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CBD/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.log

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results SF-TDDFT
2021-03-02 16:40:19 +01:00
Running Job 1 of 1 CBD_sf_td_M11_avqz.inp
qchem CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/
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 Tue Mar 2 12:40:09 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38802//
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-M11
$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 = M11
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
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-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)
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 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
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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
Correlation: 1.0000 M11
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
---------------------------------------
1 -155.8239030007 6.70e-03
2 -154.5593992016 6.58e-04
3 -154.5863554178 3.18e-04
4 -154.5967285837 9.07e-05
5 -154.5976388785 9.01e-06
6 -154.5976511298 2.00e-06
7 -154.5976520231 5.39e-07
8 -154.5976520947 1.18e-07
9 -154.5976521042 3.38e-08
10 -154.5976521014 6.16e-09
11 -154.5976521038 1.45e-09
12 -154.5976521010 4.03e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1781.17s wall 1784.00s
<S^2> = 2.004955572
SCF energy in the final basis set = -154.5976521010
Total energy in the final basis set = -154.5976521010
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 0.002711 0.000602
2 0 8 0.001024 0.000378
3 0 8 0.001864 0.000987
4 0 8 0.001113 0.000465
5 0 8 0.000191 0.000085
6 3 5 0.000047 0.000021
7 5 3 0.000021 0.000015
8 7 1 0.000009 0.000007
9 7 1 0.000004 0.000001
10 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.5612
Total energy for state 1: -154.65502447 au
<S**2> : 0.0255
S( 2) --> S( 1) amplitude = 0.9508 alpha
S( 2) --> V( 7) amplitude = 0.2335 alpha
Excited state 2: excitation energy (eV) = -0.0040
Total energy for state 2: -154.59779929 au
<S**2> : 2.0114
S( 1) --> S( 1) amplitude = 0.6728 alpha
S( 1) --> V( 7) amplitude = 0.1753 alpha
S( 2) --> V( 3) amplitude = 0.4435 alpha
S( 2) --> V( 11) amplitude = 0.5489 alpha
Excited state 3: excitation energy (eV) = 1.0889
Total energy for state 3: -154.55763521 au
<S**2> : 0.0220
S( 1) --> S( 1) amplitude = 0.6905 alpha
S( 1) --> V( 7) amplitude = 0.1637 alpha
S( 2) --> V( 3) amplitude = -0.4802 alpha
S( 2) --> V( 11) amplitude = -0.5057 alpha
Excited state 4: excitation energy (eV) = 2.4961
Total energy for state 4: -154.50592101 au
<S**2> : 1.0079
S( 2) --> S( 2) amplitude = 0.9523 alpha
S( 2) --> V( 16) amplitude = -0.2443 alpha
Excited state 5: excitation energy (eV) = 2.7374
Total energy for state 5: -154.49705381 au
<S**2> : 0.0435
S( 1) --> V( 3) amplitude = 0.6238 alpha
S( 1) --> V( 11) amplitude = 0.7396 alpha
S( 2) --> S( 1) amplitude = -0.1780 alpha
Excited state 6: excitation energy (eV) = 2.9023
Total energy for state 6: -154.49099399 au
<S**2> : 1.0094
S( 2) --> V( 1) amplitude = 0.9461 alpha
S( 2) --> V( 10) amplitude = -0.2017 alpha
S( 2) --> V( 13) amplitude = -0.1992 alpha
Excited state 7: excitation energy (eV) = 3.0104
Total energy for state 7: -154.48702317 au
<S**2> : 1.0070
S( 2) --> V( 4) amplitude = 0.9910 alpha
Excited state 8: excitation energy (eV) = 3.0266
Total energy for state 8: -154.48642533 au
<S**2> : 1.0071
S( 2) --> V( 2) amplitude = 0.9237 alpha
S( 2) --> V( 12) amplitude = 0.2253 alpha
S( 2) --> V( 14) amplitude = -0.2166 alpha
S( 2) --> V( 21) amplitude = 0.1726 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 11878.56s
System time 0.00s
Wall time 11884.11s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.750 -0.651
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.645 -0.516 -0.515 -0.511 -0.426 -0.325 -0.241
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.003 0.004 0.006 0.022 0.045 0.046 0.058 0.062
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 2 B2g 2 B3g
0.062 0.066 0.070 0.076 0.086 0.086 0.092 0.099
7 Ag 5 B3u 5 B2u 1 Au 6 B3u 6 B2u 4 B1g 8 Ag
0.109 0.127 0.151 0.171 0.173 0.186 0.193 0.199
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.206 0.212 0.215 0.221 0.235 0.236 0.240 0.242
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 9 B3u 3 B3g 9 B2u
0.242 0.252 0.258 0.269 0.275 0.285 0.285 0.295
4 B1u 4 B2g 4 B3g 8 B1g 10 B3u 12 Ag 3 Au 11 B3u
0.295 0.309 0.311 0.320 0.335 0.337 0.338 0.353
10 B2u 13 Ag 5 B1u 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.357 0.365 0.367 0.372 0.377 0.403 0.407 0.414
9 B1g 5 B3g 12 B2u 5 B2g 13 B3u 13 B2u 10 B1g 11 B1g
0.414 0.421 0.427 0.439 0.443 0.466 0.480 0.483
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.499 0.515 0.516 0.537 0.566 0.573 0.591 0.597
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.604 0.605 0.610 0.614 0.632 0.655 0.663 0.672
14 B1g 7 B3g 18 Ag 7 B2g 15 B1g 16 B2u 19 Ag 17 B3u
0.673 0.674 0.687 0.702 0.703 0.720 0.727 0.731
17 B2u 8 B2g 8 B3g 18 B3u 16 B1g 20 Ag 18 B2u 9 B1u
0.738 0.759 0.765 0.767 0.769 0.773 0.775 0.813
21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 7 Au 22 Ag 8 Au
0.835 0.847 0.852 0.861 0.871 0.877 0.893 0.894
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.903 0.913 0.924 0.942 0.950 0.963 0.973 0.993
11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 9 Au
1.005 1.018 1.031 1.035 1.037 1.048 1.053 1.056
24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au 11 B2g 11 B3g
1.064 1.097 1.106 1.132 1.139 1.139 1.142 1.163
24 B3u 24 B2u 12 B1u 22 B1g 11 Au 26 Ag 13 B1u 25 B3u
1.170 1.177 1.195 1.217 1.225 1.226 1.243 1.270
12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g 28 Ag 13 B3g
1.281 1.286 1.302 1.334 1.363 1.369 1.387 1.391
24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.392 1.442 1.475 1.476 1.481 1.491 1.491 1.504
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u 28 B2u 30 Ag
1.539 1.540 1.589 1.597 1.608 1.642 1.647 1.655
14 Au 29 B3u 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.655 1.675 1.707 1.707 1.720 1.723 1.732 1.736
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 32 Ag 31 B2u 15 B3g
1.767 1.823 1.833 1.836 1.850 1.866 1.871 1.886
31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 17 B2g
1.905 1.908 1.920 1.926 1.930 1.930 1.943 1.963
17 B3g 18 B1u 35 Ag 30 B1g 33 B3u 15 Au 31 B1g 16 Au
1.963 1.964 1.970 1.995 2.006 2.029 2.042 2.058
36 Ag 33 B2u 19 B1u 32 B1g 37 Ag 18 B3g 17 Au 38 Ag
2.063 2.075 2.082 2.117 2.125 2.127 2.135 2.144
20 B1u 19 B3g 18 B2g 34 B3u 34 B2u 35 B3u 39 Ag 19 B2g
2.148 2.181 2.187 2.212 2.213 2.221 2.244 2.251
35 B2u 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g 37 B2u 37 B3u
2.255 2.260 2.278 2.280 2.287 2.287 2.301 2.327
22 B1u 20 B3g 18 Au 40 Ag 23 B1u 21 B2g 21 B3g 38 B3u
2.342 2.364 2.379 2.404 2.404 2.424 2.444 2.451
34 B1g 22 B2g 38 B2u 19 Au 39 B2u 41 Ag 22 B3g 35 B1g
2.467 2.484 2.522 2.536 2.544 2.550 2.584 2.593
39 B3u 40 B2u 24 B1u 36 B1g 20 Au 40 B3u 23 B2g 21 Au
2.625 2.628 2.635 2.658 2.675 2.679 2.692 2.696
42 Ag 37 B1g 23 B3g 41 B3u 43 Ag 41 B2u 22 Au 25 B1u
2.739 2.742 2.790 2.848 2.864 2.871 2.886 2.917
38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 42 B3u 46 Ag 43 B2u
2.919 2.925 2.928 2.966 2.986 3.010 3.033 3.036
23 Au 40 B1g 43 B3u 47 Ag 26 B1u 41 B1g 24 B2g 24 B3g
3.060 3.109 3.188 3.212 3.274 3.299 3.320 3.327
44 B3u 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.349 3.369 3.402 3.405 3.413 3.416 3.431 3.470
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u
3.492 3.569 3.576 3.593 3.595 3.644 3.645 3.691
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.710 3.710 3.744 3.748 3.780 3.791 3.796 3.827
29 B1u 48 B3u 50 Ag 49 B2u 45 B1g 49 B3u 51 Ag 50 B2u
3.843 3.869 3.918 3.998 4.009 4.012 4.041 4.091
26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au
4.092 4.112 4.120 4.147 4.148 4.251 4.251 4.255
52 Ag 48 B1g 29 B3g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.345 4.369 4.381 4.404 4.412 4.445 4.462 4.564
30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u
4.658 4.666 4.751 4.759 4.766 4.770 4.928 4.985
53 B3u 55 Ag 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
5.001 5.121 5.151 5.298 5.317 5.336 5.397 5.434
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.495 5.516 5.587 5.624 5.651 5.662 5.751 5.772
33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 56 B2u
5.800 5.830 5.841 5.892 5.924 5.948 5.977 5.980
59 Ag 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.023 6.046 6.052 6.091 6.106 6.121 6.131 6.176
33 B3g 36 B1u 34 B2g 57 B2u 61 Ag 32 Au 58 B2u 55 B1g
6.181 6.212 6.216 6.223 6.253 6.305 6.318 6.319
34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 33 Au 59 B2u 56 B1g
6.347 6.382 6.391 6.426 6.427 6.432 6.439 6.459
38 B1u 60 B2u 60 B3u 35 B3g 63 Ag 36 B2g 57 B1g 36 B3g
6.464 6.515 6.531 6.540 6.562 6.575 6.647 6.647
39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u 62 B3u 37 B3g
6.700 6.704 6.721 6.722 6.746 6.769 6.820 6.832
58 B1g 35 Au 62 B2u 65 Ag 66 Ag 63 B3u 63 B2u 64 B3u
6.832 6.837 6.894 6.915 6.971 6.996 7.034 7.037
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g
7.059 7.130 7.146 7.177 7.191 7.244 7.279 7.303
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.401 7.427 7.439 7.455 7.496 7.522 7.557 7.585
66 B3u 38 Au 65 B2u 62 B1g 68 Ag 63 B1g 66 B2u 67 B2u
7.606 7.648 7.682 7.730 7.784 7.853 7.917 7.948
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 40 Au 64 B1g
7.957 8.021 8.093 8.101 8.120 8.175 8.228 8.232
68 B3u 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g
8.239 8.329 8.352 8.361 8.368 8.423 8.488 8.579
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
8.642 8.643 8.676 8.677 8.759 8.761 8.850 8.862
70 B2u 70 B3u 43 B3g 68 B1g 44 B1u 71 B3u 71 B2u 73 Ag
8.886 8.966 9.019 9.052 9.064 9.087 9.087 9.093
69 B1g 44 B2g 74 Ag 72 B2u 44 B3g 72 B3u 45 B1u 43 Au
9.161 9.185 9.194 9.218 9.246 9.255 9.424 9.449
70 B1g 73 B3u 44 Au 45 B2g 45 B3g 73 B2u 74 B3u 75 Ag
9.473 9.476 9.570 9.602 9.635 9.714 9.724 9.790
71 B1g 45 Au 76 Ag 72 B1g 74 B2u 75 B3u 46 B1u 73 B1g
10.100 10.103 10.135 10.189 10.251 10.285 10.462 10.550
46 B2g 75 B2u 74 B1g 46 B3g 76 B3u 76 B2u 77 Ag 78 Ag
10.555 10.681 10.899 11.006 11.158 11.260 11.263 11.953
75 B1g 77 B2u 77 B3u 46 Au 78 B3u 76 B1g 78 B2u 79 Ag
12.040 12.424 12.608 13.347 24.932 25.099 25.207 25.422
77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.442 -10.441 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.626 -0.499 -0.495 -0.425 -0.412
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.034 -0.023 -0.013 -0.009 0.005 0.009 0.012 0.026
1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 2 B1u 3 B1g 6 Ag
0.034 0.042 0.051 0.054 0.055 0.055 0.077 0.078
2 B2g 7 Ag 1 Au 5 B2u 2 B3g 5 B3u 6 B2u 6 B3u
0.085 0.085 0.100 0.119 0.132 0.172 0.172 0.177
4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 3 B1u 8 B3u 9 Ag
0.181 0.184 0.187 0.195 0.206 0.211 0.212 0.216
6 B1g 2 Au 8 B2u 10 Ag 11 Ag 7 B1g 4 B1u 3 B3g
0.217 0.225 0.227 0.228 0.234 0.262 0.273 0.275
3 B2g 4 B2g 4 B3g 9 B3u 9 B2u 8 B1g 12 Ag 10 B3u
0.284 0.284 0.285 0.292 0.297 0.302 0.307 0.311
11 B3u 10 B2u 3 Au 13 Ag 4 Au 5 B1u 14 Ag 12 B3u
0.312 0.318 0.331 0.340 0.359 0.360 0.365 0.382
11 B2u 5 Au 5 B3g 5 B2g 9 B1g 12 B2u 13 B3u 10 B1g
0.384 0.391 0.394 0.404 0.419 0.421 0.425 0.459
11 B1g 14 B3u 13 B2u 12 B1g 13 B1g 14 B2u 6 B1u 15 Ag
0.469 0.473 0.486 0.500 0.507 0.530 0.559 0.574
15 B3u 16 Ag 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.593 0.600 0.603 0.605 0.606 0.608 0.623 0.648
6 Au 7 B3g 14 B1g 18 Ag 8 B1u 7 B2g 15 B1g 16 B2u
0.652 0.664 0.669 0.669 0.673 0.697 0.699 0.717
19 Ag 8 B2g 17 B3u 17 B2u 8 B3g 18 B3u 16 B1g 20 Ag
0.718 0.732 0.735 0.748 0.759 0.759 0.760 0.766
18 B2u 21 Ag 9 B1u 10 B1u 19 B2u 7 Au 19 B3u 17 B1g
0.772 0.801 0.824 0.836 0.854 0.863 0.864 0.865
22 Ag 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 9 B2g 21 B2u
0.888 0.891 0.903 0.906 0.912 0.927 0.940 0.959
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 20 B1g 22 B3u
0.968 0.982 1.003 1.014 1.023 1.030 1.030 1.043
22 B2u 9 Au 24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
1.062 1.066 1.069 1.085 1.112 1.126 1.135 1.143
24 B3u 11 B2g 11 B3g 24 B2u 12 B1u 22 B1g 26 Ag 11 Au
1.145 1.165 1.169 1.178 1.206 1.217 1.223 1.225
13 B1u 25 B3u 12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g
1.244 1.266 1.274 1.282 1.293 1.330 1.360 1.365
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.379 1.396 1.399 1.443 1.474 1.476 1.477 1.485
27 B2u 14 B3g 14 B2g 25 B1g 28 B3u 29 Ag 13 Au 28 B2u
1.500 1.512 1.538 1.540 1.569 1.593 1.596 1.624
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.643 1.649 1.657 1.678 1.700 1.712 1.725 1.726
30 B3u 28 B1g 30 B2u 16 B1u 29 B1g 17 B1u 15 B2g 32 Ag
1.727 1.733 1.765 1.823 1.833 1.846 1.849 1.867
31 B2u 15 B3g 31 B3u 33 Ag 32 B2u 16 B2g 16 B3g 32 B3u
1.876 1.884 1.907 1.912 1.919 1.923 1.924 1.931
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 33 B3u 30 B1g 15 Au
1.939 1.954 1.966 1.972 1.984 1.994 2.012 2.045
31 B1g 33 B2u 16 Au 36 Ag 19 B1u 32 B1g 37 Ag 17 Au
2.049 2.051 2.082 2.097 2.104 2.126 2.129 2.130
18 B3g 38 Ag 20 B1u 18 B2g 19 B3g 34 B3u 34 B2u 35 B3u
2.134 2.150 2.181 2.185 2.196 2.211 2.218 2.244
39 Ag 35 B2u 19 B2g 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g
2.259 2.260 2.275 2.293 2.296 2.299 2.304 2.315
37 B3u 37 B2u 22 B1u 20 B3g 23 B1u 40 Ag 21 B2g 21 B3g
2.334 2.335 2.345 2.379 2.379 2.408 2.418 2.433
18 Au 38 B3u 34 B1g 22 B2g 38 B2u 39 B2u 19 Au 41 Ag
2.470 2.473 2.476 2.504 2.536 2.548 2.556 2.563
22 B3g 39 B3u 35 B1g 40 B2u 24 B1u 36 B1g 20 Au 40 B3u
2.595 2.624 2.630 2.631 2.647 2.670 2.679 2.690
23 B2g 21 Au 37 B1g 42 Ag 23 B3g 41 B3u 41 B2u 43 Ag
2.708 2.711 2.734 2.760 2.787 2.848 2.868 2.884
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 46 Ag
2.889 2.915 2.927 2.932 2.938 2.963 3.010 3.015
42 B3u 43 B2u 40 B1g 43 B3u 23 Au 47 Ag 41 B1g 26 B1u
3.044 3.047 3.083 3.134 3.206 3.223 3.298 3.318
24 B2g 24 B3g 44 B3u 44 B2u 25 B2g 45 B3u 48 Ag 27 B1u
3.340 3.340 3.356 3.366 3.401 3.401 3.436 3.448
25 B3g 46 B3u 45 B2u 42 B1g 49 Ag 46 B2u 24 Au 26 B2g
3.468 3.473 3.508 3.604 3.614 3.616 3.627 3.638
26 B3g 47 B3u 43 B1g 47 B2u 25 Au 27 B2g 27 B3g 48 B2u
3.655 3.706 3.708 3.724 3.738 3.742 3.774 3.801
44 B1g 48 B3u 28 B1u 29 B1u 50 Ag 49 B2u 51 Ag 45 B1g
3.810 3.845 3.866 3.885 3.914 4.025 4.032 4.035
49 B3u 50 B2u 50 B3u 26 Au 46 B1g 28 B3g 47 B1g 28 B2g
4.072 4.085 4.106 4.122 4.125 4.139 4.147 4.256
29 B2g 52 Ag 48 B1g 51 B2u 51 B3u 27 Au 29 B3g 53 Ag
4.273 4.273 4.338 4.345 4.368 4.420 4.431 4.431
28 Au 30 B1u 54 Ag 49 B1g 30 B3g 52 B2u 30 B2g 29 Au
4.443 4.540 4.634 4.636 4.757 4.782 4.785 4.786
52 B3u 53 B2u 53 B3u 55 Ag 54 B2u 50 B1g 30 Au 54 B3u
4.898 4.961 4.991 5.118 5.131 5.285 5.362 5.362
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.429 5.480 5.504 5.532 5.617 5.666 5.684 5.717
32 B1u 57 Ag 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.757 5.793 5.829 5.855 5.862 5.863 5.890 5.904
59 Ag 32 B3g 32 B2g 31 Au 56 B2u 57 B3u 35 B1u 60 Ag
5.988 6.008 6.056 6.071 6.101 6.112 6.152 6.159
33 B2g 58 B3u 57 B2u 36 B1u 61 Ag 33 B3g 32 Au 34 B2g
6.174 6.176 6.203 6.223 6.228 6.229 6.260 6.301
55 B1g 58 B2u 59 B3u 34 B3g 62 Ag 37 B1u 35 B2g 59 B2u
6.322 6.348 6.353 6.373 6.387 6.389 6.401 6.416
60 B2u 56 B1g 38 B1u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag
6.423 6.479 6.482 6.498 6.511 6.538 6.566 6.615
57 B1g 36 B3g 39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u
6.637 6.638 6.653 6.661 6.718 6.729 6.748 6.768
62 B3u 37 B3g 58 B1g 65 Ag 66 Ag 62 B2u 35 Au 63 B3u
6.808 6.834 6.865 6.891 6.922 6.945 6.949 6.983
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 67 Ag 39 B2g 60 B1g
7.043 7.107 7.129 7.140 7.152 7.174 7.192 7.214
38 B3g 61 B1g 36 Au 65 B3u 41 B1u 64 B2u 40 B2g 39 B3g
7.290 7.309 7.362 7.373 7.422 7.426 7.446 7.463
66 B3u 37 Au 40 B3g 65 B2u 68 Ag 62 B1g 66 B2u 38 Au
7.466 7.541 7.586 7.628 7.659 7.685 7.732 7.845
67 B2u 63 B1g 67 B3u 39 Au 69 Ag 41 B2g 68 B2u 42 B1u
7.867 7.913 7.927 8.007 8.012 8.015 8.060 8.066
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
8.131 8.187 8.190 8.283 8.285 8.297 8.356 8.374
71 Ag 42 B3g 42 B2g 66 B1g 69 B2u 41 Au 43 B2g 67 B1g
8.444 8.494 8.551 8.582 8.588 8.673 8.681 8.685
42 Au 72 Ag 70 B3u 70 B2u 68 B1g 44 B1u 71 B3u 43 B3g
8.776 8.797 8.804 8.885 8.934 8.935 8.974 9.000
71 B2u 73 Ag 69 B1g 44 B2g 72 B2u 74 Ag 45 B1u 72 B3u
9.003 9.032 9.075 9.087 9.095 9.138 9.139 9.182
44 B3g 43 Au 70 B1g 73 B3u 45 B2g 45 B3g 73 B2u 44 Au
9.284 9.318 9.351 9.379 9.401 9.460 9.480 9.540
75 Ag 74 B3u 71 B1g 45 Au 76 Ag 74 B2u 72 B1g 75 B3u
9.559 9.629 9.976 9.997 10.015 10.095 10.105 10.106
73 B1g 46 B1u 74 B1g 75 B2u 46 B2g 46 B3g 76 B3u 76 B2u
10.237 10.366 10.383 10.474 10.681 10.937 10.987 11.089
77 Ag 78 Ag 75 B1g 77 B2u 77 B3u 46 Au 78 B3u 78 B2u
11.097 11.616 11.872 11.968 12.209 12.841 24.906 25.071
76 B1g 79 Ag 77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.182 25.404
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.597407 0.596696
2 C 0.597407 0.596696
3 C 0.597407 0.596696
4 C 0.597407 0.596696
5 H -0.597407 -0.096696
6 H -0.597407 -0.096696
7 H -0.597407 -0.096696
8 H -0.597407 -0.096696
--------------------------------------------------------
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 -20.6020 XY 0.0000 YY -22.4762
XZ 0.0000 YZ 0.0000 ZZ -27.2908
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 -134.1783 XXXY 0.0000 XXYY -31.9000
XYYY 0.0000 YYYY -116.3778 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.4910 XYZZ -0.0000 YYZZ -29.6932
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.2853
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar216:28:012021TueMar216:28:012021\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: 13671.30s(wall), 13662.50s(cpu)
Tue Mar 2 16:28:01 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
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