680 lines
34 KiB
Plaintext
680 lines
34 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp
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qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/
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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 Mar 29 14:00:32 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem4989//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Core orbitals will be frozen
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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EOM-SF-CCSD
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = eom-ccsd
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,0,0,0,0,0,0]
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 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 = 99.44981958 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 memory of 5000 MB is distributed as follows:
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MEM_STATIC is set to 192 MB
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QALLOC/CCMAN JOB total memory use is 4808 MB
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Warning: actual memory use might exceed 5000 MB
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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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-14 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.01E-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 = 0.0000000023 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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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 -155.1837102405 2.76e-02
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2 -153.6253389530 1.86e-03
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3 -153.6672710111 4.83e-04
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4 -153.6707407376 1.39e-04
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5 -153.6709495457 4.22e-05
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6 -153.6709880131 1.91e-05
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7 -153.6709992271 5.81e-06
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8 -153.6710003745 9.87e-07
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9 -153.6710004049 1.90e-07
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10 -153.6710004049 3.37e-08
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11 -153.6710004055 7.08e-09
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12 -153.6710004052 1.31e-09
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13 -153.6710004055 2.06e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 8.16s wall 8.00s
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<S^2> = 2.017345498
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SCF energy in the final basis set = -153.6710004055
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Total energy in the final basis set = -153.6710004055
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------------------------------------------------------------------------------
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CCMAN2: suite of methods based on coupled cluster
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and equation of motion theories.
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Components:
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* libvmm-1.3-trunk
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by Evgeny Epifanovsky, Ilya Kaliman.
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* libtensor-2.5-trunk
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by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
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Ilya Kaliman.
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* libcc-2.5-trunk
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by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
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Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
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Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
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Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
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CCMAN original authors:
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Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
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Edward F. C. Byrd (2000)
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Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
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Ana-Maria C. Cristian (2003)
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Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
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Prashant Manohar (2009)
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------------------------------------------------------------------------------
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Allocating and initializing 4808MB of RAM...
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Calculation will run on 1 core.
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
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5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
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6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
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0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
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3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
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0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
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3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
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0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
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13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
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0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
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14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
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0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
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4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
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0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
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18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
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0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
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5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
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1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
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15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
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1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
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11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
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1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
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11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
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1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
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12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
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2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
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20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
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2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
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21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
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4.440
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32 Ag
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Beta MOs, Unrestricted
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-- Occupied --
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-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.690 -0.536 -0.507 -0.507 -0.385
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5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
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-- Virtual --
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0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
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6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
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0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
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5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
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0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
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2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
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0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
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8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
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0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
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3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
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0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
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11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
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0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
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17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
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0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
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5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
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1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
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6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
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1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
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10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
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1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
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17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
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1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
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8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
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2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
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20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
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2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
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14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
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3.681 3.681 4.449
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23 B3u 23 B2u 32 Ag
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Occupation and symmetry of molecular orbitals
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Point group: D2h (8 irreducible representations).
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Ag B1g B2g B3g Au B1u B2u B3u All
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------------------------------------------------------------------------
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All molecular orbitals:
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- Alpha 32 14 9 9 4 14 23 23 128
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- Beta 32 14 9 9 4 14 23 23 128
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------------------------------------------------------------------------
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Alpha orbitals:
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- Frozen occupied 2 0 0 0 0 0 1 1 4
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- Active occupied 3 1 1 1 0 1 2 2 11
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- Active virtual 27 13 8 8 4 13 20 20 113
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- Frozen virtual 0 0 0 0 0 0 0 0 0
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------------------------------------------------------------------------
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Beta orbitals:
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- Frozen occupied 2 0 0 0 0 0 1 1 4
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- Active occupied 3 1 0 0 0 1 2 2 9
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- Active virtual 27 13 9 9 4 13 20 20 115
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- Frozen virtual 0 0 0 0 0 0 0 0 0
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------------------------------------------------------------------------
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Import integrals: CPU 0.00 s wall 0.00 s
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Import integrals: CPU 19.97 s wall 36.19 s
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MP2 amplitudes: CPU 1.10 s wall 2.14 s
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Running a double precision version
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CCSD T amplitudes will be solved using DIIS.
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Start Size MaxIter EConv TConv
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|
3 7 100 1.00e-06 1.00e-04
|
|
------------------------------------------------------------------------------
|
|
Energy (a.u.) Ediff Tdiff Comment
|
|
------------------------------------------------------------------------------
|
|
-154.18700934
|
|
1 -154.20180107 1.48e-02 7.47e-01
|
|
2 -154.21582989 1.40e-02 9.01e-02
|
|
3 -154.21784507 2.02e-03 3.01e-02
|
|
4 -154.21967008 1.83e-03 1.38e-02 Switched to DIIS steps.
|
|
5 -154.22008431 4.14e-04 6.79e-03
|
|
6 -154.22009515 1.08e-05 2.04e-03
|
|
7 -154.22009140 3.74e-06 4.69e-04
|
|
8 -154.22009210 6.91e-07 1.77e-04
|
|
9 -154.22009237 2.70e-07 4.02e-05
|
|
------------------------------------------------------------------------------
|
|
-154.22009237 CCSD T converged.
|
|
|
|
End of double precision
|
|
SCF energy = -153.67100041
|
|
MP2 energy = -154.18700934
|
|
CCSD correlation energy = -0.54909196
|
|
CCSD total energy = -154.22009237
|
|
|
|
CCSD T1^2 = 0.0045 T2^2 = 0.2341 Leading amplitudes:
|
|
|
|
Amplitude Orbitals with energies
|
|
-0.0343 1 (B1u) B -> 8 (B1u) B
|
|
-0.3848 0.8823
|
|
-0.0237 1 (B1u) B -> 2 (B1u) B
|
|
-0.3848 0.1240
|
|
0.0109 1 (B2g) A -> 6 (B2g) A
|
|
-0.2893 1.0521
|
|
-0.0109 1 (B3g) A -> 6 (B3g) A
|
|
-0.2893 1.0521
|
|
|
|
Amplitude Orbitals with energies
|
|
-0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B
|
|
-0.2893 -0.3848 0.2144 0.0749
|
|
0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A
|
|
-0.2893 -0.3848 0.0749 0.2144
|
|
0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B
|
|
-0.3848 -0.2893 0.2144 0.0749
|
|
-0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A
|
|
-0.3848 -0.2893 0.0749 0.2144
|
|
-0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B
|
|
-0.2893 -0.3848 0.2144 0.0749
|
|
0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A
|
|
-0.2893 -0.3848 0.0749 0.2144
|
|
0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B
|
|
-0.3848 -0.2893 0.2144 0.0749
|
|
-0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A
|
|
-0.3848 -0.2893 0.0749 0.2144
|
|
|
|
Computing CCSD intermediates for later calculations in double precision
|
|
Finished.
|
|
|
|
CCSD calculation: CPU 50.07 s wall 53.36 s
|
|
|
|
Solving for EOMSF-CCSD Ag transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
2 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 4 1.91e-01 2.9424 3.0534
|
|
1 0 6 4.28e-02 0.4923 0.7515
|
|
2 0 8 3.94e-03 -0.2731 0.1083
|
|
3 0 10 5.17e-04 -0.3491 0.0300
|
|
4 0 12 4.85e-05 -0.3534 0.0223
|
|
5 2 14 4.32e-06 -0.3547* 0.0200*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/Ag
|
|
Total energy = -154.23312679 a.u. Excitation energy = -0.3547 eV.
|
|
R1^2 = 0.9589 R2^2 = 0.0411 Res^2 = 3.21e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.5853 1 (B3g) A -> 1 (B3g) B
|
|
-0.5853 1 (B2g) A -> 1 (B2g) B
|
|
-0.3386 1 (B3g) A -> 2 (B3g) B
|
|
0.3386 1 (B2g) A -> 2 (B2g) B
|
|
0.1127 1 (B1u) A -> 4 (B1u) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2893
|
|
15 Occ Alpha 1 (B3g) -0.2893
|
|
10 Occ Alpha 1 (B1u) -0.5648
|
|
18 Vir Beta 1 (B2g) 0.0749
|
|
30 Vir Beta 2 (B2g) 0.1799
|
|
19 Vir Beta 1 (B3g) 0.0749
|
|
31 Vir Beta 2 (B3g) 0.1799
|
|
36 Vir Beta 4 (B1u) 0.3329
|
|
|
|
|
|
EOMSF transition 2/Ag
|
|
Total energy = -154.21935649 a.u. Excitation energy = 0.0200 eV.
|
|
R1^2 = 0.9417 R2^2 = 0.0583 Res^2 = 5.42e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
0.5907 1 (B2g) A -> 1 (B2g) B
|
|
-0.5907 1 (B3g) A -> 1 (B3g) B
|
|
-0.3342 1 (B2g) A -> 2 (B2g) B
|
|
-0.3342 1 (B3g) A -> 2 (B3g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2893
|
|
15 Occ Alpha 1 (B3g) -0.2893
|
|
18 Vir Beta 1 (B2g) 0.0749
|
|
30 Vir Beta 2 (B2g) 0.1799
|
|
19 Vir Beta 1 (B3g) 0.0749
|
|
31 Vir Beta 2 (B3g) 0.1799
|
|
|
|
|
|
Solving for EOMSF-CCSD B1g transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
2 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 4 2.14e-01 5.1492 5.4955
|
|
1 0 6 5.14e-02 2.4757 2.5303
|
|
2 0 8 4.00e-03 1.5769 1.8046
|
|
3 0 10 6.26e-04 1.4409 1.7489
|
|
4 0 12 8.16e-05 1.4271 1.7475
|
|
5 1 14 7.57e-06 1.4220 1.7470*
|
|
6 2 15 2.41e-06 1.4216* 1.7470*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B1g
|
|
Total energy = -154.16784892 a.u. Excitation energy = 1.4216 eV.
|
|
R1^2 = 0.9034 R2^2 = 0.0966 Res^2 = 8.86e-07
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
0.5971 1 (B2g) A -> 1 (B3g) B
|
|
0.5971 1 (B3g) A -> 1 (B2g) B
|
|
0.2998 1 (B2g) A -> 2 (B3g) B
|
|
-0.2998 1 (B3g) A -> 2 (B2g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2893
|
|
15 Occ Alpha 1 (B3g) -0.2893
|
|
18 Vir Beta 1 (B2g) 0.0749
|
|
30 Vir Beta 2 (B2g) 0.1799
|
|
19 Vir Beta 1 (B3g) 0.0749
|
|
31 Vir Beta 2 (B3g) 0.1799
|
|
|
|
|
|
EOMSF transition 2/B1g
|
|
Total energy = -154.15589239 a.u. Excitation energy = 1.7470 eV.
|
|
R1^2 = 0.9364 R2^2 = 0.0636 Res^2 = 3.94e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.6130 1 (B3g) A -> 1 (B2g) B
|
|
0.6130 1 (B2g) A -> 1 (B3g) B
|
|
0.2951 1 (B3g) A -> 2 (B2g) B
|
|
0.2951 1 (B2g) A -> 2 (B3g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2893
|
|
15 Occ Alpha 1 (B3g) -0.2893
|
|
18 Vir Beta 1 (B2g) 0.0749
|
|
30 Vir Beta 2 (B2g) 0.1799
|
|
19 Vir Beta 1 (B3g) 0.0749
|
|
31 Vir Beta 2 (B3g) 0.1799
|
|
|
|
|
|
EOMSF-CCSD calculation: CPU 59.82 s wall 70.95 s
|
|
|
|
Total ccman2 time: CPU 133.11 s wall 165.34 s
|
|
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
|
|
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
|
|
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
|
|
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
|
|
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
|
|
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
|
|
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
|
|
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
|
|
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
|
|
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
|
|
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
|
|
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
|
|
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
|
|
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
|
|
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
|
|
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
|
|
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
|
|
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
|
|
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
|
|
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
|
|
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
|
|
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
|
|
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
|
|
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
|
|
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
|
|
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
|
|
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
|
|
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
|
|
4.440
|
|
32 Ag
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.690 -0.536 -0.507 -0.507 -0.385
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
|
|
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
|
|
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
|
|
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
|
|
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
|
|
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
|
|
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
|
|
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
|
|
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
|
|
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
|
|
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
|
|
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
|
|
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
|
|
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
|
|
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
|
|
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
|
|
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
|
|
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
|
|
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
|
|
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
|
|
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
|
|
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
|
|
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
|
|
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
|
|
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
|
|
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
|
|
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
|
|
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
|
|
3.681 3.681 4.449
|
|
23 B3u 23 B2u 32 Ag
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.206717 0.581046
|
|
2 C 0.206716 0.581046
|
|
3 C 0.206716 0.581046
|
|
4 C 0.206717 0.581046
|
|
5 H -0.206716 -0.081046
|
|
6 H -0.206716 -0.081046
|
|
7 H -0.206716 -0.081046
|
|
8 H -0.206716 -0.081046
|
|
--------------------------------------------------------
|
|
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 -21.7353 XY -0.0000 YY -21.7353
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.9234
|
|
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 -108.7160 XXXY -0.0000 XXYY -45.7452
|
|
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2914:03:282021MonMar2914:03:282021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@
|
|
|
|
Total job time: 175.59s(wall), 142.65s(cpu)
|
|
Mon Mar 29 14:03:28 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|