499 lines
23 KiB
Plaintext
499 lines
23 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_td_m06_2x_avdz.inp
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qchem AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/
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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 Feb 1 10:01:36 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem16553//
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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-M06-2X
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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 = M06-2X
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BASIS = aug-cc-pVDZ
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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-pVDZ
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There are 56 shells and 128 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 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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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: 0.5400 Hartree-Fock + 1.0000 M06-2X
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Correlation: 1.0000 M06-2X
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Using SG-3 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 -155.7292634667 2.62e-02
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2 -154.5341141993 2.01e-03
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3 -154.5484961440 1.66e-03
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4 -154.5731868731 1.32e-04
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5 -154.5734028694 2.20e-05
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6 -154.5734100211 6.69e-06
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7 -154.5734110547 1.39e-06
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8 -154.5734110977 3.14e-07
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9 -154.5734111012 3.39e-08
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10 -154.5734110969 4.58e-09
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11 -154.5734111028 8.95e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 57.24s wall 57.00s
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<S^2> = 2.004771335
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SCF energy in the final basis set = -154.5734111028
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Total energy in the final basis set = -154.5734111028
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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 0.013305 0.001160
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2 0 20 0.003202 0.000718
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3 0 20 0.001032 0.000373
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4 1 19 0.000875 0.000601
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5 9 11 0.000910 0.000736
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6 14 6 0.000684 0.000396
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7 15 5 0.000142 0.000081
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8 17 3 0.000025 0.000012
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9 19 1 0.000009 0.000002
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10 20 0 0.000007 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) = -1.9224
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Total energy for state 1: -154.64405669 au
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<S**2> : 0.0282
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S( 1) --> S( 2) amplitude = 0.1694 alpha
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S( 2) --> S( 1) amplitude = 0.9687 alpha
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Excited state 2: excitation energy (eV) = -0.4555
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Total energy for state 2: -154.59015203 au
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<S**2> : 2.0129
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S( 1) --> S( 1) amplitude = 0.6992 alpha
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S( 2) --> S( 2) amplitude = 0.6807 alpha
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S( 2) --> V( 12) amplitude = 0.1763 alpha
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Excited state 3: excitation energy (eV) = 0.8623
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Total energy for state 3: -154.54172216 au
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<S**2> : 0.0156
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S( 1) --> S( 1) amplitude = -0.6986 alpha
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S( 2) --> S( 2) amplitude = 0.6992 alpha
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Excited state 4: excitation energy (eV) = 2.4372
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Total energy for state 4: -154.48384432 au
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<S**2> : 0.0387
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S( 1) --> S( 2) amplitude = 0.9458 alpha
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S( 1) --> V( 12) amplitude = 0.2178 alpha
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S( 2) --> S( 1) amplitude = -0.1990 alpha
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Excited state 5: excitation energy (eV) = 3.1235
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Total energy for state 5: -154.45862607 au
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<S**2> : 1.0069
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S( 2) --> V( 1) amplitude = 0.9649 alpha
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S( 2) --> V( 7) amplitude = -0.1594 alpha
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S( 2) --> V( 15) amplitude = -0.1798 alpha
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Excited state 6: excitation energy (eV) = 3.3864
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Total energy for state 6: -154.44896233 au
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<S**2> : 1.0145
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D( 13) --> S( 1) amplitude = 0.7860
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S( 2) --> V( 2) amplitude = 0.5256 alpha
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S( 2) --> V( 8) amplitude = -0.2184 alpha
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S( 2) --> V( 21) amplitude = 0.1594 alpha
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Excited state 7: excitation energy (eV) = 3.5287
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Total energy for state 7: -154.44373366 au
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<S**2> : 1.0095
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D( 13) --> S( 1) amplitude = -0.5822
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S( 2) --> V( 2) amplitude = 0.7621 alpha
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S( 2) --> V( 8) amplitude = -0.2099 alpha
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Excited state 8: excitation energy (eV) = 3.6697
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Total energy for state 8: -154.43855042 au
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<S**2> : 1.0080
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S( 2) --> V( 3) amplitude = 0.9568 alpha
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S( 2) --> V( 9) amplitude = -0.2411 alpha
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Excited state 9: excitation energy (eV) = 3.7389
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Total energy for state 9: -154.43600779 au
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<S**2> : 1.0072
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D( 12) --> S( 1) amplitude = -0.5946
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S( 2) --> V( 11) amplitude = 0.6151 alpha
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S( 2) --> V( 20) amplitude = 0.4856 alpha
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Excited state 10: excitation energy (eV) = 3.9763
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Total energy for state 10: -154.42728324 au
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<S**2> : 1.0063
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S( 2) --> V( 5) amplitude = 0.9927 alpha
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Excited state 11: excitation energy (eV) = 4.4066
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Total energy for state 11: -154.41147053 au
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<S**2> : 1.0081
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S( 2) --> V( 4) amplitude = 0.9465 alpha
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S( 2) --> V( 13) amplitude = -0.2715 alpha
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Excited state 12: excitation energy (eV) = 4.4157
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Total energy for state 12: -154.41113722 au
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<S**2> : 1.0068
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S( 2) --> V( 1) amplitude = 0.1733 alpha
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S( 2) --> V( 6) amplitude = -0.3562 alpha
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S( 2) --> V( 7) amplitude = 0.9017 alpha
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Excited state 13: excitation energy (eV) = 4.8247
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Total energy for state 13: -154.39610790 au
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<S**2> : 1.0071
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S( 2) --> V( 6) amplitude = 0.9249 alpha
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S( 2) --> V( 7) amplitude = 0.3656 alpha
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Excited state 14: excitation energy (eV) = 4.9367
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Total energy for state 14: -154.39199137 au
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<S**2> : 1.0090
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S( 2) --> V( 2) amplitude = 0.3357 alpha
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S( 2) --> V( 8) amplitude = 0.7969 alpha
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S( 2) --> V( 21) amplitude = -0.4690 alpha
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Excited state 15: excitation energy (eV) = 5.2347
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Total energy for state 15: -154.38103826 au
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<S**2> : 1.0148
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D( 10) --> S( 1) amplitude = 0.5133
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D( 13) --> S( 2) amplitude = 0.8219
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D( 13) --> V( 12) amplitude = 0.1948
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Excited state 16: excitation energy (eV) = 5.3102
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Total energy for state 16: -154.37826345 au
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<S**2> : 1.0019
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S( 2) --> V( 10) amplitude = 0.9861 alpha
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Excited state 17: excitation energy (eV) = 5.3305
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Total energy for state 17: -154.37751839 au
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<S**2> : 1.0310
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D( 11) --> S( 1) amplitude = 0.9587
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Excited state 18: excitation energy (eV) = 5.3815
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Total energy for state 18: -154.37564579 au
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<S**2> : 1.0098
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D( 11) --> S( 1) amplitude = -0.1609
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S( 1) --> V( 1) amplitude = 0.9416 alpha
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S( 1) --> V( 7) amplitude = -0.1643 alpha
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S( 1) --> V( 15) amplitude = -0.1809 alpha
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Excited state 19: excitation energy (eV) = 5.5718
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Total energy for state 19: -154.36865218 au
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<S**2> : 1.0048
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S( 2) --> S( 2) amplitude = -0.2123 alpha
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S( 2) --> V( 12) amplitude = 0.9680 alpha
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Excited state 20: excitation energy (eV) = 5.6249
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Total energy for state 20: -154.36670023 au
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<S**2> : 1.0086
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S( 1) --> V( 2) amplitude = 0.4750 alpha
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S( 1) --> V( 8) amplitude = -0.1721 alpha
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S( 2) --> V( 3) amplitude = 0.1791 alpha
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S( 2) --> V( 9) amplitude = 0.8087 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 26.93s
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System time 0.00s
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Wall time 29.75s
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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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-10.572 -10.572 -10.571 -10.571 -0.993 -0.782 -0.705 -0.603
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.598 -0.468 -0.467 -0.459 -0.384 -0.275 -0.191
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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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0.001 0.009 0.011 0.029 0.074 0.074 0.076 0.081
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5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
|
0.087 0.090 0.097 0.112 0.116 0.121 0.121 0.133
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
|
0.146 0.147 0.175 0.202 0.222 0.225 0.264 0.269
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
|
0.296 0.310 0.318 0.328 0.337 0.339 0.375 0.378
|
|
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 11 Ag 3 B2g
|
|
0.381 0.389 0.413 0.438 0.440 0.484 0.486 0.486
|
|
4 B1u 3 B3g 10 B3u 12 Ag 3 Au 9 B1g 10 B2u 11 B3u
|
|
0.509 0.516 0.518 0.526 0.540 0.564 0.585 0.588
|
|
11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
|
0.618 0.623 0.642 0.648 0.653 0.717 0.739 0.744
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
|
0.751 0.768 0.820 0.835 0.884 0.892 0.909 0.930
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
|
0.951 1.002 1.015 1.110 1.146 1.171 1.208 1.240
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
|
1.290 1.314 1.321 1.380 1.400 1.420 1.445 1.476
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
|
1.510 1.514 1.559 1.589 1.605 1.606 1.629 1.677
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
|
1.710 1.744 1.799 1.890 1.900 1.925 1.957 1.977
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
|
1.991 2.011 2.097 2.111 2.212 2.356 2.418 2.432
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
|
2.440 2.453 2.458 2.599 2.698 3.151 3.270 3.326
|
|
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
|
4.099
|
|
23 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.570 -10.569 -10.569 -10.568 -0.970 -0.755 -0.681 -0.589
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.584 -0.457 -0.447 -0.380 -0.371
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.078 -0.015 0.007 0.017 0.021 0.039 0.054 0.071
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.078 0.087 0.091 0.093 0.101 0.111 0.118 0.123
|
|
7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 6 B3u
|
|
0.125 0.127 0.156 0.171 0.187 0.193 0.194 0.232
|
|
8 Ag 6 B2u 5 B1g 7 B3u 7 B2u 2 Au 8 B3u 9 Ag
|
|
0.259 0.277 0.278 0.301 0.328 0.337 0.340 0.347
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
|
|
0.370 0.375 0.376 0.380 0.423 0.435 0.442 0.482
|
|
3 B2g 11 Ag 3 B3g 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
|
0.489 0.497 0.504 0.506 0.511 0.530 0.532 0.578
|
|
10 B2u 9 B1g 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 5 B1u
|
|
0.579 0.581 0.614 0.622 0.644 0.648 0.683 0.704
|
|
10 B1g 12 B2u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 4 Au
|
|
0.707 0.722 0.739 0.757 0.823 0.841 0.892 0.899
|
|
5 B2g 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g
|
|
0.902 0.939 0.963 0.993 1.014 1.102 1.132 1.172
|
|
14 B2u 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
|
1.199 1.253 1.303 1.309 1.317 1.398 1.402 1.434
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
|
1.445 1.467 1.516 1.532 1.562 1.579 1.623 1.627
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
|
1.649 1.695 1.714 1.752 1.811 1.898 1.912 1.938
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
|
1.973 2.010 2.010 2.028 2.109 2.130 2.229 2.368
|
|
20 B3u 8 Au 19 B1g 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
|
2.437 2.451 2.465 2.473 2.475 2.621 2.719 3.175
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
|
3.282 3.337 4.095
|
|
23 B3u 23 B2u 23 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.394407 0.522123
|
|
2 C 0.394407 0.522123
|
|
3 C 0.394407 0.522123
|
|
4 C 0.394407 0.522123
|
|
5 H -0.394407 -0.022123
|
|
6 H -0.394407 -0.022123
|
|
7 H -0.394407 -0.022123
|
|
8 H -0.394407 -0.022123
|
|
--------------------------------------------------------
|
|
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 -20.8586 XY -0.0000 YY -22.7818
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.5729
|
|
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 -136.1035 XXXY 0.0000 XXYY -32.3209
|
|
XYYY 0.0000 YYYY -118.7372 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.9757 XYZZ 0.0000 YYZZ -30.3434
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.2460
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:03:052021MonFeb110:03:052021\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: 88.02s(wall), 84.31s(cpu)
|
|
Mon Feb 1 10:03:05 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
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* *
|
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*************************************************************
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