625 lines
34 KiB
Plaintext
625 lines
34 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_adc3_avdz.inp
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qchem AVDZ/CBD_sf_adc3_avdz.inp_40967.0 /mnt/beegfs/tmpdir/qchem40967/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc3_avdz.inp_40967.0 /mnt/beegfs/tmpdir/qchem40967/
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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 Mar 23 10:11:53 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem40967//
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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-ADC3
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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 = ADC(3)
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BASIS = aug-cc-pVDZ
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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SF_STATES = [2,2,0,0,0,0,0,0]
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 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 4000 MB is distributed as follows:
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MEM_STATIC is set to 100 MB
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QALLOC/CCMAN JOB total memory use is 3900 MB
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Warning: actual memory use might exceed 4000 MB
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Total QAlloc Memory Limit 4000 MB
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Mega-Array Size 98 MB
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MEM_STATIC part 100 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.439248
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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-11 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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An unrestricted Hartree-Fock SCF calculation will be
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performed using Pulay DIIS extrapolation
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SCF converges when DIIS error is below 1.0E-08
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---------------------------------------
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Cycle Energy DIIS Error
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---------------------------------------
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1 -155.1837102405 5.53E-02
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2 -153.6253389517 3.45E-03
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3 -153.6672805451 8.52E-04
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4 -153.6707343673 2.40E-04
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5 -153.6709465520 3.62E-05
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6 -153.6709841573 7.42E-06
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7 -153.6709950263 2.83E-06
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8 -153.6709996081 1.02E-06
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9 -153.6710003757 1.72E-07
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10 -153.6710004031 2.93E-08
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11 -153.6710004057 8.68E-09 Convergence criterion met
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---------------------------------------
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<S^2> = 2.0173
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SCF time: CPU 6.40 s wall 6.61 s
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SCF energy in the final basis set = -153.67100041
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Total energy in the final basis set = -153.67100041
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================================================================================
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| A D C M A N |
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------------------------------------------------------------------------------
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| Components: |
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| - libvmm - 1.3-trunk |
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| Authors: |
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| Evgeny Epifanovsky, Ilya Kaliman |
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| - libtensor - 2.5-trunk |
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| Authors: |
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| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
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| Ilya Kaliman |
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| - libwfa - 1.1-beta |
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| Authors: |
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| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
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| - libadc - 1.1-trunk |
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| Authors: |
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| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
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| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
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| - adcman - 2.6-trunk |
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| Authors: |
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| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
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| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
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| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
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| Authors of earlier versions of ADCMAN: |
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| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
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================================================================================
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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
|
||
|
|
-- 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
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.6710004057 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 91.813159, 91.813159, 20.760391]
|
||
|
|
Total <r^2> [a.u.]: 204.386708
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.5271660235 a.u.
|
||
|
|
Total energy: -154.1981664291 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 92.167399, 92.167399, 20.656354]
|
||
|
|
Total <r^2> [a.u.]: 204.991151
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(3) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.0290162150 a.u.
|
||
|
|
Total energy: -154.2271826441 a.u.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.886e-01 4.099e-01 0.1523 n n Guess.
|
||
|
|
1 4 0 1.524e-01 2.177e-01 0.0211 n n
|
||
|
|
2 6 0 4.827e-02 6.943e-02 -0.0053 n n
|
||
|
|
3 8 0 1.740e-02 2.550e-02 -0.0086 n n
|
||
|
|
4 10 0 4.852e-03 6.895e-03 -0.0089 n n
|
||
|
|
5 4 0 1.742e-03 2.626e-03 -0.0090 n n Subspace collapsed.
|
||
|
|
6 6 0 6.439e-04 9.234e-04 -0.0090 n n
|
||
|
|
7 8 0 2.416e-04 3.633e-04 -0.0090 n n
|
||
|
|
8 10 0 7.484e-05 1.113e-04 -0.0090 n n
|
||
|
|
9 4 0 3.045e-05 4.482e-05 -0.0090 n n Subspace collapsed.
|
||
|
|
10 6 0 1.355e-05 1.925e-05 -0.0090 n n
|
||
|
|
11 8 0 4.632e-06 6.599e-06 -0.0090 n n
|
||
|
|
12 10 0 1.848e-06 2.670e-06 -0.0090 n n
|
||
|
|
13 4 1 7.075e-07 1.121e-06 -0.0090 n y Subspace collapsed.
|
||
|
|
14 6 2 3.326e-07 5.358e-07 -0.0090 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0090 a.u. (converged)
|
||
|
|
State 1: excitation energy = -0.0057 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.013e-01 4.317e-01 0.2012 n n Guess.
|
||
|
|
1 4 0 1.226e-01 1.765e-01 0.0770 n n
|
||
|
|
2 6 0 4.594e-02 7.277e-02 0.0551 n n
|
||
|
|
3 8 0 1.972e-02 3.200e-02 0.0496 n n
|
||
|
|
4 10 0 6.500e-03 1.169e-02 0.0489 n n
|
||
|
|
5 4 0 2.641e-03 4.929e-03 0.0488 n n Subspace collapsed.
|
||
|
|
6 6 0 1.288e-03 2.465e-03 0.0488 n n
|
||
|
|
7 8 0 4.633e-04 8.833e-04 0.0488 n n
|
||
|
|
8 10 0 1.649e-04 3.171e-04 0.0488 n n
|
||
|
|
9 4 0 5.491e-05 1.041e-04 0.0488 n n Subspace collapsed.
|
||
|
|
10 6 0 2.831e-05 5.366e-05 0.0488 n n
|
||
|
|
11 8 0 9.164e-06 1.710e-05 0.0488 n n
|
||
|
|
12 10 0 4.157e-06 8.033e-06 0.0488 n n
|
||
|
|
13 4 1 1.503e-06 2.908e-06 0.0488 n y Subspace collapsed.
|
||
|
|
14 6 1 8.681e-07 1.707e-06 0.0488 n y
|
||
|
|
15 8 2 2.291e-07 4.482e-07 0.0488 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.0488 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0600 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 5.35758e-07
|
||
|
|
|
||
|
|
Total energy: -154.2361527267 a.u.
|
||
|
|
Excitation energy: -0.244088 eV
|
||
|
|
|
||
|
|
Osc. strength: -0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9488, V2^2 = 0.0512
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.5824
|
||
|
|
1 (B3g) A 1 (B3g) B -0.5824
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 3.94128e-07
|
||
|
|
|
||
|
|
Total energy: -154.2329190013 a.u.
|
||
|
|
Excitation energy: -0.156094 eV
|
||
|
|
|
||
|
|
Osc. strength: -0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9268, V2^2 = 0.0732
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B3g) B -0.5849
|
||
|
|
1 (B2g) A 1 (B2g) B -0.5849
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 4.48227e-07
|
||
|
|
|
||
|
|
Total energy: -154.1784311134 a.u.
|
||
|
|
Excitation energy: 1.326597 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8656, V2^2 = 0.1344
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B 0.5848
|
||
|
|
1 (B3g) A 1 (B2g) B -0.5848
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 9.54474e-08
|
||
|
|
|
||
|
|
Total energy: -154.1671523645 a.u.
|
||
|
|
Excitation energy: 1.633507 eV
|
||
|
|
|
||
|
|
Osc. strength: 0.000000
|
||
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9259, V2^2 = 0.0741
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B -0.6085
|
||
|
|
1 (B2g) A 1 (B3g) B -0.6085
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 313.45 s wall 3462.71 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 0.206716 0.581044
|
||
|
|
2 C 0.206716 0.581044
|
||
|
|
3 C 0.206716 0.581044
|
||
|
|
4 C 0.206716 0.581044
|
||
|
|
5 H -0.206716 -0.081044
|
||
|
|
6 H -0.206716 -0.081044
|
||
|
|
7 H -0.206716 -0.081044
|
||
|
|
8 H -0.206716 -0.081044
|
||
|
|
--------------------------------------------------------
|
||
|
|
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\HF\BasisUnspecified\44(3)\emonino\TueMar2311:09:442021TueMar2311:09:442021\0\\#,HF,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: 3470.81s(wall), 320.93s(cpu)
|
||
|
|
Tue Mar 23 11:09:44 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|