input and output
This commit is contained in:
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$comment
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EOM-SF-CCSD
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = eom-ccsd
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,0,0,0,0,0,0]
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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@ -0,0 +1,669 @@
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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_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/
|
||||
Welcome to Q-Chem
|
||||
A Quantum Leap Into The Future Of Chemistry
|
||||
|
||||
|
||||
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||||
|
||||
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||||
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||||
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||||
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||||
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||||
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||||
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||||
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||||
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||||
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||||
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||||
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||||
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||||
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||||
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||||
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||||
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||||
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||||
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||||
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||||
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||||
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||||
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||||
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||||
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||||
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||||
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||||
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||||
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||||
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||||
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||||
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||||
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||||
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||||
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||||
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||||
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||||
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||||
P. M. W. Gill, M. Head-Gordon
|
||||
|
||||
Contributors to earlier versions of Q-Chem not listed above:
|
||||
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||||
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||||
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||||
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||||
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||||
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||||
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||||
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||||
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||||
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||||
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||||
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||||
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||||
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||||
|
||||
Please cite Q-Chem as follows:
|
||||
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||||
DOI: 10.1080/00268976.2014.952696
|
||||
|
||||
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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|
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Q-Chem begins on Mon Feb 8 11:30:41 2021
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|
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem32997//
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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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--------------------------------------------------------------
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User input:
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||||
--------------------------------------------------------------
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||||
$comment
|
||||
EOM-SF-CCSD
|
||||
$end
|
||||
|
||||
$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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||||
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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 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVDZ
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There are 56 shells and 128 basis functions
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Total 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) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-14 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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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 -155.1272444610 2.75e-02
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2 -153.5858978649 1.86e-03
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3 -153.6286839895 4.87e-04
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4 -153.6322968740 1.29e-04
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5 -153.6324879919 4.28e-05
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6 -153.6325264875 1.94e-05
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7 -153.6325378061 6.36e-06
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8 -153.6325391742 1.13e-06
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9 -153.6325392120 2.55e-07
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10 -153.6325392146 6.10e-08
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11 -153.6325392181 1.46e-08
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12 -153.6325392170 2.62e-09
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13 -153.6325392180 4.72e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 6.02s wall 6.00s
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<S^2> = 2.017753801
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SCF energy in the final basis set = -153.6325392180
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Total energy in the final basis set = -153.6325392180
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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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|
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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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-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
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0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
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5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
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0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
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5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
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0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||||
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
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0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||||
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
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||||
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
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9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||||
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||||
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||||
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||||
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||||
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||||
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||||
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||||
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||||
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||||
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||||
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||||
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||||
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||||
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||||
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||||
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||||
4.434
|
||||
23 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.693 -0.556 -0.534 -0.453 -0.382
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||||
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||||
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||||
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||||
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||||
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||||
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||||
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||||
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||||
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||||
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||||
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||||
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||||
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||||
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||||
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||||
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||||
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||||
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||||
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||||
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||||
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||||
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||||
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||||
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||||
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||||
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||||
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||||
3.601 3.663 4.444
|
||||
23 B3u 23 B2u 23 B1g
|
||||
|
||||
Occupation and symmetry of molecular orbitals
|
||||
|
||||
Point group: D2h (8 irreducible representations).
|
||||
|
||||
Ag B1g B2g B3g Au B1u B2u B3u All
|
||||
------------------------------------------------------------------------
|
||||
All molecular orbitals:
|
||||
- Alpha 23 23 9 9 9 9 23 23 128
|
||||
- Beta 23 23 9 9 9 9 23 23 128
|
||||
------------------------------------------------------------------------
|
||||
Alpha orbitals:
|
||||
- Frozen occupied 1 1 0 0 0 0 1 1 4
|
||||
- Active occupied 3 1 1 1 0 1 2 2 11
|
||||
- Active virtual 19 21 8 8 9 8 20 20 113
|
||||
- Frozen virtual 0 0 0 0 0 0 0 0 0
|
||||
------------------------------------------------------------------------
|
||||
Beta orbitals:
|
||||
- Frozen occupied 1 1 0 0 0 0 1 1 4
|
||||
- Active occupied 3 1 0 0 0 1 2 2 9
|
||||
- Active virtual 19 21 9 9 9 8 20 20 115
|
||||
- Frozen virtual 0 0 0 0 0 0 0 0 0
|
||||
------------------------------------------------------------------------
|
||||
|
||||
Import integrals: CPU 0.00 s wall 0.00 s
|
||||
|
||||
Import integrals: CPU 19.80 s wall 29.19 s
|
||||
|
||||
MP2 amplitudes: CPU 1.39 s wall 2.29 s
|
||||
|
||||
Running a double precision version
|
||||
CCSD T amplitudes will be solved using DIIS.
|
||||
|
||||
Start Size MaxIter EConv TConv
|
||||
3 7 100 1.00e-06 1.00e-04
|
||||
------------------------------------------------------------------------------
|
||||
Energy (a.u.) Ediff Tdiff Comment
|
||||
------------------------------------------------------------------------------
|
||||
-154.15301304
|
||||
1 -154.16567505 1.27e-02 7.54e-01
|
||||
2 -154.18070123 1.50e-02 9.35e-02
|
||||
3 -154.18255010 1.85e-03 3.20e-02
|
||||
4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps.
|
||||
5 -154.18499424 5.25e-04 8.08e-03
|
||||
6 -154.18500988 1.56e-05 2.40e-03
|
||||
7 -154.18500658 3.30e-06 5.73e-04
|
||||
8 -154.18500803 1.45e-06 2.54e-04
|
||||
9 -154.18500846 4.39e-07 6.51e-05
|
||||
------------------------------------------------------------------------------
|
||||
-154.18500846 CCSD T converged.
|
||||
|
||||
End of double precision
|
||||
SCF energy = -153.63253922
|
||||
MP2 energy = -154.15301304
|
||||
CCSD correlation energy = -0.55246925
|
||||
CCSD total energy = -154.18500846
|
||||
|
||||
CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes:
|
||||
|
||||
Amplitude Orbitals with energies
|
||||
0.0353 1 (B1u) B -> 6 (B1u) B
|
||||
-0.3824 0.8751
|
||||
-0.0251 1 (B1u) B -> 2 (B1u) B
|
||||
-0.3824 0.1243
|
||||
-0.0139 1 (B3g) A -> 6 (B3g) A
|
||||
-0.2403 1.0450
|
||||
-0.0123 1 (B3g) A -> 4 (B3g) A
|
||||
-0.2403 0.6235
|
||||
|
||||
Amplitude Orbitals with energies
|
||||
-0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B
|
||||
-0.2403 -0.3824 0.2125 0.0466
|
||||
0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A
|
||||
-0.2403 -0.3824 0.0466 0.2125
|
||||
0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B
|
||||
-0.3824 -0.2403 0.2125 0.0466
|
||||
-0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A
|
||||
-0.3824 -0.2403 0.0466 0.2125
|
||||
|
||||
Computing CCSD intermediates for later calculations in double precision
|
||||
Finished.
|
||||
|
||||
CCSD calculation: CPU 72.18 s wall 74.97 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 1.86e-01 3.3817 5.4213
|
||||
1 0 6 4.67e-02 1.0862 2.7918
|
||||
2 0 8 6.65e-03 0.1989 1.8678
|
||||
3 0 10 9.80e-04 0.0357 1.7319
|
||||
4 0 12 9.08e-05 0.0236 1.7253
|
||||
5 1 14 9.29e-06 0.0205 1.7242*
|
||||
6 2 15 4.67e-06 0.0201* 1.7242*
|
||||
|
||||
Davidson procedure converged
|
||||
|
||||
EOMSF transition 1/Ag
|
||||
Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV.
|
||||
R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06
|
||||
Conv-d = yes
|
||||
|
||||
Amplitude Transitions between orbitals
|
||||
-0.6324 1 (B2g) A -> 1 (B2g) B
|
||||
0.5451 1 (B3g) A -> 1 (B3g) B
|
||||
0.4025 1 (B3g) A -> 2 (B3g) B
|
||||
-0.2448 1 (B2g) A -> 2 (B2g) B
|
||||
|
||||
Summary of significant orbitals:
|
||||
|
||||
Number Type Irrep Energy
|
||||
14 Occ Alpha 1 (B2g) -0.3427
|
||||
15 Occ Alpha 1 (B3g) -0.2403
|
||||
17 Vir Beta 1 (B2g) 0.0466
|
||||
27 Vir Beta 2 (B2g) 0.1643
|
||||
19 Vir Beta 1 (B3g) 0.0923
|
||||
32 Vir Beta 2 (B3g) 0.1989
|
||||
|
||||
|
||||
EOMSF transition 2/Ag
|
||||
Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV.
|
||||
R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06
|
||||
Conv-d = yes
|
||||
|
||||
Amplitude Transitions between orbitals
|
||||
-0.6405 1 (B2g) A -> 1 (B2g) B
|
||||
-0.5857 1 (B3g) A -> 1 (B3g) B
|
||||
-0.3511 1 (B3g) A -> 2 (B3g) B
|
||||
-0.2172 1 (B2g) A -> 2 (B2g) B
|
||||
|
||||
Summary of significant orbitals:
|
||||
|
||||
Number Type Irrep Energy
|
||||
14 Occ Alpha 1 (B2g) -0.3427
|
||||
15 Occ Alpha 1 (B3g) -0.2403
|
||||
17 Vir Beta 1 (B2g) 0.0466
|
||||
27 Vir Beta 2 (B2g) 0.1643
|
||||
19 Vir Beta 1 (B3g) 0.0923
|
||||
32 Vir Beta 2 (B3g) 0.1989
|
||||
|
||||
|
||||
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 1.81e-01 1.9286 7.7655
|
||||
1 0 6 5.12e-02 -0.6430 5.1313
|
||||
2 0 8 1.49e-02 -1.4873 3.3806
|
||||
3 0 10 2.57e-03 -1.5841 2.6992
|
||||
4 0 12 2.80e-04 -1.5888 2.6389
|
||||
5 1 14 2.92e-05 -1.5905* 2.6275
|
||||
6 2 15 4.81e-06 -1.5905* 2.6254*
|
||||
|
||||
Davidson procedure converged
|
||||
|
||||
EOMSF transition 1/B1g
|
||||
Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV.
|
||||
R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06
|
||||
Conv-d = yes
|
||||
|
||||
Amplitude Transitions between orbitals
|
||||
0.8781 1 (B3g) A -> 1 (B2g) B
|
||||
0.3276 1 (B3g) A -> 2 (B2g) B
|
||||
-0.1526 1 (B2g) A -> 1 (B3g) B
|
||||
-0.1361 1 (B2g) A -> 2 (B3g) B
|
||||
|
||||
Summary of significant orbitals:
|
||||
|
||||
Number Type Irrep Energy
|
||||
14 Occ Alpha 1 (B2g) -0.3427
|
||||
15 Occ Alpha 1 (B3g) -0.2403
|
||||
17 Vir Beta 1 (B2g) 0.0466
|
||||
27 Vir Beta 2 (B2g) 0.1643
|
||||
19 Vir Beta 1 (B3g) 0.0923
|
||||
32 Vir Beta 2 (B3g) 0.1989
|
||||
|
||||
|
||||
EOMSF transition 2/B1g
|
||||
Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV.
|
||||
R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06
|
||||
Conv-d = yes
|
||||
|
||||
Amplitude Transitions between orbitals
|
||||
0.7478 1 (B2g) A -> 1 (B3g) B
|
||||
0.5280 1 (B2g) A -> 2 (B3g) B
|
||||
0.2041 1 (B3g) A -> 1 (B2g) B
|
||||
-0.0846 1 (B2g) A -> 4 (B3g) B
|
||||
|
||||
Summary of significant orbitals:
|
||||
|
||||
Number Type Irrep Energy
|
||||
14 Occ Alpha 1 (B2g) -0.3427
|
||||
15 Occ Alpha 1 (B3g) -0.2403
|
||||
17 Vir Beta 1 (B2g) 0.0466
|
||||
19 Vir Beta 1 (B3g) 0.0923
|
||||
32 Vir Beta 2 (B3g) 0.1989
|
||||
60 Vir Beta 4 (B3g) 0.6553
|
||||
|
||||
|
||||
EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s
|
||||
|
||||
Total ccman2 time: CPU 183.13 s wall 199.15 s
|
||||
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||||
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||||
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||||
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||||
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||||
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||||
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||||
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||||
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||||
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||||
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||||
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||||
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||||
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||||
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||||
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||||
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||||
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||||
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||||
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||||
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||||
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||||
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||||
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||||
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||||
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||||
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||||
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||||
4.434
|
||||
23 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.693 -0.556 -0.534 -0.453 -0.382
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||||
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||||
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||||
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||||
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||||
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||||
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||||
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||||
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||||
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||||
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||||
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||||
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||||
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||||
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||||
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||||
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||||
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||||
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||||
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||||
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||||
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||||
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||||
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||||
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||||
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||||
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||||
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||||
3.601 3.663 4.444
|
||||
23 B3u 23 B2u 23 B1g
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C 0.205349 0.579517
|
||||
2 C 0.205349 0.579517
|
||||
3 C 0.205349 0.579517
|
||||
4 C 0.205349 0.579517
|
||||
5 H -0.205349 -0.079517
|
||||
6 H -0.205349 -0.079517
|
||||
7 H -0.205349 -0.079517
|
||||
8 H -0.205349 -0.079517
|
||||
--------------------------------------------------------
|
||||
Sum of atomic charges = -0.000000
|
||||
Sum of spin charges = 2.000000
|
||||
|
||||
-----------------------------------------------------------------
|
||||
Cartesian Multipole Moments
|
||||
-----------------------------------------------------------------
|
||||
Charge (ESU x 10^10)
|
||||
-0.0000
|
||||
Dipole Moment (Debye)
|
||||
X 0.0000 Y -0.0000 Z 0.0000
|
||||
Tot 0.0000
|
||||
Quadrupole Moments (Debye-Ang)
|
||||
XX -20.7234 XY -0.0000 YY -22.7866
|
||||
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
||||
Octopole Moments (Debye-Ang^2)
|
||||
XXX 0.0000 XXY -0.0000 XYY 0.0000
|
||||
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
|
||||
YYZ 0.0000 XZZ 0.0000 YZZ -0.0000
|
||||
ZZZ 0.0000
|
||||
Hexadecapole Moments (Debye-Ang^3)
|
||||
XXXX -134.1328 XXXY 0.0000 XXYY -32.2292
|
||||
XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
|
||||
|
||||
Total job time: 206.87s(wall), 190.57s(cpu)
|
||||
Mon Feb 8 11:34:08 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,26 @@
|
|||
$comment
|
||||
EOM-SF-CCSD
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C -0.78248546 -0.67208001 0.00000000
|
||||
C 0.78248546 -0.67208001 0.00000000
|
||||
C -0.78248546 0.67208001 0.00000000
|
||||
C 0.78248546 0.67208001 0.00000000
|
||||
H -1.54227765 -1.43404123 -0.00000000
|
||||
H 1.54227765 -1.43404123 0.00000000
|
||||
H -1.54227765 1.43404123 0.00000000
|
||||
H 1.54227765 1.43404123 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = eom-ccsd
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
MAX_SCF_CYCLES = 100
|
||||
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||
UNRESTRICTED = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
|
|
@ -0,0 +1,26 @@
|
|||
$comment
|
||||
EOM-SF-CCSD
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C -0.78248546 -0.67208001 0.00000000
|
||||
C 0.78248546 -0.67208001 0.00000000
|
||||
C -0.78248546 0.67208001 0.00000000
|
||||
C 0.78248546 0.67208001 0.00000000
|
||||
H -1.54227765 -1.43404123 -0.00000000
|
||||
H 1.54227765 -1.43404123 0.00000000
|
||||
H -1.54227765 1.43404123 0.00000000
|
||||
H 1.54227765 1.43404123 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = eom-ccsd
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
MAX_SCF_CYCLES = 100
|
||||
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||
UNRESTRICTED = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
|
|
@ -0,0 +1,473 @@
|
|||
|
||||
Running Job 1 of 1 AVTZ/CBD_eom_sf_ccsd_avtz.inp
|
||||
qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 /mnt/beegfs/tmpdir/qchem34857/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 /mnt/beegfs/tmpdir/qchem34857/
|
||||
Welcome to Q-Chem
|
||||
A Quantum Leap Into The Future Of Chemistry
|
||||
|
||||
|
||||
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||||
|
||||
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||||
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||||
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||||
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||||
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||||
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||||
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||||
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||||
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||||
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||||
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||||
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||||
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||||
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||||
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||||
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||||
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||||
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||||
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||||
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||||
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||||
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||||
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||||
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||||
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||||
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||||
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||||
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||||
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||||
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||||
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||||
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||||
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||||
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||||
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||||
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||||
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||||
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||||
P. M. W. Gill, M. Head-Gordon
|
||||
|
||||
Contributors to earlier versions of Q-Chem not listed above:
|
||||
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||||
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||||
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||||
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||||
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||||
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||||
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||||
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||||
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||||
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||||
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||||
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||||
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||||
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||||
|
||||
Please cite Q-Chem as follows:
|
||||
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||||
DOI: 10.1080/00268976.2014.952696
|
||||
|
||||
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
||||
|
||||
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||
http://arma.sourceforge.net/
|
||||
|
||||
Q-Chem begins on Mon Feb 8 15:38:06 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem34857//
|
||||
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||
MEM_TOTAL 5000
|
||||
NAlpha2: 30
|
||||
NElect 28
|
||||
Mult 3
|
||||
Core orbitals will be frozen
|
||||
|
||||
Checking the input file for inconsistencies... ...done.
|
||||
|
||||
--------------------------------------------------------------
|
||||
User input:
|
||||
--------------------------------------------------------------
|
||||
$comment
|
||||
EOM-SF-CCSD
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C -0.78248546 -0.67208001 0.00000000
|
||||
C 0.78248546 -0.67208001 0.00000000
|
||||
C -0.78248546 0.67208001 0.00000000
|
||||
C 0.78248546 0.67208001 0.00000000
|
||||
H -1.54227765 -1.43404123 -0.00000000
|
||||
H 1.54227765 -1.43404123 0.00000000
|
||||
H -1.54227765 1.43404123 0.00000000
|
||||
H 1.54227765 1.43404123 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = eom-ccsd
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
MAX_SCF_CYCLES = 100
|
||||
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||
UNRESTRICTED = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||||
2 C -0.7824854600 0.6720800100 0.0000000000
|
||||
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||||
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||||
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||||
6 H -1.5422776500 1.4340412300 0.0000000000
|
||||
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||||
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||||
----------------------------------------------------------------
|
||||
Molecular Point Group D2h NOp = 8
|
||||
Largest Abelian Subgroup D2h NOp = 8
|
||||
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||||
There are 15 alpha and 13 beta electrons
|
||||
Requested basis set is aug-cc-pVTZ
|
||||
There are 92 shells and 276 basis functions
|
||||
Total memory of 5000 MB is distributed as follows:
|
||||
MEM_STATIC is set to 192 MB
|
||||
QALLOC/CCMAN JOB total memory use is 4808 MB
|
||||
Warning: actual memory use might exceed 5000 MB
|
||||
|
||||
Total QAlloc Memory Limit 5000 MB
|
||||
Mega-Array Size 188 MB
|
||||
MEM_STATIC part 192 MB
|
||||
|
||||
Distance Matrix (Angstroms)
|
||||
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||
C ( 2) 1.564971
|
||||
C ( 3) 1.344160 2.062983
|
||||
C ( 4) 2.062983 1.344160 1.564971
|
||||
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||||
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||||
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||||
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||||
H ( 7)
|
||||
H ( 8) 3.084555
|
||||
|
||||
A cutoff of 1.0D-14 yielded 4260 shell pairs
|
||||
There are 38516 function pairs ( 51904 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 3.19E-06
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Hartree-Fock
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.1267750153 1.28e-02
|
||||
2 -153.6210268397 8.97e-04
|
||||
3 -153.6647929498 2.42e-04
|
||||
4 -153.6686566901 7.39e-05
|
||||
5 -153.6689148835 2.10e-05
|
||||
6 -153.6689563784 9.43e-06
|
||||
7 -153.6689682559 3.47e-06
|
||||
8 -153.6689701586 7.04e-07
|
||||
9 -153.6689701225 1.57e-07
|
||||
10 -153.6689701544 3.87e-08
|
||||
11 -153.6689702070 1.04e-08
|
||||
12 -153.6689701904 3.86e-09
|
||||
13 -153.6689702004 2.30e-09
|
||||
14 -153.6689701810 2.58e-09
|
||||
15 -153.6689702389 3.84e-09
|
||||
16 -153.6689701924 1.37e-09
|
||||
17 -153.6689702562 3.14e-09
|
||||
18 -153.6689701933 2.29e-09
|
||||
19 -153.6689701920 1.83e-09
|
||||
20 -153.6689701957 1.92e-09
|
||||
21 -153.6689702336 1.86e-09
|
||||
22 -153.6689702073 1.94e-09
|
||||
23 -153.6689701237 6.92e-09
|
||||
24 -153.6689702388 2.04e-09
|
||||
25 -153.6689701790 2.66e-09
|
||||
26 -153.6689702158 1.81e-09
|
||||
27 -153.6689702236 2.93e-09
|
||||
28 -153.6689702528 3.54e-09
|
||||
29 -153.6689702046 2.80e-09
|
||||
30 -153.6689702129 1.99e-09
|
||||
31 -153.6689702234 1.10e-09
|
||||
32 -153.6689702249 1.87e-09
|
||||
33 -153.6689701740 2.77e-09
|
||||
34 -153.6689701912 2.45e-09
|
||||
35 -153.6689701841 3.09e-09
|
||||
36 -153.6689701900 1.28e-09
|
||||
37 -153.6689702308 2.10e-09
|
||||
38 -153.6689701874 3.18e-09
|
||||
39 -153.6689701970 4.18e-09
|
||||
40 -153.6689702420 2.57e-09
|
||||
41 -153.6689702563 3.40e-09
|
||||
42 -153.6689701932 1.68e-09
|
||||
43 -153.6689701924 1.82e-09
|
||||
44 -153.6689702502 2.43e-09
|
||||
45 -153.6689702041 1.47e-09
|
||||
46 -153.6689702142 1.39e-09
|
||||
47 -153.6689701701 3.04e-09
|
||||
48 -153.6689702283 2.54e-09
|
||||
49 -153.6689701638 3.09e-09
|
||||
50 -153.6689701861 2.38e-09
|
||||
51 -153.6689701583 2.73e-09
|
||||
52 -153.6689702159 1.69e-09
|
||||
53 -153.6689701553 3.24e-09
|
||||
54 -153.6689701756 3.51e-09
|
||||
55 -153.6689701963 1.69e-09
|
||||
56 -153.6689702094 1.87e-09
|
||||
57 -153.6689702601 2.73e-09
|
||||
58 -153.6689701686 3.75e-09
|
||||
59 -153.6689702320 1.40e-09
|
||||
60 -153.6689702480 3.64e-09
|
||||
61 -153.6689701832 2.88e-09
|
||||
62 -153.6689702629 4.04e-09
|
||||
63 -153.6689701468 5.78e-09
|
||||
64 -153.6689701531 3.23e-09
|
||||
65 -153.6689701400 5.30e-09
|
||||
66 -153.6689701336 5.50e-09
|
||||
67 -153.6689701721 5.00e-09
|
||||
68 -153.6689702059 1.46e-09
|
||||
69 -153.6689702129 1.33e-09
|
||||
70 -153.6689702364 2.45e-09
|
||||
71 -153.6689702548 4.80e-09
|
||||
72 -153.6689701507 4.73e-09
|
||||
73 -153.6689701643 2.98e-09
|
||||
74 -153.6689702165 7.74e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 523.63s wall 524.00s
|
||||
<S^2> = 2.019209590
|
||||
SCF energy in the final basis set = -153.6689702165
|
||||
Total energy in the final basis set = -153.6689702165
|
||||
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
|
||||
CCMAN2: suite of methods based on coupled cluster
|
||||
and equation of motion theories.
|
||||
|
||||
Components:
|
||||
* libvmm-1.3-trunk
|
||||
by Evgeny Epifanovsky, Ilya Kaliman.
|
||||
* libtensor-2.5-trunk
|
||||
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
|
||||
Ilya Kaliman.
|
||||
* libcc-2.5-trunk
|
||||
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
|
||||
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
|
||||
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
|
||||
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
|
||||
|
||||
CCMAN original authors:
|
||||
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
|
||||
Edward F. C. Byrd (2000)
|
||||
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
|
||||
Ana-Maria C. Cristian (2003)
|
||||
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
|
||||
Prashant Manohar (2009)
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
|
||||
|
||||
Allocating and initializing 4808MB of RAM...
|
||||
Calculation will run on 1 core.
|
||||
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
||||
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
|
||||
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
|
||||
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||||
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
|
||||
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
|
||||
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
|
||||
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
|
||||
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
|
||||
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
|
||||
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
|
||||
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
|
||||
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
|
||||
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
|
||||
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
|
||||
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
|
||||
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
|
||||
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||||
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
|
||||
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
||||
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
|
||||
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
|
||||
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
|
||||
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
|
||||
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
|
||||
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
|
||||
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
|
||||
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||||
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
|
||||
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
|
||||
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
|
||||
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
|
||||
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
|
||||
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
||||
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
|
||||
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
|
||||
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
|
||||
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
||||
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
|
||||
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
|
||||
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
|
||||
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||||
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
|
||||
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||||
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
|
||||
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
||||
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
|
||||
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
|
||||
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
|
||||
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
||||
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
|
||||
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
|
||||
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
|
||||
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
|
||||
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
|
||||
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
||||
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
|
||||
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||||
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
|
||||
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
|
||||
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
|
||||
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||||
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
||||
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||||
7.705 14.797 17.069 17.531 17.566
|
||||
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.692 -0.556 -0.535 -0.452 -0.382
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
||||
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
||||
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
||||
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
||||
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
||||
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
||||
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
||||
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
||||
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
||||
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
||||
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
||||
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
||||
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
||||
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
||||
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
||||
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
||||
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
||||
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||||
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
||||
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
||||
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
||||
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
||||
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
||||
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
||||
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
||||
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
||||
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
||||
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
||||
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
||||
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
||||
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
||||
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||||
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
||||
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
||||
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
||||
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
||||
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
||||
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
||||
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
||||
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
||||
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
||||
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
||||
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
||||
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
||||
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
||||
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||||
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
||||
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||||
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
||||
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
||||
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
||||
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
||||
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
||||
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
||||
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
||||
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
||||
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
||||
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
||||
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
||||
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||||
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
||||
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||||
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
||||
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||||
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
||||
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||
|
||||
Occupation and symmetry of molecular orbitals
|
||||
|
||||
Point group: D2h (8 irreducible representations).
|
||||
|
||||
Ag B1g B2g B3g Au B1u B2u B3u All
|
||||
------------------------------------------------------------------------
|
||||
All molecular orbitals:
|
||||
- Alpha 46 46 23 23 23 23 46 46 276
|
||||
- Beta 46 46 23 23 23 23 46 46 276
|
||||
------------------------------------------------------------------------
|
||||
Alpha orbitals:
|
||||
- Frozen occupied 1 1 0 0 0 0 1 1 4
|
||||
- Active occupied 3 1 1 1 0 1 2 2 11
|
||||
- Active virtual 42 44 22 22 23 22 43 43 261
|
||||
- Frozen virtual 0 0 0 0 0 0 0 0 0
|
||||
------------------------------------------------------------------------
|
||||
Beta orbitals:
|
||||
- Frozen occupied 1 1 0 0 0 0 1 1 4
|
||||
- Active occupied 3 1 0 0 0 1 2 2 9
|
||||
- Active virtual 42 44 23 23 23 22 43 43 263
|
||||
- Frozen virtual 0 0 0 0 0 0 0 0 0
|
||||
------------------------------------------------------------------------
|
||||
|
||||
Import integrals: CPU 0.00 s wall 0.00 s
|
||||
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
#!/bin/bash
|
||||
#SBATCH --job-name=EOM-SF-CCSD
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 4
|
||||
#SBATCH -p q-chem
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
||||
qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp AVTZ/CBD_eom_sf_ccsd_avtz.log
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
$comment
|
||||
EOM-SF-CC(2,3)
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C -0.78248546 -0.67208001 0.00000000
|
||||
C 0.78248546 -0.67208001 0.00000000
|
||||
C -0.78248546 0.67208001 0.00000000
|
||||
C 0.78248546 0.67208001 0.00000000
|
||||
H -1.54227765 -1.43404123 -0.00000000
|
||||
H 1.54227765 -1.43404123 0.00000000
|
||||
H -1.54227765 1.43404123 0.00000000
|
||||
H 1.54227765 1.43404123 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = eom-cc(2,3)
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||
UNRESTRICTED = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
|
|
@ -0,0 +1,246 @@
|
|||
|
||||
Running Job 1 of 1 AVTZ/CBD_eom_sf_cc2_3_avtz.inp
|
||||
qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp_35055.0 /mnt/beegfs/tmpdir/qchem35055/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_cc2_3_avtz.inp_35055.0 /mnt/beegfs/tmpdir/qchem35055/
|
||||
Welcome to Q-Chem
|
||||
A Quantum Leap Into The Future Of Chemistry
|
||||
|
||||
|
||||
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||||
|
||||
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||||
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||||
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||||
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||||
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||||
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||||
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||||
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||||
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||||
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||||
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||||
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||||
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||||
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||||
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||||
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||||
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||||
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||||
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||||
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||||
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||||
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||||
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||||
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||||
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||||
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||||
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||||
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||||
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||||
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||||
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||||
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||||
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||||
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||||
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||||
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||||
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||||
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||||
P. M. W. Gill, M. Head-Gordon
|
||||
|
||||
Contributors to earlier versions of Q-Chem not listed above:
|
||||
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||||
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||||
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||||
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||||
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||||
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||||
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||||
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||||
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||||
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||||
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||||
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||||
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||||
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||||
|
||||
Please cite Q-Chem as follows:
|
||||
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||||
DOI: 10.1080/00268976.2014.952696
|
||||
|
||||
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
||||
|
||||
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||
http://arma.sourceforge.net/
|
||||
|
||||
Q-Chem begins on Mon Feb 8 15:40:50 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem35055//
|
||||
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||
MEM_TOTAL 5000
|
||||
NAlpha2: 30
|
||||
NElect 28
|
||||
Mult 3
|
||||
Core orbitals will be frozen
|
||||
|
||||
Checking the input file for inconsistencies... ...done.
|
||||
|
||||
--------------------------------------------------------------
|
||||
User input:
|
||||
--------------------------------------------------------------
|
||||
$comment
|
||||
EOM-SF-CC(2,3)
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C -0.78248546 -0.67208001 0.00000000
|
||||
C 0.78248546 -0.67208001 0.00000000
|
||||
C -0.78248546 0.67208001 0.00000000
|
||||
C 0.78248546 0.67208001 0.00000000
|
||||
H -1.54227765 -1.43404123 -0.00000000
|
||||
H 1.54227765 -1.43404123 0.00000000
|
||||
H -1.54227765 1.43404123 0.00000000
|
||||
H 1.54227765 1.43404123 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = eom-cc(2,3)
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||
UNRESTRICTED = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||||
2 C -0.7824854600 0.6720800100 0.0000000000
|
||||
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||||
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||||
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||||
6 H -1.5422776500 1.4340412300 0.0000000000
|
||||
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||||
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||||
----------------------------------------------------------------
|
||||
Molecular Point Group D2h NOp = 8
|
||||
Largest Abelian Subgroup D2h NOp = 8
|
||||
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||||
There are 15 alpha and 13 beta electrons
|
||||
Requested basis set is aug-cc-pVTZ
|
||||
There are 92 shells and 276 basis functions
|
||||
Total memory of 5000 MB is distributed as follows:
|
||||
MEM_STATIC is set to 192 MB
|
||||
QALLOC/CCMAN JOB total memory use is 4808 MB
|
||||
Warning: actual memory use might exceed 5000 MB
|
||||
|
||||
Total QAlloc Memory Limit 5000 MB
|
||||
Mega-Array Size 188 MB
|
||||
MEM_STATIC part 192 MB
|
||||
|
||||
Distance Matrix (Angstroms)
|
||||
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||
C ( 2) 1.564971
|
||||
C ( 3) 1.344160 2.062983
|
||||
C ( 4) 2.062983 1.344160 1.564971
|
||||
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||||
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||||
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||||
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||||
H ( 7)
|
||||
H ( 8) 3.084555
|
||||
|
||||
A cutoff of 1.0D-14 yielded 4260 shell pairs
|
||||
There are 38516 function pairs ( 51904 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 3.19E-06
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Hartree-Fock
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.1267750153 1.28e-02
|
||||
2 -153.6210268397 8.97e-04
|
||||
3 -153.6647929498 2.42e-04
|
||||
4 -153.6686566901 7.39e-05
|
||||
5 -153.6689148835 2.10e-05
|
||||
6 -153.6689563784 9.43e-06
|
||||
7 -153.6689682559 3.47e-06
|
||||
8 -153.6689701586 7.04e-07
|
||||
9 -153.6689701225 1.57e-07
|
||||
10 -153.6689701544 3.87e-08
|
||||
11 -153.6689702070 1.04e-08
|
||||
12 -153.6689701904 3.86e-09
|
||||
13 -153.6689702004 2.30e-09
|
||||
14 -153.6689701810 2.58e-09
|
||||
15 -153.6689702389 3.84e-09
|
||||
16 -153.6689701924 1.37e-09
|
||||
17 -153.6689702562 3.14e-09
|
||||
18 -153.6689701933 2.29e-09
|
||||
19 -153.6689701920 1.83e-09
|
||||
20 -153.6689701957 1.92e-09
|
||||
21 -153.6689702336 1.86e-09
|
||||
22 -153.6689702073 1.94e-09
|
||||
23 -153.6689701237 6.92e-09
|
||||
24 -153.6689702388 2.04e-09
|
||||
25 -153.6689701790 2.66e-09
|
||||
26 -153.6689702158 1.81e-09
|
||||
27 -153.6689702236 2.93e-09
|
||||
28 -153.6689702528 3.54e-09
|
||||
29 -153.6689702046 2.80e-09
|
||||
30 -153.6689702129 1.99e-09
|
||||
31 -153.6689702234 1.10e-09
|
||||
32 -153.6689702249 1.87e-09
|
||||
33 -153.6689701740 2.77e-09
|
||||
34 -153.6689701912 2.45e-09
|
||||
35 -153.6689701841 3.09e-09
|
||||
36 -153.6689701900 1.28e-09
|
||||
37 -153.6689702308 2.10e-09
|
||||
38 -153.6689701874 3.18e-09
|
||||
39 -153.6689701970 4.18e-09
|
||||
40 -153.6689702420 2.57e-09
|
||||
41 -153.6689702563 3.40e-09
|
||||
42 -153.6689701932 1.68e-09
|
||||
43 -153.6689701924 1.82e-09
|
||||
44 -153.6689702502 2.43e-09
|
||||
45 -153.6689702041 1.47e-09
|
||||
46 -153.6689702142 1.39e-09
|
||||
47 -153.6689701701 3.04e-09
|
||||
48 -153.6689702283 2.54e-09
|
||||
49 -153.6689701638 3.09e-09
|
||||
50 -153.6689701861 2.38e-09
|
||||
gen_scfman_exception: SCF failed to converge
|
||||
|
||||
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
|
||||
|
||||
Error in gen_scfman
|
||||
|
||||
|
||||
Please submit a crash report at q-chem.com/reporter
|
||||
|
||||
|
||||
|
|
@ -1,11 +1,11 @@
|
|||
#!/bin/bash
|
||||
#SBATCH --job-name=EOM-CC(2,3)
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 8
|
||||
#SBATCH -n 4
|
||||
#SBATCH -p q-chem
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
||||
qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp AVDZ/CBD_eom_sf_cc2_3_avdz.log
|
||||
qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp AVTZ/CBD_eom_sf_cc2_3_avtz.log
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
|
||||
Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp
|
||||
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/
|
||||
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/
|
||||
Welcome to Q-Chem
|
||||
A Quantum Leap Into The Future Of Chemistry
|
||||
|
||||
|
|
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ 0
|
|||
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||
http://arma.sourceforge.net/
|
||||
|
||||
Q-Chem begins on Sun Feb 7 21:23:15 2021
|
||||
Q-Chem begins on Mon Feb 8 11:27:16 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem25844//
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem32399//
|
||||
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||
MEM_TOTAL 5000
|
||||
|
|
@ -201,7 +201,7 @@ $end
|
|||
11 -153.6778601363 5.88E-09 Convergence criterion met
|
||||
---------------------------------------
|
||||
<S^2> = 2.0193
|
||||
SCF time: CPU 981.16 s wall 983.22 s
|
||||
SCF time: CPU 1092.14 s wall 1093.83 s
|
||||
SCF energy in the final basis set = -153.67786014
|
||||
Total energy in the final basis set = -153.67786014
|
||||
================================================================================
|
||||
|
|
@ -503,29 +503,3 @@ $end
|
|||
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
||||
26.430 26.656
|
||||
79 B1g 80 B3u
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
HF Summary
|
||||
--------------------------------------------------------------------------------
|
||||
Energy: -153.6778601363 a.u.
|
||||
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
|
||||
Total dipole [Debye]: 0.000000
|
||||
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
|
||||
Total <r^2> [a.u.]: 207.580841
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
MP(2) Summary
|
||||
--------------------------------------------------------------------------------
|
||||
MP energy contribution: -0.7691395495 a.u.
|
||||
Total energy: -154.4469996858 a.u.
|
||||
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
|
||||
Total dipole [Debye]: 0.000000
|
||||
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
|
||||
Total <r^2> [a.u.]: 206.780680
|
||||
--------------------------------------------------------------------------------
|
||||
Starting Davidson for excited states of irrep Ag ...
|
||||
--------------------------------------------------------------------------------
|
||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||||
--------------------------------------------------------------------------------
|
||||
2 0 3.970e-01 5.628e-01 0.1930 n n Guess.
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-ADC2-X
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 8
|
||||
#SBATCH -n 4
|
||||
#SBATCH -p q-chem
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-ADC3
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 8
|
||||
#SBATCH -n 4
|
||||
#SBATCH -p q-chem
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
|
|
|||
|
|
@ -1,46 +1,17 @@
|
|||
$comment
|
||||
SCF_GUESS
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 1
|
||||
C -1.47868321 -1.27004715 0.00000000
|
||||
C 1.47868321 -1.27004715 0.00000000
|
||||
C -1.47868321 1.27004715 0.00000000
|
||||
C 1.47868321 1.27004715 0.00000000
|
||||
H -2.91448237 -2.70994518 -0.00000000
|
||||
H 2.91448237 -2.70994518 0.00000000
|
||||
H -2.91448237 2.70994518 0.00000000
|
||||
H 2.91448237 2.70994518 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = HF
|
||||
BASIS = aug-cc-pVQZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 1
|
||||
UNRESTRICTED = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
|
||||
@@@@@
|
||||
|
||||
$comment
|
||||
SF-CIS
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C -1.47868321 -1.27004715 0.00000000
|
||||
C 1.47868321 -1.27004715 0.00000000
|
||||
C -1.47868321 1.27004715 0.00000000
|
||||
C 1.47868321 1.27004715 0.00000000
|
||||
H -2.91448237 -2.70994518 -0.00000000
|
||||
H 2.91448237 -2.70994518 0.00000000
|
||||
H -2.91448237 2.70994518 0.00000000
|
||||
H 2.91448237 2.70994518 -0.00000000
|
||||
C -0.78248546 -0.67208001 0.00000000
|
||||
C 0.78248546 -0.67208001 0.00000000
|
||||
C -0.78248546 0.67208001 0.00000000
|
||||
C 0.78248546 0.67208001 0.00000000
|
||||
H -1.54227765 -1.43404123 -0.00000000
|
||||
H 1.54227765 -1.43404123 0.00000000
|
||||
H -1.54227765 1.43404123 0.00000000
|
||||
H 1.54227765 1.43404123 -0.00000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
|
|
@ -53,9 +24,8 @@ MAX_SCF_CYCLES = 100
|
|||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 10
|
||||
CIS_N_ROOTS = 20
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
SCF_GUESS = READ
|
||||
$end
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,7 +1,7 @@
|
|||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-CIS
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 8
|
||||
#SBATCH -n 4
|
||||
#SBATCH -p q-chem
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
|
|
|||
Loading…
Reference in New Issue