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SF-TDDFT CBD
2021-03-01 16:10:06 +01:00
Running Job 1 of 1 AVQZ/CBD_sf_td_pbe0_avqz.inp
qchem AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/
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 Mar 1 13:20:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem25288//
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-PBE0
$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 = PBE0
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: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
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 -155.3723397187 6.60e-03
2 -154.4466107408 6.89e-04
3 -154.4362152866 7.44e-04
4 -154.5100410256 4.66e-05
5 -154.5102991364 1.09e-05
6 -154.5103145934 1.85e-06
7 -154.5103155344 5.43e-07
8 -154.5103156158 1.57e-07
9 -154.5103156217 2.38e-08
10 -154.5103156211 2.41e-09
11 -154.5103156204 3.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1057.26s wall 1058.00s
<S^2> = 2.006173209
SCF energy in the final basis set = -154.5103156204
Total energy in the final basis set = -154.5103156204
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 0.001443 0.000276
2 0 8 0.000136 0.000035
3 3 5 0.000020 0.000010
4 7 1 0.000016 0.000012
5 6 2 0.000102 0.000094
6 7 1 0.000017 0.000013
7 7 1 0.000004 0.000001
8 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) = -0.5940
Total energy for state 1: -154.53214416 au
<S**2> : 0.0127
S( 2) --> S( 1) amplitude = 0.9942 alpha
Excited state 2: excitation energy (eV) = 1.0878
Total energy for state 2: -154.47033869 au
<S**2> : 2.0015
S( 1) --> S( 1) amplitude = 0.6599 alpha
S( 2) --> S( 2) amplitude = 0.7453 alpha
Excited state 3: excitation energy (eV) = 1.7022
Total energy for state 3: -154.44775956 au
<S**2> : 0.0209
S( 1) --> S( 1) amplitude = 0.7486 alpha
S( 2) --> S( 2) amplitude = -0.6604 alpha
Excited state 4: excitation energy (eV) = 3.4876
Total energy for state 4: -154.38214915 au
<S**2> : 0.0192
S( 1) --> S( 2) amplitude = 0.9895 alpha
Excited state 5: excitation energy (eV) = 3.7018
Total energy for state 5: -154.37427535 au
<S**2> : 1.0066
S( 2) --> V( 1) amplitude = 0.9905 alpha
Excited state 6: excitation energy (eV) = 3.9483
Total energy for state 6: -154.36521654 au
<S**2> : 1.0066
S( 2) --> V( 2) amplitude = 0.9630 alpha
S( 2) --> V( 7) amplitude = 0.2282 alpha
Excited state 7: excitation energy (eV) = 4.0847
Total energy for state 7: -154.36020478 au
<S**2> : 1.0067
S( 2) --> V( 3) amplitude = 0.9826 alpha
S( 2) --> V( 9) amplitude = 0.1749 alpha
Excited state 8: excitation energy (eV) = 4.1592
Total energy for state 8: -154.35746898 au
<S**2> : 1.0108
D( 13) --> S( 1) amplitude = -0.9906
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4059.82s
System time 0.00s
Wall time 4065.29s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.249 -10.248 -10.248 -10.248 -0.914 -0.713 -0.640 -0.542
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.001 0.011 0.013 0.031 0.037 0.038 0.056 0.058
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
0.061 0.066 0.067 0.068 0.082 0.084 0.091 0.094
5 B3u 2 B2g 2 B3g 5 B2u 8 Ag 4 B1g 6 B3u 6 B2u
0.103 0.124 0.128 0.150 0.152 0.163 0.173 0.175
2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
0.183 0.185 0.207 0.209 0.212 0.214 0.220 0.220
6 B1g 10 Ag 4 B1u 9 B3u 11 Ag 3 B2g 9 B2u 3 B3g
0.226 0.244 0.251 0.252 0.256 0.263 0.264 0.277
7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 3 Au 12 Ag 5 B1u
0.298 0.311 0.314 0.327 0.328 0.338 0.339 0.347
13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u 12 B3u 12 B2u
0.349 0.360 0.362 0.363 0.366 0.373 0.375 0.398
4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u
0.412 0.412 0.437 0.439 0.444 0.446 0.463 0.476
14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u
0.489 0.492 0.498 0.511 0.536 0.537 0.555 0.557
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 8 B1u 6 Au
0.570 0.574 0.576 0.602 0.607 0.615 0.633 0.646
7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 8 B2g
0.646 0.648 0.665 0.683 0.688 0.692 0.695 0.720
17 B3u 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u
0.720 0.745 0.748 0.749 0.754 0.758 0.759 0.794
21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 22 Ag 7 Au 8 Au
0.814 0.821 0.833 0.839 0.868 0.870 0.872 0.876
20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 21 B3u 10 B3g 10 B2g
0.881 0.888 0.904 0.930 0.953 0.953 0.968 0.992
21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
1.000 1.009 1.019 1.031 1.033 1.033 1.035 1.047
9 Au 25 Ag 21 B1g 23 B2u 11 B2g 23 B3u 11 B3g 10 Au
1.059 1.080 1.083 1.109 1.120 1.134 1.138 1.153
24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
1.158 1.167 1.172 1.208 1.209 1.234 1.240 1.251
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
1.264 1.275 1.310 1.321 1.357 1.372 1.385 1.386
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u
1.387 1.438 1.460 1.469 1.473 1.491 1.502 1.516
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
1.541 1.547 1.566 1.590 1.604 1.636 1.647 1.652
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g
1.660 1.670 1.683 1.688 1.713 1.715 1.727 1.740
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
1.745 1.793 1.828 1.862 1.877 1.878 1.888 1.898
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
1.903 1.916 1.926 1.929 1.936 1.938 1.944 1.950
17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag
1.961 1.967 1.968 1.969 2.013 2.015 2.017 2.047
33 B2u 31 B1g 16 Au 37 Ag 20 B1u 32 B1g 18 B3g 38 Ag
2.059 2.060 2.093 2.098 2.100 2.131 2.137 2.137
18 B2g 19 B3g 17 Au 34 B3u 39 Ag 35 B3u 19 B2g 34 B2u
2.147 2.164 2.202 2.207 2.211 2.223 2.246 2.246
21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u 21 B2g 40 Ag
2.246 2.251 2.256 2.273 2.274 2.274 2.281 2.299
33 B1g 20 B3g 37 B2u 23 B1u 21 B3g 37 B3u 18 Au 38 B3u
2.345 2.354 2.376 2.377 2.387 2.402 2.407 2.447
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
2.464 2.482 2.492 2.523 2.537 2.549 2.564 2.585
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
2.594 2.612 2.615 2.646 2.646 2.653 2.662 2.666
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
2.729 2.735 2.795 2.838 2.850 2.873 2.895 2.900
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
2.908 2.931 2.945 2.956 2.972 3.006 3.016 3.041
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.065 3.086 3.166 3.194 3.241 3.264 3.293 3.304
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.323 3.358 3.372 3.378 3.399 3.401 3.402 3.439
45 B2u 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 24 Au 47 B3u
3.487 3.536 3.545 3.572 3.573 3.638 3.643 3.666
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.667 3.724 3.725 3.759 3.762 3.766 3.805 3.812
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
3.832 3.880 3.900 3.984 3.986 3.987 4.020 4.077
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
4.097 4.105 4.110 4.142 4.153 4.214 4.250 4.252
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
4.311 4.350 4.376 4.381 4.395 4.420 4.435 4.545
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
4.632 4.648 4.728 4.762 4.766 4.768 4.938 4.981
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
4.991 5.101 5.136 5.289 5.345 5.356 5.438 5.469
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.520 5.550 5.603 5.663 5.674 5.694 5.805 5.815
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.831 5.846 5.860 5.875 5.924 5.982 5.998 6.007
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u
6.010 6.032 6.057 6.119 6.133 6.138 6.166 6.197
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
6.210 6.239 6.247 6.252 6.270 6.292 6.332 6.344
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
6.368 6.373 6.404 6.407 6.415 6.450 6.490 6.491
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
6.510 6.525 6.553 6.561 6.603 6.629 6.647 6.676
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.700 6.726 6.738 6.761 6.772 6.805 6.821 6.862
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.884 6.913 6.926 6.962 7.002 7.063 7.104 7.121
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.133 7.190 7.213 7.236 7.250 7.287 7.343 7.388
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.440 7.478 7.501 7.514 7.521 7.582 7.602 7.639
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.691 7.733 7.765 7.781 7.863 7.906 7.954 7.960
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
7.973 8.095 8.138 8.141 8.213 8.215 8.248 8.318
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
8.335 8.405 8.411 8.412 8.434 8.511 8.545 8.625
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.674 8.685 8.743 8.766 8.792 8.896 8.906 8.932
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
8.941 9.106 9.132 9.139 9.145 9.184 9.215 9.226
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
9.291 9.313 9.324 9.377 9.427 9.469 9.517 9.565
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.599 9.706 9.757 9.789 9.815 9.855 9.875 10.008
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.187 10.257 10.259 10.332 10.344 10.430 10.447 10.611
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.769 10.857 11.005 11.107 11.279 11.308 11.361 12.213
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.383 12.883 13.010 13.763 25.137 25.298 25.404 25.626
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.241 -10.241 -10.240 -10.240 -0.889 -0.684 -0.615 -0.533
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.523 -0.409 -0.403 -0.334 -0.329
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.103 -0.035 0.006 0.015 0.017 0.034 0.050 0.061
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.066 0.066 0.072 0.076 0.081 0.086 0.087 0.087
5 B3u 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
0.094 0.097 0.130 0.134 0.135 0.158 0.160 0.173
6 B3u 6 B2u 5 B1g 2 Au 7 B3u 8 B3u 9 Ag 7 B2u
0.181 0.184 0.188 0.191 0.213 0.217 0.221 0.223
8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 11 Ag 4 B1u 9 B2u
0.226 0.235 0.236 0.249 0.261 0.261 0.264 0.270
3 B2g 7 B1g 3 B3g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
0.285 0.291 0.302 0.317 0.318 0.334 0.338 0.349
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u
0.350 0.354 0.360 0.369 0.371 0.374 0.375 0.381
11 B2u 12 B2u 4 Au 13 B3u 5 B3g 5 B2g 5 Au 10 B1g
0.387 0.412 0.419 0.422 0.444 0.446 0.452 0.454
13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g
0.467 0.484 0.497 0.501 0.516 0.534 0.541 0.557
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.574 0.578 0.582 0.585 0.588 0.610 0.614 0.624
8 B1u 6 Au 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
0.641 0.652 0.652 0.658 0.675 0.691 0.700 0.704
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u
0.708 0.725 0.732 0.753 0.753 0.757 0.759 0.765
18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g
0.770 0.802 0.821 0.828 0.847 0.854 0.876 0.882
7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
0.883 0.886 0.887 0.898 0.916 0.938 0.960 0.960
11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
0.974 0.997 1.012 1.015 1.024 1.038 1.038 1.059
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g
1.060 1.065 1.068 1.089 1.099 1.113 1.130 1.140
10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.154 1.167 1.172 1.181 1.193 1.217 1.221 1.245
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag
1.249 1.268 1.283 1.284 1.321 1.329 1.370 1.381
23 B1g 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u
1.392 1.397 1.398 1.457 1.469 1.487 1.493 1.497
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u
1.507 1.522 1.547 1.560 1.572 1.598 1.608 1.647
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u
1.656 1.660 1.667 1.676 1.696 1.697 1.718 1.729
27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g
1.736 1.749 1.753 1.805 1.842 1.863 1.886 1.889
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
1.890 1.908 1.919 1.924 1.930 1.943 1.944 1.946
32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g
1.955 1.963 1.966 1.973 1.979 1.982 2.021 2.030
19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
2.037 2.050 2.077 2.085 2.105 2.108 2.118 2.141
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
2.156 2.163 2.163 2.176 2.216 2.219 2.232 2.236
34 B2u 21 B1u 19 B2g 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
2.256 2.263 2.266 2.266 2.275 2.286 2.289 2.297
33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
2.307 2.315 2.360 2.362 2.389 2.392 2.402 2.420
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
2.428 2.470 2.474 2.497 2.509 2.540 2.554 2.566
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
2.574 2.609 2.610 2.623 2.628 2.653 2.661 2.668
36 B1g 23 B3g 21 Au 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u
2.669 2.687 2.741 2.748 2.802 2.844 2.869 2.883
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
2.902 2.917 2.917 2.939 2.953 2.974 2.979 3.019
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.028 3.055 3.073 3.103 3.181 3.203 3.264 3.273
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
3.310 3.329 3.335 3.364 3.380 3.406 3.409 3.417
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
3.419 3.451 3.501 3.561 3.568 3.589 3.600 3.648
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
3.651 3.678 3.680 3.731 3.733 3.764 3.769 3.781
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
3.824 3.827 3.864 3.889 3.910 4.001 4.002 4.007
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g
4.041 4.102 4.113 4.117 4.123 4.147 4.158 4.231
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
4.259 4.269 4.329 4.358 4.398 4.401 4.401 4.423
53 Ag 28 Au 30 B3g 54 Ag 30 B2g 49 B1g 29 Au 52 B2u
4.439 4.551 4.637 4.655 4.745 4.777 4.785 4.788
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
4.944 4.992 4.999 5.111 5.140 5.296 5.371 5.374
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.468 5.486 5.538 5.565 5.634 5.685 5.702 5.727
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.819 5.842 5.851 5.873 5.885 5.905 5.935 6.005
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.008 6.032 6.037 6.075 6.107 6.147 6.158 6.161
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
6.192 6.225 6.232 6.264 6.274 6.276 6.303 6.309
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
6.355 6.364 6.382 6.393 6.423 6.427 6.432 6.465
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.507 6.511 6.531 6.538 6.564 6.574 6.622 6.652
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u
6.659 6.695 6.710 6.733 6.755 6.769 6.794 6.826
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
6.833 6.878 6.908 6.939 6.945 6.985 7.021 7.088
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
7.132 7.139 7.152 7.220 7.237 7.264 7.277 7.291
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
7.365 7.419 7.444 7.488 7.510 7.524 7.539 7.605
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
7.612 7.642 7.717 7.761 7.770 7.787 7.865 7.921
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
7.960 7.961 7.995 8.110 8.139 8.150 8.216 8.220
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
8.247 8.324 8.340 8.407 8.421 8.430 8.438 8.534
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
8.549 8.630 8.678 8.686 8.752 8.787 8.793 8.896
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
8.906 8.933 8.942 9.107 9.136 9.142 9.146 9.192
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
9.216 9.232 9.295 9.317 9.326 9.391 9.431 9.472
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.523 9.569 9.599 9.711 9.762 9.801 9.814 9.858
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
9.879 10.006 10.199 10.258 10.271 10.333 10.345 10.433
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
10.446 10.610 10.771 10.858 11.009 11.121 11.281 11.309
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.362 12.213 12.383 12.883 13.010 13.763 25.148 25.308
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.414 25.638
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.704380 0.492411
2 C -0.704380 0.492411
3 C -0.704380 0.492411
4 C -0.704380 0.492411
5 H 0.704380 0.007589
6 H 0.704380 0.007589
7 H 0.704380 0.007589
8 H 0.704380 0.007589
--------------------------------------------------------
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 -20.7696 XY 0.0000 YY -22.6124
XZ -0.0000 YZ -0.0000 ZZ -27.2028
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 -134.7183 XXXY -0.0000 XXYY -32.7242
XYYY -0.0000 YYYY -116.9317 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -32.6162 XYZZ -0.0000 YYZZ -29.8638
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.5447
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar114:45:292021MonMar114:45:292021\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: 5126.52s(wall), 5119.85s(cpu)
Mon Mar 1 14:45:29 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
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