558 lines
26 KiB
Plaintext
558 lines
26 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_cis.inp
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qchem cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Tue Jan 5 16:08:56 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem3537//
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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-CIS
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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 = HF
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BASIS = CC-PVTZ
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PURECART = 2222
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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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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 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) 1.566000
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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-12 yielded 2050 shell pairs
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There are 20280 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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-----------------------------------------------------------------------
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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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Hartree-Fock
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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 -37.1114809455 2.35e-02
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2 -97.8698489975 9.55e-02
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3 -100.3907586248 9.37e-02
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4 -100.4400959359 9.37e-02
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5 -100.3927340204 9.37e-02
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6 -100.4730917537 9.37e-02
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7 -100.5980399516 9.36e-02
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8 -102.1452289669 9.30e-02
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9 -102.1439632993 9.30e-02
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10 -101.8449863495 9.31e-02
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11 -101.8885630655 9.31e-02
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12 -101.8205917722 9.31e-02
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13 -100.9973636842 9.33e-02
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14 -101.8304148024 9.31e-02
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15 -101.8019778143 9.31e-02
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16 -101.7940958779 9.31e-02
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17 -152.7626613591 3.83e-03
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18 -153.2154709202 1.64e-03
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19 -153.2849301162 5.67e-04
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20 -153.3047155703 2.91e-04
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21 -153.3124238371 9.15e-05
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22 -153.3139657884 4.92e-05
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23 -153.3147234605 2.99e-05
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24 -153.3150675683 1.10e-05
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25 -153.3151077439 2.94e-06
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26 -153.3151093774 6.73e-07
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27 -153.3151094290 1.78e-07
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28 -153.3151094318 5.68e-08
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29 -153.3151094320 1.74e-08
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30 -153.3151094323 4.89e-09
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31 -153.3151094323 9.92e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 42.55s wall 43.00s
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<S^2> = 2.010537582
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SCF energy in the final basis set = -153.3151094323
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Total energy in the final basis set = -153.3151094323
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Spin-flip UCIS 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 0.021483 0.001955
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2 0 20 0.005497 0.001613
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3 0 20 0.002693 0.001072
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4 0 20 0.003220 0.002445
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5 4 16 0.001023 0.000724
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6 14 6 0.000269 0.000134
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7 17 3 0.000084 0.000044
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8 18 2 0.000032 0.000020
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9 18 2 0.000012 0.000005
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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-CIS 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) = -9.9412
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Total energy for state 1: -153.68044219 au
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<S**2> : 0.0251
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S( 2) --> S( 1) amplitude = 0.9948 alpha
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Excited state 2: excitation energy (eV) = -4.4011
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Total energy for state 2: -153.47684707 au
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<S**2> : 1.0197
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S( 1) --> S( 1) amplitude = -0.5855 alpha
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S( 2) --> S( 2) amplitude = 0.7992 alpha
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Excited state 3: excitation energy (eV) = -3.8203
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Total energy for state 3: -153.45550140 au
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<S**2> : 1.0168
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S( 1) --> S( 1) amplitude = 0.7998 alpha
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S( 2) --> S( 2) amplitude = 0.5881 alpha
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Excited state 4: excitation energy (eV) = 0.1073
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Total energy for state 4: -153.31116693 au
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<S**2> : 1.9686
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D( 12) --> S( 1) amplitude = -0.5589
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S( 2) --> V( 3) amplitude = 0.6777 alpha
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S( 2) --> V( 6) amplitude = -0.4412 alpha
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Excited state 5: excitation energy (eV) = 0.2273
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Total energy for state 5: -153.30675699 au
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<S**2> : 1.0341
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D( 13) --> S( 1) amplitude = 0.2437
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S( 2) --> V( 5) amplitude = 0.9500 alpha
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Excited state 6: excitation energy (eV) = 0.5920
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Total energy for state 6: -153.29335290 au
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<S**2> : 1.0107
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S( 2) --> V( 1) amplitude = 0.9911 alpha
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Excited state 7: excitation energy (eV) = 0.7026
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Total energy for state 7: -153.28928830 au
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|
<S**2> : 0.1423
|
||
|
|
D( 12) --> S( 1) amplitude = 0.7802
|
||
|
|
S( 2) --> V( 3) amplitude = 0.5700 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = -0.1657 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 0.7588
|
||
|
|
Total energy for state 8: -153.28722446 au
|
||
|
|
<S**2> : 1.9588
|
||
|
|
D( 13) --> V( 5) amplitude = -0.2013
|
||
|
|
S( 1) --> S( 2) amplitude = 0.9347 alpha
|
||
|
|
S( 1) --> V( 15) amplitude = -0.1539 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = 0.2044 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 1.0167
|
||
|
|
Total energy for state 9: -153.27774567 au
|
||
|
|
<S**2> : 1.0267
|
||
|
|
D( 13) --> S( 1) amplitude = 0.9525
|
||
|
|
S( 2) --> V( 5) amplitude = -0.2519 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 1.0890
|
||
|
|
Total energy for state 10: -153.27509000 au
|
||
|
|
<S**2> : 1.0577
|
||
|
|
S( 1) --> S( 2) amplitude = -0.2042 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = 0.9682 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 1.3326
|
||
|
|
Total energy for state 11: -153.26613800 au
|
||
|
|
<S**2> : 1.0217
|
||
|
|
D( 10) --> S( 1) amplitude = -0.1740
|
||
|
|
S( 2) --> V( 4) amplitude = 0.9635 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 2.3080
|
||
|
|
Total energy for state 12: -153.23029076 au
|
||
|
|
<S**2> : 0.9742
|
||
|
|
S( 2) --> V( 3) amplitude = 0.4527 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = 0.8671 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 2.5170
|
||
|
|
Total energy for state 13: -153.22261020 au
|
||
|
|
<S**2> : 1.0470
|
||
|
|
D( 10) --> S( 1) amplitude = 0.9218
|
||
|
|
S( 2) --> V( 4) amplitude = 0.2136 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = 0.1731 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 3.1125
|
||
|
|
Total energy for state 14: -153.20072594 au
|
||
|
|
<S**2> : 1.0130
|
||
|
|
S( 2) --> V( 7) amplitude = 0.9946 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 3.2634
|
||
|
|
Total energy for state 15: -153.19518338 au
|
||
|
|
<S**2> : 1.0319
|
||
|
|
D( 11) --> S( 1) amplitude = 0.9758
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 3.8387
|
||
|
|
Total energy for state 16: -153.17404020 au
|
||
|
|
<S**2> : 1.9565
|
||
|
|
D( 10) --> S( 1) amplitude = 0.2071
|
||
|
|
D( 13) --> S( 2) amplitude = -0.6196
|
||
|
|
S( 1) --> V( 5) amplitude = 0.7069 alpha
|
||
|
|
S( 1) --> V( 19) amplitude = 0.1904 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 4.1529
|
||
|
|
Total energy for state 17: -153.16249438 au
|
||
|
|
<S**2> : 1.0117
|
||
|
|
S( 2) --> V( 8) amplitude = 0.9822 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 5.0065
|
||
|
|
Total energy for state 18: -153.13112358 au
|
||
|
|
<S**2> : 1.0151
|
||
|
|
S( 2) --> V( 9) amplitude = 0.9897 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 5.5590
|
||
|
|
Total energy for state 19: -153.11081920 au
|
||
|
|
<S**2> : 1.0160
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9964 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.4399
|
||
|
|
Total energy for state 20: -153.07844714 au
|
||
|
|
<S**2> : 1.0219
|
||
|
|
D( 9) --> S( 1) amplitude = -0.1691
|
||
|
|
D( 10) --> S( 1) amplitude = -0.1973
|
||
|
|
S( 2) --> V( 11) amplitude = 0.9396 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 104.52s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 111.52s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.299 -11.298 -11.297 -11.297 -1.246 -0.965 -0.915 -0.763
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.760 -0.623 -0.613 -0.545 -0.531 -0.322 -0.044
|
||
|
|
3 Ag 4 Ag 3 B3u 3 B2u 1 B1u 1 B2g 4 B3u
|
||
|
|
-- Virtual --
|
||
|
|
0.035 0.130 0.153 0.161 0.203 0.205 0.274 0.282
|
||
|
|
1 B3g 5 Ag 3 B1g 4 B2u 5 B3u 1 Au 6 Ag 5 B2u
|
||
|
|
0.327 0.352 0.366 0.412 0.436 0.460 0.470 0.475
|
||
|
|
7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 8 Ag 2 B3g
|
||
|
|
0.481 0.516 0.558 0.561 0.581 0.593 0.594 0.660
|
||
|
|
6 B2u 7 B3u 9 Ag 2 Au 8 B3u 6 B1g 7 B2u 8 B2u
|
||
|
|
0.669 0.677 0.777 0.795 0.846 0.858 0.883 0.908
|
||
|
|
7 B1g 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
|
||
|
|
1.010 1.024 1.046 1.067 1.092 1.143 1.146 1.155
|
||
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 4 B2g 10 B3u
|
||
|
|
1.173 1.197 1.237 1.257 1.276 1.318 1.349 1.374
|
||
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
||
|
|
1.425 1.454 1.472 1.485 1.489 1.493 1.497 1.576
|
||
|
|
4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u 13 B2u 12 B1g
|
||
|
|
1.636 1.717 1.776 1.777 1.831 1.835 1.917 2.018
|
||
|
|
5 Au 13 B1g 14 B3u 15 Ag 14 B1g 6 B1u 14 B2u 6 B2g
|
||
|
|
2.044 2.103 2.196 2.324 2.375 2.555 2.559 2.582
|
||
|
|
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
|
||
|
|
2.588 2.648 2.661 2.683 2.727 2.773 2.783 2.822
|
||
|
|
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
|
||
|
|
2.887 2.899 2.958 2.985 2.988 2.990 3.151 3.169
|
||
|
|
7 B3g 7 B2g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag
|
||
|
|
3.170 3.199 3.225 3.233 3.240 3.250 3.289 3.337
|
||
|
|
17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 9 B2g 20 B3u
|
||
|
|
3.348 3.360 3.394 3.415 3.426 3.430 3.441 3.463
|
||
|
|
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B3g 10 B2g
|
||
|
|
3.521 3.559 3.589 3.607 3.649 3.676 3.739 3.740
|
||
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 9 Au
|
||
|
|
3.746 3.755 3.810 3.836 3.845 3.867 3.877 3.882
|
||
|
|
11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
||
|
|
3.887 3.966 4.028 4.066 4.083 4.093 4.134 4.181
|
||
|
|
23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g 14 B1u 25 B3u
|
||
|
|
4.197 4.237 4.240 4.251 4.258 4.288 4.295 4.447
|
||
|
|
12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
|
||
|
|
4.460 4.463 4.575 4.618 4.642 4.713 4.715 4.736
|
||
|
|
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
|
||
|
|
4.857 4.983 4.986 4.990 5.088 5.116 5.138 5.153
|
||
|
|
14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u 28 B3u 30 Ag
|
||
|
|
5.185 5.210 5.277 5.330 5.360 5.398 5.404 5.494
|
||
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
|
||
|
|
5.515 5.585 5.984 6.006 6.014 6.047 6.381 6.505
|
||
|
|
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
|
||
|
|
6.623 6.640 7.100 7.282 7.963 8.017 8.100 8.545
|
||
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
||
|
|
8.682 8.750 8.823 9.831 10.017 11.906 15.224 20.243
|
||
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
||
|
|
30.617
|
||
|
|
35 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.287 -11.287 -11.285 -11.285 -1.175 -0.937 -0.824 -0.705
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.702 -0.578 -0.514 -0.513 -0.311
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 1 B2g
|
||
|
|
-- Virtual --
|
||
|
|
-0.134 0.054 0.160 0.172 0.172 0.180 0.215 0.265
|
||
|
|
3 B2u 1 B3g 5 Ag 4 B2u 4 B3u 3 B1g 1 Au 5 B3u
|
||
|
|
0.285 0.310 0.357 0.373 0.417 0.443 0.447 0.482
|
||
|
|
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
|
||
|
|
0.488 0.491 0.506 0.556 0.571 0.574 0.601 0.602
|
||
|
|
2 B3g 6 B2u 8 Ag 7 B3u 2 Au 9 Ag 8 B3u 6 B1g
|
||
|
|
0.614 0.690 0.693 0.714 0.788 0.807 0.863 0.878
|
||
|
|
7 B2u 3 B1u 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g
|
||
|
|
0.890 0.930 1.037 1.053 1.058 1.079 1.112 1.154
|
||
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
|
||
|
|
1.164 1.169 1.180 1.203 1.261 1.273 1.300 1.339
|
||
|
|
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
||
|
|
1.368 1.386 1.433 1.476 1.487 1.491 1.505 1.508
|
||
|
|
10 B1g 12 B2u 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u
|
||
|
|
1.511 1.593 1.645 1.727 1.790 1.792 1.841 1.846
|
||
|
|
13 B2u 12 B1g 5 Au 13 B1g 14 B3u 15 Ag 6 B1u 14 B1g
|
||
|
|
1.938 2.024 2.055 2.108 2.214 2.342 2.384 2.569
|
||
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
||
|
|
2.591 2.595 2.597 2.653 2.667 2.705 2.755 2.782
|
||
|
|
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
|
||
|
|
2.794 2.841 2.902 2.915 2.986 2.998 3.000 3.001
|
||
|
|
17 B3u 17 B2u 7 B2g 7 B3g 18 B2u 16 B1g 20 Ag 18 B3u
|
||
|
|
3.164 3.184 3.189 3.221 3.233 3.251 3.255 3.264
|
||
|
|
19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
||
|
|
3.308 3.342 3.356 3.370 3.414 3.431 3.440 3.450
|
||
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
||
|
|
3.459 3.470 3.533 3.572 3.596 3.619 3.665 3.690
|
||
|
|
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
||
|
|
3.748 3.760 3.761 3.775 3.815 3.846 3.857 3.876
|
||
|
|
9 Au 11 B2g 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
|
||
|
|
3.885 3.894 3.902 3.976 4.038 4.071 4.101 4.106
|
||
|
|
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g
|
||
|
|
4.142 4.192 4.202 4.248 4.249 4.264 4.267 4.294
|
||
|
|
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g
|
||
|
|
4.302 4.458 4.470 4.473 4.590 4.625 4.652 4.724
|
||
|
|
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
||
|
|
4.733 4.745 4.863 4.991 4.992 4.998 5.096 5.127
|
||
|
|
27 B3u 25 B1g 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u
|
||
|
|
5.145 5.161 5.201 5.218 5.284 5.341 5.367 5.401
|
||
|
|
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
|
||
|
|
5.413 5.505 5.525 5.597 5.996 6.013 6.027 6.057
|
||
|
|
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
|
||
|
|
6.386 6.515 6.635 6.647 7.108 7.293 7.971 8.026
|
||
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
||
|
|
8.109 8.553 8.687 8.758 8.832 9.840 10.022 11.910
|
||
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
||
|
|
15.230 20.248 30.623
|
||
|
|
35 B3u 35 B2u 35 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.137594 0.275226
|
||
|
|
2 C -0.137594 0.275226
|
||
|
|
3 C -0.137594 0.275226
|
||
|
|
4 C -0.137594 0.275226
|
||
|
|
5 H 0.137594 0.224774
|
||
|
|
6 H 0.137594 0.224774
|
||
|
|
7 H 0.137594 0.224774
|
||
|
|
8 H 0.137594 0.224774
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -33.0620 XY 0.0000 YY -21.0267
|
||
|
|
XZ -0.0000 YZ 0.0000 ZZ -28.2035
|
||
|
|
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 -245.7846 XXXY 0.0000 XXYY -49.1181
|
||
|
|
XYYY 0.0000 YYYY -122.7122 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -44.2362 XYZZ 0.0000 YYZZ -27.8600
|
||
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9493
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\44(3)\emonino\TueJan516:11:312021TueJan516:11:312021\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=-153.315109\\@
|
||
|
|
|
||
|
|
Total job time: 155.09s(wall), 147.35s(cpu)
|
||
|
|
Tue Jan 5 16:11:31 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|