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SF-TDDFT CBD
2021-03-01 16:10:06 +01:00
Running Job 1 of 1 AVQZ/CBD_sf_td_bhhlyp_avqz.inp
qchem AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/
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 09:36:09 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem23111//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 -155.6537183434 6.79e-03
2 -154.5570802892 5.50e-04
3 -154.5759871055 4.21e-04
4 -154.5989376885 5.06e-05
5 -154.5993093891 6.79e-06
6 -154.5993185352 2.28e-06
7 -154.5993204242 5.98e-07
8 -154.5993205633 1.23e-07
9 -154.5993205671 2.29e-08
10 -154.5993205688 3.71e-09
11 -154.5993205670 5.19e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1058.12s wall 1059.00s
<S^2> = 2.008734621
SCF energy in the final basis set = -154.5993205670
Total energy in the final basis set = -154.5993205670
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 0.002467 0.000568
2 0 8 0.000523 0.000116
3 0 8 0.001168 0.001043
4 2 6 0.000145 0.000111
5 4 4 0.000048 0.000022
6 5 3 0.000193 0.000178
7 6 2 0.000057 0.000052
8 7 1 0.000010 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) = -1.0026
Total energy for state 1: -154.63616622 au
<S**2> : 0.0286
S( 2) --> S( 1) amplitude = 0.9750 alpha
Excited state 2: excitation energy (eV) = 0.5374
Total energy for state 2: -154.57957199 au
<S**2> : 2.0173
S( 1) --> S( 1) amplitude = 0.6737 alpha
S( 2) --> S( 2) amplitude = 0.7031 alpha
S( 2) --> V( 11) amplitude = -0.1776 alpha
Excited state 3: excitation energy (eV) = 1.7296
Total energy for state 3: -154.53575721 au
<S**2> : 0.0257
S( 1) --> S( 1) amplitude = 0.7247 alpha
S( 2) --> S( 2) amplitude = -0.6703 alpha
Excited state 4: excitation energy (eV) = 3.4123
Total energy for state 4: -154.47391965 au
<S**2> : 0.0412
S( 1) --> S( 2) amplitude = 0.9471 alpha
S( 1) --> V( 11) amplitude = -0.2198 alpha
S( 2) --> S( 1) amplitude = -0.1742 alpha
Excited state 5: excitation energy (eV) = 3.5859
Total energy for state 5: -154.46754075 au
<S**2> : 1.0102
S( 2) --> V( 1) amplitude = 0.9625 alpha
S( 2) --> V( 12) amplitude = 0.2412 alpha
Excited state 6: excitation energy (eV) = 3.8932
Total energy for state 6: -154.45624915 au
<S**2> : 1.0107
S( 2) --> V( 2) amplitude = 0.9014 alpha
S( 2) --> V( 8) amplitude = -0.3619 alpha
S( 2) --> V( 18) amplitude = -0.1767 alpha
Excited state 7: excitation energy (eV) = 4.0087
Total energy for state 7: -154.45200294 au
<S**2> : 1.0108
S( 2) --> V( 3) amplitude = 0.9407 alpha
S( 2) --> V( 9) amplitude = -0.3100 alpha
Excited state 8: excitation energy (eV) = 4.3701
Total energy for state 8: -154.43872398 au
<S**2> : 1.0204
D( 13) --> S( 1) amplitude = -0.9717
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5503.48s
System time 0.00s
Wall time 5505.93s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.606 -10.606 -10.605 -10.605 -1.007 -0.795 -0.715 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.009 0.017 0.018 0.034 0.051 0.064 0.067 0.071
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
0.072 0.075 0.075 0.076 0.091 0.092 0.098 0.099
7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
0.114 0.130 0.152 0.161 0.174 0.175 0.190 0.190
2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 3 B1u 8 B2u
0.199 0.200 0.226 0.227 0.227 0.229 0.235 0.236
10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g
0.237 0.266 0.268 0.270 0.279 0.279 0.282 0.301
7 B1g 4 B3g 8 B1g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u
0.321 0.324 0.326 0.340 0.355 0.357 0.360 0.362
13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 11 B2u 4 Au
0.371 0.377 0.378 0.379 0.380 0.394 0.409 0.425
12 B2u 5 B3g 13 B3u 5 B2g 5 Au 13 B2u 10 B1g 6 B1u
0.428 0.434 0.455 0.458 0.462 0.465 0.486 0.499
11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.513 0.518 0.522 0.538 0.565 0.574 0.587 0.590
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.600 0.604 0.606 0.627 0.638 0.654 0.662 0.671
7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
0.672 0.673 0.689 0.708 0.718 0.722 0.728 0.743
17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag
0.747 0.768 0.772 0.774 0.779 0.782 0.787 0.818
18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au 17 B1g 8 Au
0.844 0.855 0.864 0.872 0.891 0.901 0.901 0.903
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 10 B2g
0.904 0.930 0.951 0.956 0.975 0.981 0.995 1.026
11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
1.029 1.043 1.058 1.063 1.072 1.078 1.080 1.083
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 10 Au 11 B3g
1.093 1.122 1.128 1.155 1.164 1.169 1.169 1.190
24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
1.195 1.208 1.220 1.249 1.249 1.267 1.277 1.294
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g
1.308 1.314 1.342 1.365 1.403 1.413 1.427 1.429
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
1.430 1.487 1.506 1.519 1.525 1.528 1.539 1.553
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
1.584 1.590 1.633 1.637 1.646 1.688 1.688 1.699
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 30 B3u
1.703 1.709 1.738 1.751 1.756 1.764 1.772 1.781
16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g
1.796 1.861 1.879 1.895 1.919 1.920 1.925 1.952
31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 18 B1u
1.953 1.959 1.980 1.981 1.982 1.982 1.999 2.007
17 B2g 17 B3g 35 Ag 33 B3u 15 Au 30 B1g 19 B1u 31 B1g
2.012 2.012 2.020 2.030 2.055 2.067 2.088 2.109
36 Ag 16 Au 33 B2u 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
2.115 2.127 2.129 2.161 2.162 2.188 2.195 2.204
18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g
2.215 2.216 2.251 2.269 2.276 2.279 2.297 2.307
21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g 33 B1g 37 B2u
2.310 2.316 2.320 2.322 2.325 2.344 2.349 2.367
40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
2.402 2.425 2.426 2.451 2.455 2.460 2.473 2.514
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
2.530 2.550 2.552 2.588 2.609 2.609 2.614 2.655
39 B3u 40 B2u 24 B1u 20 Au 40 B3u 23 B2g 36 B1g 21 Au
2.665 2.684 2.690 2.706 2.712 2.733 2.735 2.736
23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u 22 Au 41 B2u
2.796 2.803 2.862 2.918 2.920 2.941 2.959 2.972
38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u 46 Ag 23 Au
2.976 3.001 3.012 3.035 3.047 3.077 3.091 3.118
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.126 3.159 3.249 3.264 3.327 3.348 3.373 3.384
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.405 3.444 3.458 3.470 3.473 3.486 3.487 3.523
45 B2u 46 B3u 49 Ag 26 B2g 24 Au 26 B3g 46 B2u 47 B3u
3.560 3.627 3.636 3.649 3.662 3.714 3.727 3.745
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.751 3.808 3.812 3.844 3.845 3.849 3.886 3.894
29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u
3.931 3.970 3.985 4.064 4.070 4.072 4.104 4.167
26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g 29 B2g 27 Au
4.176 4.190 4.198 4.236 4.238 4.308 4.328 4.340
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 28 Au 53 Ag
4.403 4.452 4.466 4.472 4.493 4.508 4.522 4.645
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
4.724 4.740 4.817 4.860 4.862 4.867 5.020 5.081
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
5.083 5.192 5.224 5.383 5.462 5.470 5.554 5.585
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.635 5.663 5.722 5.777 5.790 5.811 5.922 5.930
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.945 5.960 5.976 5.995 6.041 6.098 6.114 6.128
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.135 6.160 6.188 6.241 6.250 6.259 6.280 6.318
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
6.326 6.358 6.366 6.372 6.402 6.409 6.445 6.460
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
6.480 6.490 6.520 6.525 6.531 6.567 6.601 6.609
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 57 B1g
6.626 6.627 6.670 6.673 6.724 6.750 6.755 6.794
34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.814 6.830 6.852 6.875 6.888 6.927 6.932 6.975
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.999 7.039 7.041 7.079 7.123 7.187 7.228 7.243
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.260 7.313 7.336 7.357 7.376 7.412 7.461 7.511
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.560 7.593 7.631 7.639 7.641 7.704 7.720 7.762
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.815 7.857 7.888 7.898 7.982 8.022 8.062 8.082
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
8.095 8.212 8.252 8.254 8.323 8.334 8.357 8.423
40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g
8.442 8.520 8.525 8.530 8.554 8.632 8.669 8.752
42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.787 8.795 8.862 8.890 8.907 9.010 9.016 9.043
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
9.063 9.220 9.256 9.257 9.272 9.296 9.326 9.345
73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au 70 B1g 44 B3g
9.408 9.432 9.441 9.503 9.544 9.586 9.649 9.685
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.715 9.832 9.875 9.917 9.936 9.987 10.000 10.126
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.317 10.387 10.388 10.453 10.466 10.550 10.567 10.738
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.901 10.986 11.132 11.236 11.412 11.437 11.493 12.344
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.520 13.020 13.151 13.901 25.443 25.605 25.711 25.935
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.598 -10.598 -10.597 -10.597 -0.977 -0.760 -0.686 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.588 -0.467 -0.454 -0.378 -0.359
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.062 0.002 0.008 0.017 0.017 0.033 0.052 0.063
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.071 0.072 0.075 0.078 0.084 0.090 0.093 0.093
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
0.097 0.099 0.129 0.159 0.161 0.168 0.175 0.177
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.191 0.192 0.198 0.204 0.225 0.227 0.229 0.236
3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 9 B2u
0.236 0.237 0.247 0.266 0.268 0.269 0.280 0.287
7 B1g 3 B2g 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u
0.304 0.306 0.320 0.324 0.325 0.338 0.355 0.359
5 B1u 3 Au 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
0.361 0.368 0.377 0.377 0.377 0.378 0.380 0.399
4 Au 9 B1g 5 B3g 12 B2u 5 Au 13 B3u 5 B2g 13 B2u
0.413 0.429 0.432 0.433 0.453 0.457 0.462 0.464
10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag
0.485 0.501 0.515 0.519 0.531 0.553 0.566 0.583
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.604 0.605 0.606 0.610 0.612 0.628 0.641 0.660
6 Au 7 B3g 8 B1u 7 B2g 14 B1g 18 Ag 15 B1g 16 B2u
0.663 0.671 0.672 0.676 0.690 0.713 0.721 0.727
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u
0.736 0.742 0.750 0.769 0.772 0.775 0.778 0.783
9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
0.792 0.818 0.845 0.856 0.872 0.881 0.890 0.899
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
0.902 0.904 0.912 0.931 0.950 0.962 0.977 0.981
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
0.995 1.029 1.032 1.044 1.060 1.065 1.072 1.085
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
1.095 1.097 1.103 1.130 1.134 1.157 1.166 1.169
11 B2g 24 B3u 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.177 1.195 1.200 1.214 1.232 1.251 1.253 1.267
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
1.281 1.302 1.317 1.319 1.345 1.368 1.407 1.414
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.428 1.434 1.435 1.495 1.508 1.526 1.528 1.539
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u
1.540 1.555 1.585 1.595 1.635 1.639 1.645 1.687
15 B1u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
1.695 1.700 1.710 1.710 1.745 1.755 1.757 1.770
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
1.773 1.782 1.802 1.865 1.889 1.894 1.923 1.925
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
1.926 1.954 1.955 1.966 1.981 1.982 1.985 1.989
32 B3u 18 B1u 17 B2g 17 B3g 35 Ag 33 B3u 30 B1g 15 Au
2.006 2.008 2.019 2.019 2.021 2.033 2.057 2.076
19 B1u 31 B1g 16 Au 36 Ag 33 B2u 37 Ag 32 B1g 18 B3g
2.101 2.109 2.125 2.131 2.144 2.166 2.172 2.192
20 B1u 38 Ag 18 B2g 17 Au 19 B3g 39 Ag 34 B3u 35 B3u
2.202 2.221 2.224 2.228 2.253 2.271 2.287 2.296
34 B2u 35 B2u 19 B2g 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g
2.300 2.312 2.317 2.326 2.328 2.333 2.336 2.357
33 B1g 37 B2u 40 Ag 37 B3u 21 B2g 23 B1u 20 B3g 21 B3g
2.370 2.372 2.407 2.429 2.431 2.462 2.464 2.471
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
2.482 2.527 2.535 2.559 2.560 2.596 2.616 2.617
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 40 B3u 23 B2g
2.618 2.671 2.672 2.687 2.701 2.709 2.720 2.739
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u
2.742 2.745 2.801 2.810 2.865 2.923 2.927 2.945
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
2.962 2.978 2.980 3.004 3.016 3.046 3.050 3.082
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.096 3.125 3.130 3.167 3.258 3.267 3.340 3.353
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
3.383 3.396 3.410 3.447 3.461 3.479 3.488 3.490
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 24 Au 26 B2g 46 B2u
3.499 3.529 3.567 3.643 3.649 3.657 3.677 3.720
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g
3.730 3.751 3.757 3.810 3.816 3.847 3.850 3.852
48 B2u 28 B1u 29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag
3.895 3.901 3.953 3.975 3.990 4.071 4.079 4.086
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g
4.115 4.182 4.184 4.197 4.204 4.239 4.241 4.317
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
4.337 4.344 4.413 4.458 4.480 4.481 4.496 4.509
28 Au 53 Ag 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u
4.523 4.648 4.726 4.743 4.825 4.868 4.874 4.880
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.021 5.086 5.087 5.197 5.225 5.387 5.478 5.481
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.572 5.595 5.646 5.672 5.742 5.792 5.808 5.832
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.931 5.946 5.958 5.976 5.992 6.015 6.047 6.112
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.121 6.141 6.157 6.189 6.222 6.259 6.266 6.275
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
6.296 6.337 6.339 6.374 6.384 6.387 6.420 6.426
58 B2u 34 B3g 55 B1g 37 B1u 59 B3u 62 Ag 35 B2g 33 Au
6.458 6.473 6.489 6.503 6.531 6.538 6.543 6.577
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.611 6.622 6.629 6.647 6.677 6.682 6.736 6.762
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 37 B3g
6.764 6.807 6.820 6.834 6.863 6.880 6.902 6.940
61 B2u 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
6.940 6.986 7.014 7.054 7.056 7.094 7.135 7.203
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.244 7.262 7.263 7.334 7.351 7.376 7.394 7.414
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
7.475 7.531 7.562 7.600 7.637 7.643 7.655 7.718
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
7.726 7.762 7.832 7.876 7.891 7.901 7.982 8.032
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
8.066 8.081 8.110 8.222 8.252 8.259 8.324 8.335
64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u
8.356 8.425 8.443 8.524 8.526 8.541 8.557 8.647
71 Ag 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.670 8.754 8.789 8.795 8.867 8.903 8.907 9.009
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
9.015 9.043 9.064 9.219 9.257 9.259 9.272 9.300
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au
9.325 9.349 9.409 9.434 9.442 9.512 9.545 9.587
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.652 9.687 9.714 9.834 9.877 9.925 9.934 9.988
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.002 10.124 10.325 10.388 10.396 10.453 10.465 10.551
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
10.565 10.737 10.901 10.985 11.133 11.245 11.413 11.437
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.493 12.344 12.519 13.019 13.149 13.900 25.451 25.612
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.718 25.943
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.600617 0.517271
2 C -0.600617 0.517271
3 C -0.600617 0.517271
4 C -0.600617 0.517271
5 H 0.600617 -0.017271
6 H 0.600617 -0.017271
7 H 0.600617 -0.017271
8 H 0.600617 -0.017271
--------------------------------------------------------
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 -20.8324 XY -0.0000 YY -22.7075
XZ -0.0000 YZ 0.0000 ZZ -27.4217
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 -134.9049 XXXY -0.0000 XXYY -32.9239
XYYY -0.0000 YYYY -117.1573 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.8676 XYZZ 0.0000 YYZZ -30.1777
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.5058
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar111:25:362021MonMar111:25:362021\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: 6567.42s(wall), 6564.37s(cpu)
Mon Mar 1 11:25:36 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
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