CBD/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log

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Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp
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qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/
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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/
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Q-Chem begins on Mon Mar 1 11:25:42 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem24118//
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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
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-M06-2X
$end
$molecule
0 3
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C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
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$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
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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
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----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
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
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
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)
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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
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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
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
-----------------------------------------------------------------------
Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
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1 -155.7374035506 6.75e-03
2 -154.5737501047 6.15e-04
3 -154.5901721275 4.76e-04
4 -154.6183807346 5.89e-05
5 -154.6188477433 8.48e-06
6 -154.6188602812 2.56e-06
7 -154.6188617397 6.17e-07
8 -154.6188618435 1.41e-07
9 -154.6188618475 3.10e-08
10 -154.6188618477 3.12e-09
11 -154.6188618479 4.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1397.46s wall 1398.00s
<S^2> = 2.005281918
SCF energy in the final basis set = -154.6188618479
Total energy in the final basis set = -154.6188618479
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.002742 0.000606
2 0 8 0.000625 0.000139
3 0 8 0.001221 0.001036
4 1 7 0.000186 0.000119
5 4 4 0.000584 0.000413
6 5 3 0.000152 0.000080
7 6 2 0.000042 0.000022
8 6 2 0.000011 0.000004
9 8 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.8706
Total energy for state 1: -154.68760574 au
<S**2> : 0.0290
S( 1) --> S( 2) amplitude = -0.1692 alpha
S( 2) --> S( 1) amplitude = 0.9690 alpha
Excited state 2: excitation energy (eV) = -0.4124
Total energy for state 2: -154.63401851 au
<S**2> : 2.0138
S( 1) --> S( 1) amplitude = 0.6970 alpha
S( 2) --> S( 2) amplitude = -0.6829 alpha
S( 2) --> V( 11) amplitude = 0.1600 alpha
Excited state 3: excitation energy (eV) = 0.9000
Total energy for state 3: -154.58578714 au
<S**2> : 0.0173
S( 1) --> S( 1) amplitude = 0.7010 alpha
S( 2) --> S( 2) amplitude = 0.6965 alpha
Excited state 4: excitation energy (eV) = 2.4815
Total energy for state 4: -154.52766800 au
<S**2> : 0.0397
S( 1) --> S( 2) amplitude = -0.9457 alpha
S( 1) --> V( 11) amplitude = 0.1997 alpha
S( 2) --> S( 1) amplitude = -0.1984 alpha
Excited state 5: excitation energy (eV) = 3.1837
Total energy for state 5: -154.50186405 au
<S**2> : 1.0074
S( 2) --> V( 1) amplitude = 0.9473 alpha
S( 2) --> V( 7) amplitude = -0.1969 alpha
S( 2) --> V( 12) amplitude = 0.2010 alpha
Excited state 6: excitation energy (eV) = 3.4088
Total energy for state 6: -154.49359003 au
<S**2> : 1.0158
D( 13) --> S( 1) amplitude = -0.8201
S( 2) --> V( 2) amplitude = 0.4647 alpha
S( 2) --> V( 8) amplitude = -0.2168 alpha
S( 2) --> V( 20) amplitude = -0.1736 alpha
Excited state 7: excitation energy (eV) = 3.5602
Total energy for state 7: -154.48802612 au
<S**2> : 1.0096
D( 13) --> S( 1) amplitude = 0.5336
S( 2) --> V( 2) amplitude = 0.7740 alpha
S( 2) --> V( 8) amplitude = -0.2730 alpha
Excited state 8: excitation energy (eV) = 3.6974
Total energy for state 8: -154.48298347 au
<S**2> : 1.0085
S( 2) --> V( 3) amplitude = 0.9302 alpha
S( 2) --> V( 9) amplitude = -0.3312 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5453.88s
System time 0.00s
Wall time 5456.10s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
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Alpha MOs, Unrestricted
-- Occupied --
-10.562 -10.562 -10.561 -10.561 -0.992 -0.782 -0.705 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.599 -0.469 -0.468 -0.462 -0.385 -0.277 -0.193
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.003 0.005 0.006 0.024 0.042 0.046 0.055 0.057
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 7 Ag
0.057 0.063 0.064 0.068 0.083 0.083 0.088 0.089
2 B3g 5 B3u 1 Au 5 B2u 6 B3u 6 B2u 4 B1g 8 Ag
0.099 0.112 0.140 0.150 0.163 0.169 0.179 0.182
2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
0.190 0.192 0.206 0.217 0.218 0.225 0.226 0.232
10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 3 B2g 9 B2u 3 B3g
0.236 0.252 0.255 0.256 0.257 0.262 0.276 0.292
4 B1u 4 B2g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 5 B1u
0.298 0.298 0.300 0.317 0.335 0.335 0.338 0.340
10 B2u 11 B3u 13 Ag 14 Ag 12 B3u 9 B1g 4 Au 11 B2u
0.342 0.357 0.357 0.368 0.373 0.375 0.381 0.399
12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 6 B1u
0.410 0.415 0.418 0.427 0.436 0.447 0.459 0.475
14 B3u 11 B1g 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.491 0.500 0.511 0.516 0.541 0.555 0.567 0.573
15 B2u 6 B2g 17 Ag 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.583 0.584 0.596 0.601 0.614 0.631 0.643 0.655
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
0.656 0.660 0.682 0.689 0.693 0.703 0.709 0.728
17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 21 Ag
0.729 0.757 0.759 0.759 0.762 0.768 0.773 0.807
18 B2u 17 B1g 19 B3u 19 B2u 22 Ag 10 B1u 7 Au 8 Au
0.824 0.833 0.846 0.854 0.873 0.887 0.894 0.894
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 11 B1u
0.896 0.907 0.921 0.943 0.965 0.970 0.978 1.000
10 B2g 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
1.017 1.017 1.022 1.032 1.036 1.061 1.064 1.064
21 B1g 9 Au 25 Ag 23 B3u 23 B2u 24 B3u 10 Au 11 B2g
1.076 1.087 1.100 1.112 1.130 1.132 1.164 1.174
11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 25 B3u
1.179 1.183 1.199 1.215 1.232 1.241 1.249 1.286
12 B2g 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 24 B1g
1.287 1.301 1.330 1.347 1.373 1.388 1.388 1.392
13 B3g 13 B2g 26 B3u 12 Au 26 B2u 27 B3u 14 B2g 14 B3g
1.397 1.457 1.477 1.489 1.499 1.502 1.512 1.523
27 B2u 25 B1g 29 Ag 15 B1u 28 B3u 13 Au 28 B2u 30 Ag
1.545 1.565 1.582 1.591 1.612 1.643 1.649 1.662
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
1.672 1.675 1.700 1.702 1.713 1.738 1.742 1.756
30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u
1.761 1.803 1.839 1.863 1.881 1.886 1.888 1.905
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 32 B3u 16 B3g 18 B1u
1.913 1.919 1.928 1.938 1.940 1.946 1.951 1.954
17 B3g 33 B3u 17 B2g 35 Ag 15 Au 30 B1g 19 B1u 33 B2u
1.956 1.971 1.979 1.981 2.025 2.028 2.032 2.042
36 Ag 16 Au 37 Ag 31 B1g 20 B1u 32 B1g 18 B3g 38 Ag
2.066 2.075 2.099 2.104 2.111 2.135 2.140 2.143
18 B2g 19 B3g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u
2.160 2.169 2.215 2.217 2.218 2.234 2.239 2.249
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 40 Ag 33 B1g
2.251 2.253 2.258 2.273 2.276 2.278 2.282 2.299
20 B3g 21 B2g 37 B2u 37 B3u 18 Au 21 B3g 23 B1u 38 B3u
2.348 2.352 2.373 2.385 2.393 2.405 2.419 2.447
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 22 B3g 19 Au 35 B1g
2.464 2.473 2.501 2.520 2.546 2.549 2.553 2.588
39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.605 2.610 2.621 2.637 2.643 2.648 2.655 2.662
23 B3g 42 Ag 41 B3u 43 Ag 37 B1g 25 B1u 41 B2u 22 Au
2.728 2.736 2.786 2.814 2.841 2.872 2.888 2.896
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
2.899 2.919 2.923 2.930 2.942 2.980 2.995 3.019
43 B2u 40 B1g 43 B3u 47 Ag 26 B1u 24 B2g 24 B3g 44 B3u
3.037 3.057 3.146 3.161 3.212 3.239 3.269 3.276
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.291 3.324 3.348 3.350 3.358 3.366 3.369 3.412
45 B2u 46 B3u 49 Ag 26 B2g 24 Au 46 B2u 26 B3g 47 B3u
3.449 3.507 3.516 3.537 3.546 3.601 3.604 3.623
43 B1g 27 B2g 47 B2u 27 B3g 25 Au 44 B1g 48 B2u 28 B1u
3.630 3.666 3.678 3.711 3.722 3.725 3.747 3.762
29 B1u 48 B3u 50 Ag 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u
3.789 3.830 3.860 3.928 3.940 3.952 3.963 4.019
26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au
4.044 4.055 4.069 4.084 4.093 4.161 4.178 4.191
29 B3g 52 Ag 48 B1g 51 B2u 51 B3u 30 B1u 53 Ag 28 Au
4.271 4.299 4.316 4.319 4.337 4.363 4.377 4.510
30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u
4.577 4.600 4.670 4.681 4.687 4.689 4.866 4.909
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 52 B1g
4.916 5.017 5.044 5.211 5.226 5.241 5.309 5.333
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.397 5.414 5.482 5.532 5.556 5.569 5.661 5.665
33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 59 Ag
5.696 5.703 5.746 5.756 5.808 5.852 5.857 5.878
56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
5.939 5.958 5.990 5.993 5.998 6.002 6.029 6.079
36 B1u 33 B3g 34 B2g 61 Ag 32 Au 57 B2u 58 B2u 55 B1g
6.084 6.106 6.108 6.122 6.158 6.189 6.196 6.224
34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 56 B1g 59 B2u 38 B1u
6.234 6.244 6.262 6.273 6.282 6.313 6.327 6.349
60 B2u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag 36 B3g 34 Au
6.353 6.359 6.394 6.395 6.479 6.480 6.481 6.524
57 B1g 39 B1u 61 B3u 37 B2g 61 B2u 64 Ag 37 B3g 62 B3u
6.547 6.556 6.583 6.610 6.626 6.666 6.678 6.698
58 B1g 65 Ag 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
6.713 6.748 6.759 6.788 6.849 6.890 6.944 6.956
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g
7.014 7.022 7.022 7.068 7.072 7.099 7.149 7.208
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.274 7.293 7.316 7.346 7.379 7.419 7.423 7.477
66 B3u 65 B2u 38 Au 62 B1g 68 Ag 66 B2u 63 B1g 39 Au
7.499 7.526 7.620 7.622 7.695 7.700 7.766 7.771
67 B2u 41 B2g 67 B3u 69 Ag 42 B1u 68 B2u 40 Au 64 B1g
7.813 7.876 7.932 7.940 8.014 8.019 8.057 8.108
68 B3u 41 B3g 65 B1g 70 Ag 43 B1u 69 B3u 71 Ag 42 B3g
8.131 8.188 8.190 8.191 8.210 8.286 8.354 8.448
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
8.466 8.474 8.519 8.527 8.589 8.651 8.663 8.698
70 B3u 70 B2u 43 B3g 68 B1g 71 B3u 44 B1u 71 B2u 69 B1g
8.726 8.853 8.896 8.902 8.929 8.931 8.964 8.991
73 Ag 44 B2g 74 Ag 72 B3u 43 Au 72 B2u 44 B3g 70 B1g
9.043 9.045 9.080 9.106 9.182 9.227 9.305 9.307
73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g 71 B1g 74 B3u
9.390 9.479 9.515 9.526 9.580 9.616 9.645 9.764
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g 74 B2u 75 B3u
9.907 9.970 10.012 10.109 10.119 10.194 10.225 10.326
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 74 B1g 77 Ag 78 Ag
10.514 10.640 10.774 10.780 11.013 11.013 11.089 11.859
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.184 12.710 12.818 13.603 25.030 25.188 25.293 25.514
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
2021-02-01 15:17:49 +01:00
2021-03-01 16:10:06 +01:00
Beta MOs, Unrestricted
-- Occupied --
-10.559 -10.559 -10.558 -10.558 -0.969 -0.755 -0.681 -0.590
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.585 -0.459 -0.449 -0.382 -0.372
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.078 -0.015 0.004 0.013 0.017 0.033 0.040 0.055
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.059 0.068 0.070 0.073 0.088 0.089 0.090 0.092
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 1 Au
0.094 0.096 0.126 0.139 0.153 0.154 0.156 0.169
6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
0.176 0.188 0.190 0.191 0.204 0.206 0.218 0.219
3 B1u 8 B2u 4 B1u 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g
0.225 0.227 0.233 0.239 0.241 0.258 0.269 0.271
3 B3g 9 B3u 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
0.282 0.283 0.296 0.297 0.300 0.309 0.329 0.332
5 B1u 3 Au 11 B3u 10 B2u 13 Ag 14 Ag 11 B2u 12 B3u
0.332 0.339 0.340 0.347 0.348 0.356 0.356 0.384
4 Au 5 B3g 5 B2g 5 Au 9 B1g 13 B3u 12 B2u 13 B2u
0.395 0.396 0.401 0.404 0.430 0.431 0.435 0.435
10 B1g 11 B1g 6 B1u 14 B3u 15 Ag 12 B1g 13 B1g 14 B2u
0.456 0.470 0.484 0.487 0.494 0.514 0.547 0.548
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.571 0.575 0.576 0.581 0.591 0.597 0.616 0.630
8 B1u 6 Au 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag
0.641 0.645 0.647 0.649 0.654 0.677 0.685 0.685
16 B2u 8 B2g 17 B3u 17 B2u 8 B3g 20 Ag 18 B3u 16 B1g
0.704 0.706 0.713 0.732 0.738 0.743 0.745 0.755
9 B1u 18 B2u 21 Ag 10 B1u 7 Au 19 B2u 19 B3u 22 Ag
0.760 0.791 0.811 0.820 0.831 0.841 0.849 0.851
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
0.853 0.855 0.866 0.887 0.893 0.915 0.932 0.933
21 B2u 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
0.952 0.960 0.998 1.012 1.018 1.021 1.027 1.028
22 B2u 9 Au 24 Ag 25 Ag 23 B2u 21 B1g 10 Au 23 B3u
1.036 1.036 1.053 1.074 1.079 1.103 1.110 1.113
11 B2g 11 B3g 24 B3u 12 B1u 24 B2u 11 Au 13 B1u 26 Ag
1.120 1.130 1.135 1.150 1.178 1.189 1.199 1.201
22 B1g 12 B2g 25 B3u 25 B2u 14 B1u 12 B3g 27 Ag 23 B1g
1.224 1.232 1.252 1.263 1.273 1.317 1.347 1.357
28 Ag 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u
1.372 1.374 1.376 1.416 1.452 1.452 1.462 1.475
14 B3g 27 B2u 14 B2g 25 B1g 13 Au 29 Ag 28 B3u 28 B2u
1.487 1.508 1.525 1.533 1.580 1.582 1.589 1.611
15 B1u 30 Ag 14 Au 29 B3u 31 Ag 29 B2u 26 B1g 27 B1g
1.631 1.637 1.651 1.652 1.685 1.688 1.703 1.705
30 B3u 30 B2u 28 B1g 16 B1u 17 B1u 32 Ag 29 B1g 31 B2u
1.721 1.738 1.745 1.792 1.824 1.860 1.861 1.875
15 B2g 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
1.887 1.893 1.901 1.904 1.910 1.920 1.930 1.932
32 B3u 18 B1u 17 B3g 17 B2g 30 B1g 33 B3u 15 Au 35 Ag
1.934 1.944 1.947 1.954 1.961 1.963 2.005 2.007
19 B1u 36 Ag 31 B1g 33 B2u 37 Ag 16 Au 18 B3g 32 B1g
2.018 2.035 2.043 2.060 2.062 2.081 2.097 2.114
20 B1u 38 Ag 18 B2g 17 Au 19 B3g 34 B3u 39 Ag 34 B2u
2.133 2.145 2.156 2.162 2.182 2.189 2.214 2.217
35 B3u 19 B2g 35 B2u 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g
2.222 2.231 2.236 2.246 2.247 2.260 2.262 2.272
40 Ag 33 B1g 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
2.283 2.294 2.309 2.350 2.354 2.375 2.382 2.383
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 22 B3g 41 Ag 19 Au
2.389 2.435 2.451 2.463 2.464 2.497 2.520 2.520
39 B2u 35 B1g 39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u
2.541 2.564 2.570 2.597 2.606 2.616 2.625 2.625
36 B1g 21 Au 23 B3g 42 Ag 37 B1g 41 B3u 22 Au 43 Ag
2.645 2.647 2.700 2.711 2.774 2.814 2.825 2.851
25 B1u 41 B2u 38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u
2.864 2.873 2.881 2.911 2.912 2.923 2.940 2.970
23 Au 43 B2u 46 Ag 43 B3u 40 B1g 47 Ag 26 B1u 24 B2g
2.995 3.011 3.017 3.057 3.154 3.161 3.222 3.249
24 B3g 44 B3u 41 B1g 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.269 3.274 3.288 3.340 3.344 3.348 3.369 3.376
42 B1g 25 B3g 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 46 B2u
3.378 3.421 3.441 3.521 3.521 3.536 3.537 3.595
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g
3.607 3.624 3.637 3.679 3.684 3.707 3.718 3.736
48 B2u 28 B1u 29 B1u 48 B3u 50 Ag 49 B3u 49 B2u 51 Ag
3.738 3.761 3.825 3.849 3.862 3.926 3.938 3.950
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 28 B3g 47 B1g
3.957 4.034 4.042 4.068 4.087 4.102 4.112 4.164
29 B2g 29 B3g 27 Au 48 B1g 52 Ag 51 B2u 51 B3u 30 B1u
4.180 4.198 4.286 4.311 4.324 4.349 4.363 4.379
28 Au 53 Ag 30 B3g 29 Au 54 Ag 30 B2g 49 B1g 52 B2u
4.383 4.533 4.598 4.625 4.677 4.709 4.733 4.743
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
4.866 4.928 4.937 5.031 5.053 5.228 5.298 5.303
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.389 5.404 5.437 5.466 5.563 5.618 5.620 5.651
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.727 5.737 5.762 5.768 5.816 5.833 5.869 5.913
32 B3g 59 Ag 56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u
5.915 5.934 6.008 6.015 6.054 6.070 6.077 6.079
60 Ag 33 B2g 36 B1u 33 B3g 57 B2u 34 B2g 32 Au 61 Ag
6.102 6.150 6.152 6.188 6.199 6.201 6.213 6.226
58 B2u 34 B3g 55 B1g 62 Ag 59 B3u 37 B1u 35 B2g 56 B1g
6.242 6.258 6.284 6.320 6.323 6.333 6.342 6.357
59 B2u 38 B1u 33 Au 60 B3u 36 B2g 60 B2u 35 B3g 34 Au
6.367 6.371 6.441 6.446 6.451 6.459 6.521 6.536
63 Ag 36 B3g 57 B1g 61 B3u 37 B2g 39 B1u 37 B3g 64 Ag
6.544 6.592 6.594 6.598 6.634 6.676 6.680 6.723
61 B2u 65 Ag 62 B3u 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
6.740 6.792 6.792 6.832 6.840 6.851 6.923 6.984
63 B2u 59 B1g 64 B3u 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.018 7.031 7.073 7.112 7.133 7.162 7.173 7.187
36 Au 61 B1g 67 Ag 64 B2u 41 B1u 65 B3u 40 B2g 39 B3g
7.226 7.310 7.324 7.353 7.405 7.409 7.435 7.487
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.508 7.540 7.589 7.642 7.652 7.658 7.729 7.770
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
7.809 7.835 7.867 7.955 7.962 7.995 8.033 8.065
64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u
8.071 8.133 8.144 8.225 8.229 8.249 8.274 8.393
71 Ag 42 B3g 42 B2g 41 Au 69 B2u 66 B1g 43 B2g 42 Au
8.408 8.488 8.492 8.514 8.593 8.618 8.628 8.668
67 B1g 70 B3u 72 Ag 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
8.676 8.719 8.749 8.866 8.932 8.949 8.958 8.962
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au
9.000 9.014 9.094 9.126 9.129 9.211 9.254 9.292
70 B1g 44 B3g 73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g
9.368 9.369 9.433 9.530 9.579 9.608 9.630 9.694
71 B1g 74 B3u 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g
9.702 9.804 10.004 10.061 10.067 10.144 10.150 10.222
74 B2u 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 74 B1g
10.254 10.350 10.587 10.694 10.812 10.908 11.057 11.091
77 Ag 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 78 B3u 76 B1g
11.135 11.913 12.297 12.813 12.926 13.684 25.060 25.225
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.330 25.543
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.949916 0.183955
2 C -0.949916 0.183955
3 C -0.949916 0.183955
4 C -0.949916 0.183955
5 H 0.949916 0.316045
6 H 0.949916 0.316045
7 H 0.949916 0.316045
8 H 0.949916 0.316045
--------------------------------------------------------
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 -20.9008 XY 0.0000 YY -22.7880
XZ -0.0000 YZ -0.0000 ZZ -27.4693
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 -135.6319 XXXY 0.0000 XXYY -32.9389
XYYY 0.0000 YYYY -117.8796 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -32.8878 XYZZ 0.0000 YYZZ -30.1874
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2943
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar113:19:592021MonMar113:19:592021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 6857.04s(wall), 6854.09s(cpu)
Mon Mar 1 13:19:59 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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