.809 0.810 0.813 0.828
|
|
8 B1u 15 B1g 16 B2u 7 B3g 18 Ag 7 B2g 17 B3u 17 B2u
|
|
0.830 0.833 0.873 0.880 0.881 0.897 0.915 0.923
|
|
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
|
0.937 0.968 0.968 0.971 0.982 0.996 1.018 1.038
|
|
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
|
|
1.043 1.054 1.061 1.061 1.070 1.102 1.107 1.111
|
|
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
|
1.134 1.156 1.184 1.200 1.217 1.242 1.256 1.265
|
|
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
|
|
1.271 1.294 1.319 1.361 1.377 1.379 1.380 1.403
|
|
9 Au 22 B2u 23 B2u 25 Ag 12 B1u 10 Au 23 B3u 11 B3g
|
|
1.413 1.494 1.514 1.514 1.540 1.548 1.601 1.610
|
|
11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.616 1.625 1.652 1.680 1.684 1.684 1.727 1.745
|
|
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
|
1.753 1.767 1.787 1.798 1.822 1.862 1.886 1.890
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
|
1.902 1.948 1.955 2.025 2.031 2.055 2.114 2.141
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.143 2.184 2.207 2.218 2.368 2.455 2.487 2.610
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.689 2.710 2.749 2.762 2.824 2.841 2.867 2.887
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
2.909 2.911 2.936 2.997 3.017 3.019 3.037 3.128
|
|
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.153 3.186 3.199 3.211 3.230 3.233 3.262 3.262
|
|
32 B2u 19 B1u 35 Ag 16 B3g 17 B3g 31 B1g 33 B3u 36 Ag
|
|
3.291 3.303 3.333 3.382 3.428 3.448 3.472 3.475
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
|
|
3.479 3.533 3.553 3.565 3.585 3.620 3.650 3.664
|
|
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
|
3.710 3.728 3.743 3.744 3.769 3.778 3.846 3.849
|
|
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.865 3.884 3.902 3.948 3.999 4.002 4.034 4.053
|
|
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
|
4.134 4.174 4.248 4.262 4.276 4.287 4.300 4.308
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
|
4.346 4.467 4.531 4.561 4.598 4.709 4.722 4.733
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.744 4.746 4.823 4.840 4.853 4.926 5.040 5.133
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.149 5.199 5.333 5.348 5.377 5.395 5.479 5.678
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.737 5.742 5.833 6.030 6.058 6.384 6.584 6.597
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.294 14.117 16.313 16.732 16.765
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.243 -10.243 -10.242 -10.242 -0.890 -0.685 -0.615 -0.533
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.523 -0.409 -0.403 -0.333 -0.329
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.103 -0.035 0.008 0.017 0.019 0.036 0.060 0.069
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.074 0.074 0.082 0.090 0.092 0.096 0.098 0.101
|
|
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 8 Ag
|
|
0.106 0.110 0.147 0.149 0.150 0.172 0.183 0.185
|
|
6 B3u 6 B2u 5 B1g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
|
|
0.211 0.214 0.219 0.234 0.251 0.258 0.265 0.272
|
|
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 11 Ag
|
|
0.273 0.275 0.277 0.281 0.307 0.326 0.330 0.336
|
|
3 B2g 8 B1g 4 B1u 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g
|
|
0.340 0.359 0.367 0.379 0.390 0.401 0.410 0.411
|
|
3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u
|
|
0.420 0.424 0.431 0.439 0.443 0.443 0.466 0.490
|
|
12 B2u 14 Ag 10 B1g 4 Au 13 B3u 13 B2u 6 B1u 5 Au
|
|
0.499 0.506 0.513 0.528 0.550 0.576 0.585 0.609
|
|
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.631 0.645 0.647 0.655 0.656 0.670 0.685 0.717
|
|
16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
|
|
0.743 0.756 0.769 0.775 0.776 0.817 0.819 0.820
|
|
6 Au 7 B1u 15 B1g 8 B1u 16 B2u 7 B3g 18 Ag 17 B3u
|
|
0.820 0.834 0.840 0.843 0.884 0.893 0.898 0.912
|
|
7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
|
|
0.933 0.938 0.949 0.972 0.981 0.982 0.990 1.014
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
|
1.024 1.041 1.048 1.065 1.068 1.080 1.088 1.114
|
|
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
|
|
1.121 1.124 1.140 1.161 1.204 1.206 1.222 1.252
|
|
10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u
|
|
1.264 1.274 1.287 1.302 1.327 1.370 1.388 1.391
|
|
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u
|
|
1.394 1.435 1.443 1.501 1.525 1.533 1.554 1.564
|
|
10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.624 1.628 1.635 1.645 1.657 1.697 1.704 1.710
|
|
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.740 1.749 1.775 1.789 1.794 1.816 1.831 1.878
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
1.902 1.905 1.919 1.956 1.977 2.033 2.049 2.063
|
|
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
|
2.137 2.150 2.175 2.186 2.220 2.228 2.394 2.489
|
|
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.501 2.618 2.697 2.728 2.761 2.802 2.841 2.865
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
2.908 2.912 2.918 2.930 2.976 3.019 3.026 3.040
|
|
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.054 3.155 3.168 3.203 3.216 3.233 3.243 3.256
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.271 3.282 3.319 3.326 3.357 3.404 3.443 3.458
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.489 3.491 3.500 3.555 3.579 3.588 3.616 3.635
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.663 3.675 3.725 3.750 3.754 3.766 3.789 3.812
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
|
3.851 3.855 3.891 3.905 3.905 3.953 4.014 4.032
|
|
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
|
|
4.058 4.064 4.152 4.180 4.262 4.272 4.285 4.312
|
|
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
|
|
4.317 4.318 4.353 4.474 4.537 4.581 4.604 4.713
|
|
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.729 4.745 4.746 4.761 4.825 4.841 4.876 4.931
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.044 5.137 5.165 5.214 5.343 5.353 5.379 5.399
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.484 5.680 5.744 5.745 5.852 6.034 6.060 6.388
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.587 6.602 7.299 14.129 16.322 16.742 16.777
|
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.494535 0.516676
|
|
2 C -0.494535 0.516676
|
|
3 C -0.494535 0.516676
|
|
4 C -0.494535 0.516676
|
|
5 H 0.494535 -0.016676
|
|
6 H 0.494535 -0.016676
|
|
7 H 0.494535 -0.016676
|
|
8 H 0.494535 -0.016676
|
|
--------------------------------------------------------
|
|
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 -20.7700 XY -0.0000 YY -22.6185
|
|
XZ 0.0000 YZ -0.0000 ZZ -27.2387
|
|
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 -134.7099 XXXY -0.0000 XXYY -32.7379
|
|
XYYY 0.0000 YYYY -117.0027 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -32.6688 XYZZ -0.0000 YYZZ -29.9416
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.7009
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2711:23:032021WedJan2711:23:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
|
|
|
Total job time: 630.55s(wall), 619.63s(cpu)
|
|
Wed Jan 27 11:23:03 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|