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2021-01-25 17:35:21 +01:00
Running Job 1 of 1 AVTZ/CBD_sf_td_b3lyp_avtz.inp
qchem AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/
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 Jan 25 08:43:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36501//
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-B3LYP
$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 = B3LYP
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 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-12 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
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 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
---------------------------------------
1 -155.5075051010 1.20e-02
2 -154.6136985340 1.40e-03
3 -154.5802619862 1.67e-03
4 -154.6944829001 9.33e-05
5 -154.6947903662 2.11e-05
6 -154.6948078457 3.18e-06
7 -154.6948085698 9.97e-07
8 -154.6948087204 2.55e-07
9 -154.6948087243 4.90e-08
10 -154.6948086283 7.47e-09
11 -154.6948087061 6.71e-09
12 -154.6948086281 4.16e-09
13 -154.6948086060 3.90e-09
14 -154.6948087024 6.38e-09
15 -154.6948087636 6.45e-09
16 -154.6948087044 4.98e-09
17 -154.6948086919 8.28e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 132.33s wall 132.00s
<S^2> = 2.005275401
SCF energy in the final basis set = -154.6948086919
Total energy in the final basis set = -154.6948086919
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 20 0.003507 0.000296
2 0 20 0.000381 0.000114
3 9 11 0.000083 0.000048
4 16 4 0.000177 0.000159
5 18 2 0.000021 0.000011
6 18 2 0.000013 0.000003
7 20 0 0.000009 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.7201
Total energy for state 1: -154.72127116 au
<S**2> : 0.0108
S( 2) --> S( 1) amplitude = 0.9962 alpha
Excited state 2: excitation energy (eV) = 0.9826
Total energy for state 2: -154.65869758 au
<S**2> : 1.9890
S( 1) --> S( 1) amplitude = 0.6372 alpha
S( 2) --> S( 2) amplitude = 0.7666 alpha
Excited state 3: excitation energy (eV) = 1.4788
Total energy for state 3: -154.64046502 au
<S**2> : 0.0299
S( 1) --> S( 1) amplitude = 0.7688 alpha
S( 2) --> S( 2) amplitude = -0.6377 alpha
Excited state 4: excitation energy (eV) = 3.2679
Total energy for state 4: -154.57471665 au
<S**2> : 0.0168
S( 1) --> S( 2) amplitude = 0.9930 alpha
Excited state 5: excitation energy (eV) = 3.3364
Total energy for state 5: -154.57219914 au
<S**2> : 1.0055
S( 2) --> V( 1) amplitude = 0.9953 alpha
Excited state 6: excitation energy (eV) = 3.6209
Total energy for state 6: -154.56174129 au
<S**2> : 1.0055
S( 2) --> V( 2) amplitude = 0.9839 alpha
S( 2) --> V( 8) amplitude = 0.1605 alpha
Excited state 7: excitation energy (eV) = 3.7323
Total energy for state 7: -154.55765079 au
<S**2> : 1.0056
S( 2) --> V( 3) amplitude = 0.9917 alpha
Excited state 8: excitation energy (eV) = 4.0654
Total energy for state 8: -154.54540723 au
<S**2> : 1.0096
D( 13) --> S( 1) amplitude = 0.9964
Excited state 9: excitation energy (eV) = 4.2893
Total energy for state 9: -154.53717974 au
<S**2> : 1.0055
S( 2) --> V( 4) amplitude = 0.9889 alpha
Excited state 10: excitation energy (eV) = 4.5438
Total energy for state 10: -154.52782805 au
<S**2> : 1.0049
S( 2) --> V( 5) amplitude = 0.9991 alpha
Excited state 11: excitation energy (eV) = 4.8523
Total energy for state 11: -154.51648976 au
<S**2> : 1.0055
S( 2) --> V( 6) amplitude = 0.6255 alpha
S( 2) --> V( 7) amplitude = 0.7717 alpha
Excited state 12: excitation energy (eV) = 4.8916
Total energy for state 12: -154.51504588 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = 0.3794
S( 2) --> V( 10) amplitude = 0.8719 alpha
S( 2) --> V( 17) amplitude = -0.3028 alpha
Excited state 13: excitation energy (eV) = 5.0097
Total energy for state 13: -154.51070514 au
<S**2> : 1.0056
S( 2) --> V( 6) amplitude = 0.7769 alpha
S( 2) --> V( 7) amplitude = -0.6269 alpha
Excited state 14: excitation energy (eV) = 5.0374
Total energy for state 14: -154.50968607 au
<S**2> : 1.0057
S( 2) --> V( 2) amplitude = -0.1627 alpha
S( 2) --> V( 8) amplitude = 0.9513 alpha
S( 2) --> V( 19) amplitude = -0.2280 alpha
Excited state 15: excitation energy (eV) = 5.4307
Total energy for state 15: -154.49523286 au
<S**2> : 1.0060
S( 1) --> V( 1) amplitude = 0.9900 alpha
Excited state 16: excitation energy (eV) = 5.4898
Total energy for state 16: -154.49306141 au
<S**2> : 1.0056
S( 2) --> V( 9) amplitude = 0.9883 alpha
Excited state 17: excitation energy (eV) = 5.5145
Total energy for state 17: -154.49215610 au
<S**2> : 1.0033
S( 2) --> V( 11) amplitude = 0.9980 alpha
Excited state 18: excitation energy (eV) = 5.6662
Total energy for state 18: -154.48657819 au
<S**2> : 1.0036
S( 2) --> V( 12) amplitude = 0.9961 alpha
Excited state 19: excitation energy (eV) = 5.7024
Total energy for state 19: -154.48524789 au
<S**2> : 1.0063
S( 1) --> V( 2) amplitude = 0.9792 alpha
S( 1) --> V( 8) amplitude = 0.1719 alpha
Excited state 20: excitation energy (eV) = 5.8240
Total energy for state 20: -154.48078195 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = 0.9001
S( 2) --> V( 10) amplitude = -0.4194 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 381.55s
System time 0.00s
Wall time 384.87s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.200 -10.200 -10.199 -10.199 -0.889 -0.694 -0.622 -0.529
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.004 0.006 0.008 0.026 0.032 0.042 0.057 0.061
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.061 0.072 0.073 0.076 0.083 0.088 0.095 0.099
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.113 0.130 0.138 0.157 0.168 0.169 0.194 0.195
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.203 0.221 0.235 0.241 0.249 0.251 0.253 0.256
3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 3 B2g 11 Ag
0.259 0.261 0.289 0.304 0.309 0.310 0.314 0.348
8 B1g 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag
0.354 0.368 0.368 0.379 0.383 0.384 0.405 0.411
10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u 12 B2u 14 Ag
0.412 0.419 0.426 0.428 0.441 0.472 0.473 0.482
10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g
0.489 0.515 0.535 0.560 0.571 0.592 0.619 0.626
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
0.628 0.629 0.634 0.635 0.663 0.700 0.710 0.729
15 B2u 15 B3u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u
0.742 0.748 0.754 0.796 0.799 0.801 0.801 0.814
15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g
0.816 0.824 0.863 0.872 0.873 0.888 0.906 0.913
17 B2u 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.925 0.956 0.957 0.957 0.968 0.982 1.005 1.023
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
1.027 1.043 1.046 1.052 1.060 1.083 1.094 1.098
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.121 1.142 1.175 1.183 1.206 1.230 1.241 1.253
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.259 1.282 1.306 1.352 1.366 1.367 1.367 1.389
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
1.400 1.481 1.501 1.505 1.531 1.536 1.587 1.596
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.604 1.614 1.639 1.666 1.668 1.674 1.714 1.730
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
1.743 1.758 1.773 1.785 1.808 1.849 1.872 1.874
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.888 1.932 1.944 2.009 2.019 2.038 2.103 2.127
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.133 2.168 2.192 2.204 2.347 2.431 2.468 2.594
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.667 2.692 2.732 2.737 2.803 2.827 2.845 2.873
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
2.885 2.893 2.915 2.984 2.995 3.000 3.019 3.113
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.130 3.172 3.183 3.192 3.207 3.216 3.245 3.246
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.273 3.284 3.321 3.371 3.412 3.424 3.451 3.460
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
3.461 3.520 3.530 3.546 3.564 3.605 3.638 3.642
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.685 3.714 3.722 3.724 3.750 3.762 3.824 3.827
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.843 3.869 3.886 3.928 3.979 3.989 4.018 4.033
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.117 4.155 4.231 4.237 4.259 4.272 4.287 4.291
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.327 4.447 4.513 4.543 4.581 4.691 4.705 4.717
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.724 4.731 4.804 4.821 4.838 4.903 5.012 5.107
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.134 5.184 5.307 5.324 5.354 5.369 5.453 5.650
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.709 5.719 5.817 6.005 6.033 6.356 6.557 6.573
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.259 14.054 16.241 16.655 16.689
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.192 -10.192 -10.192 -10.191 -0.866 -0.668 -0.600 -0.521
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.512 -0.401 -0.392 -0.328 -0.322
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.115 -0.048 -0.004 0.006 0.009 0.026 0.046 0.058
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.062 0.064 0.073 0.077 0.077 0.084 0.086 0.090
7 Ag 5 B3u 5 B2u 1 Au 2 B2g 2 B3g 4 B1g 8 Ag
0.095 0.099 0.136 0.137 0.138 0.159 0.171 0.171
6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag
0.199 0.202 0.205 0.221 0.237 0.244 0.251 0.258
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 3 B2g
0.259 0.260 0.261 0.266 0.294 0.312 0.313 0.320
11 Ag 4 B1u 8 B1g 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g
0.324 0.348 0.356 0.367 0.376 0.386 0.393 0.395
3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u
0.408 0.411 0.418 0.424 0.430 0.430 0.452 0.475
12 B2u 14 Ag 10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au
0.483 0.489 0.497 0.515 0.535 0.561 0.572 0.594
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.620 0.630 0.631 0.636 0.641 0.651 0.670 0.701
16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
0.725 0.746 0.749 0.758 0.763 0.801 0.804 0.805
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.806 0.819 0.820 0.830 0.869 0.882 0.883 0.897
18 Ag 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
0.918 0.922 0.931 0.957 0.963 0.966 0.972 0.994
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
1.007 1.024 1.030 1.049 1.050 1.067 1.075 1.091
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
1.104 1.107 1.123 1.144 1.187 1.189 1.210 1.237
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u
1.245 1.259 1.271 1.288 1.311 1.357 1.372 1.376
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au
1.378 1.415 1.424 1.485 1.508 1.519 1.540 1.547
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.607 1.607 1.618 1.629 1.642 1.678 1.689 1.689
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.724 1.733 1.762 1.776 1.779 1.798 1.815 1.861
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.884 1.885 1.900 1.938 1.960 2.015 2.032 2.044
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.121 2.134 2.160 2.169 2.201 2.211 2.370 2.461
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.481 2.600 2.674 2.707 2.741 2.772 2.817 2.849
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.881 2.893 2.895 2.908 2.951 3.002 3.004 3.018
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
3.035 3.137 3.142 3.186 3.200 3.213 3.214 3.239
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.252 3.264 3.299 3.306 3.343 3.390 3.425 3.434
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.467 3.470 3.483 3.540 3.553 3.567 3.591 3.617
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.649 3.652 3.698 3.730 3.739 3.741 3.768 3.793
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.829 3.832 3.867 3.888 3.889 3.933 4.001 4.010
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
4.041 4.044 4.133 4.161 4.244 4.246 4.267 4.294
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
4.301 4.303 4.334 4.454 4.518 4.562 4.586 4.694
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.711 4.727 4.728 4.745 4.805 4.822 4.860 4.908
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.016 5.111 5.149 5.198 5.317 5.329 5.356 5.373
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.457 5.653 5.715 5.722 5.835 6.009 6.035 6.359
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.559 6.579 7.263 14.064 16.250 16.665 16.700
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.464209 0.526097
2 C -0.464209 0.526097
3 C -0.464209 0.526097
4 C -0.464209 0.526097
5 H 0.464209 -0.026097
6 H 0.464209 -0.026097
7 H 0.464209 -0.026097
8 H 0.464209 -0.026097
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.1519 XY 0.0000 YY -22.9565
XZ 0.0000 YZ -0.0000 ZZ -27.3360
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 -137.2586 XXXY 0.0000 XXYY -34.3069
XYYY 0.0000 YYYY -119.2526 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1898 XYZZ 0.0000 YYZZ -30.5015
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6535
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:51:442021MonJan2508:51:442021\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: 518.06s(wall), 514.39s(cpu)
Mon Jan 25 08:51:44 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
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