CBD/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log
2021-03-01 16:10:06 +01:00

649 lines
35 KiB
Plaintext

Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_17173.0 /mnt/beegfs/tmpdir/qchem17173/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_17173.0 /mnt/beegfs/tmpdir/qchem17173/
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 Sun Feb 28 15:39:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem17173//
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-BLYP
$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 = BLYP
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 = 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-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: B88 Correlation: 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 -155.2762418417 6.51e-03
2 -154.4993794257 9.92e-04
3 -154.3047267531 1.53e-03
4 -154.6349636706 1.01e-04
5 -154.6361948903 2.32e-05
6 -154.6362566044 3.79e-06
7 -154.6362587972 7.01e-07
8 -154.6362588733 2.35e-07
9 -154.6362588809 4.41e-08
10 -154.6362588812 8.57e-09
11 -154.6362588803 6.49e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 321.04s wall 322.00s
<S^2> = 2.003947149
SCF energy in the final basis set = -154.6362588803
Total energy in the final basis set = -154.6362588803
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 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5654
Total energy for state 1: -154.65703656 au
<S**2> : 0.0071
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.2600
Total energy for state 2: -154.58995386 au
<S**2> : 1.0039
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3615
Total energy for state 3: -154.58622416 au
<S**2> : 1.0039
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 2.9631
Total energy for state 4: -154.52736609 au
<S**2> : 1.0039
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.1869
Total energy for state 5: -154.51914146 au
<S**2> : 0.0114
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.2280
Total energy for state 6: -154.51763105 au
<S**2> : 1.0039
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 3.3191
Total energy for state 7: -154.51428241 au
<S**2> : 1.0039
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 3.8008
Total energy for state 8: -154.49658172 au
<S**2> : 1.0039
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 3.8426
Total energy for state 9: -154.49504412 au
<S**2> : 1.0070
D( 13) --> S( 1) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 4.1082
Total energy for state 10: -154.48528617 au
<S**2> : 1.0035
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 4.4570
Total energy for state 11: -154.47246607 au
<S**2> : 1.0039
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 4.5273
Total energy for state 12: -154.46988386 au
<S**2> : 1.0039
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 4.5876
Total energy for state 13: -154.46766629 au
<S**2> : 1.0039
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 4.7367
Total energy for state 14: -154.46218820 au
<S**2> : 1.0039
S( 2) --> V( 9) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 4.8284
Total energy for state 15: -154.45881718 au
<S**2> : 1.0039
S( 2) --> V( 10) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 4.8840
Total energy for state 16: -154.45677700 au
<S**2> : 1.0024
S( 2) --> V( 11) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 4.8900
Total energy for state 17: -154.45655369 au
<S**2> : 1.0039
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 4.9926
Total energy for state 18: -154.45278346 au
<S**2> : 1.0039
S( 2) --> V( 12) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 5.1547
Total energy for state 19: -154.44682607 au
<S**2> : 1.0039
S( 2) --> V( 13) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 5.1549
Total energy for state 20: -154.44681865 au
<S**2> : 1.0039
S( 1) --> V( 2) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.93s
System time 0.00s
Wall time 3.65s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.928 -9.928 -9.927 -9.927 -0.799 -0.617 -0.551 -0.470
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.013 -0.004 -0.000 0.013 0.018 0.026 0.041 0.044
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
0.045 0.055 0.055 0.056 0.066 0.067 0.076 0.080
7 Ag 2 B2g 5 B2u 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
0.090 0.100 0.117 0.132 0.136 0.149 0.154 0.158
2 Au 7 B3u 5 B1g 9 Ag 8 B3u 7 B2u 8 B2u 3 B1u
0.160 0.166 0.184 0.189 0.194 0.194 0.196 0.199
6 B1g 10 Ag 9 B3u 4 B1u 9 B2u 3 B2g 11 Ag 3 B3g
0.210 0.216 0.226 0.235 0.240 0.241 0.244 0.256
7 B1g 8 B1g 10 B3u 4 B3g 3 Au 4 B2g 12 Ag 5 B1u
0.277 0.292 0.297 0.300 0.313 0.316 0.321 0.330
13 Ag 10 B2u 9 B1g 11 B3u 14 Ag 11 B2u 12 B3u 12 B2u
0.335 0.340 0.343 0.343 0.344 0.352 0.354 0.376
4 Au 10 B1g 5 B2g 5 B3g 13 B3u 5 Au 13 B2u 6 B1u
0.389 0.392 0.413 0.414 0.430 0.434 0.441 0.454
14 B3u 11 B1g 14 B2u 15 Ag 12 B1g 13 B1g 16 Ag 15 B3u
0.467 0.468 0.475 0.483 0.502 0.513 0.523 0.529
17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.535 0.540 0.546 0.571 0.573 0.578 0.604 0.616
14 B1g 7 B3g 7 B2g 15 B1g 16 B2u 18 Ag 19 Ag 17 B3u
0.618 0.618 0.638 0.650 0.656 0.661 0.669 0.692
8 B2g 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u
0.693 0.714 0.716 0.717 0.717 0.727 0.728 0.763
21 Ag 17 B1g 19 B3u 10 B1u 19 B2u 22 Ag 7 Au 8 Au
0.779 0.783 0.802 0.808 0.835 0.839 0.840 0.844
20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 10 B3g 21 B3u 10 B2g
0.847 0.853 0.854 0.901 0.918 0.924 0.934 0.957
18 B1g 21 B2u 23 Ag 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
0.967 0.974 0.975 0.991 0.992 0.995 0.997 1.014
9 Au 25 Ag 21 B1g 11 B3g 11 B2g 23 B3u 23 B2u 10 Au
1.024 1.035 1.042 1.069 1.084 1.095 1.100 1.114
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
1.122 1.126 1.129 1.168 1.170 1.195 1.204 1.213
25 B3u 14 B1u 25 B2u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
1.224 1.231 1.272 1.278 1.315 1.332 1.343 1.345
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u
1.346 1.389 1.416 1.420 1.428 1.449 1.460 1.475
14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag
1.497 1.500 1.505 1.536 1.561 1.587 1.600 1.612
29 B3u 31 Ag 14 Au 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g
1.616 1.625 1.632 1.636 1.663 1.667 1.680 1.686
30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u
1.701 1.739 1.782 1.819 1.832 1.832 1.843 1.851
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
1.854 1.871 1.873 1.879 1.889 1.892 1.900 1.902
17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag
1.906 1.921 1.922 1.924 1.962 1.970 1.970 1.993
33 B2u 37 Ag 31 B1g 16 Au 20 B1u 18 B3g 32 B1g 38 Ag
1.998 2.010 2.047 2.047 2.048 2.072 2.078 2.087
19 B3g 18 B2g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u
2.092 2.113 2.147 2.154 2.160 2.176 2.192 2.194
21 B1u 35 B2u 22 B1u 20 B2g 36 B3u 36 B2u 33 B1g 21 B2g
2.194 2.196 2.207 2.218 2.220 2.220 2.222 2.245
40 Ag 20 B3g 37 B2u 21 B3g 23 B1u 18 Au 37 B3u 38 B3u
2.297 2.297 2.312 2.322 2.327 2.348 2.356 2.386
38 B2u 22 B2g 41 Ag 39 B2u 34 B1g 19 Au 22 B3g 35 B1g
2.406 2.429 2.437 2.471 2.480 2.492 2.516 2.526
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
2.538 2.546 2.557 2.588 2.589 2.590 2.600 2.611
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
2.668 2.677 2.732 2.763 2.795 2.808 2.833 2.840
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
2.850 2.869 2.880 2.896 2.909 2.951 2.957 2.978
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.004 3.028 3.102 3.139 3.177 3.196 3.231 3.241
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.256 3.279 3.299 3.305 3.326 3.334 3.346 3.371
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u
3.426 3.467 3.471 3.503 3.510 3.566 3.574 3.605
43 B1g 27 B2g 47 B2u 27 B3g 25 Au 48 B2u 44 B1g 28 B1u
3.606 3.645 3.651 3.682 3.684 3.702 3.734 3.746
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
3.750 3.791 3.827 3.912 3.918 3.924 3.954 4.004
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
4.021 4.025 4.033 4.053 4.077 4.139 4.168 4.188
52 Ag 48 B1g 29 B3g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
4.239 4.261 4.306 4.306 4.309 4.343 4.357 4.454
30 B3g 54 Ag 49 B1g 29 Au 30 B2g 52 B2u 52 B3u 53 B2u
4.556 4.562 4.658 4.673 4.678 4.681 4.861 4.892
55 Ag 53 B3u 30 Au 50 B1g 54 B3u 54 B2u 51 B1g 52 B1g
4.914 5.026 5.063 5.211 5.256 5.269 5.346 5.377
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.430 5.457 5.504 5.572 5.577 5.600 5.704 5.723
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.734 5.756 5.768 5.769 5.826 5.879 5.895 5.896
32 B2g 56 B2u 35 B1u 31 Au 57 B3u 36 B1u 58 B3u 60 Ag
5.908 5.911 5.935 6.007 6.032 6.034 6.078 6.093
33 B3g 33 B2g 34 B2g 32 Au 61 Ag 57 B2u 58 B2u 34 B3g
6.119 6.136 6.137 6.143 6.144 6.199 6.239 6.244
55 B1g 37 B1u 33 Au 59 B3u 62 Ag 35 B2g 59 B2u 56 B1g
6.264 6.274 6.298 6.304 6.312 6.344 6.383 6.398
60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 39 B1u
6.404 6.448 6.449 6.471 6.485 6.528 6.563 6.576
36 B3g 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.595 6.635 6.640 6.654 6.681 6.693 6.726 6.766
58 B1g 62 B2u 65 Ag 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.785 6.800 6.831 6.858 6.894 6.954 6.998 7.007
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 67 Ag
7.015 7.070 7.110 7.121 7.131 7.170 7.246 7.267
36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.322 7.374 7.377 7.405 7.412 7.465 7.482 7.520
66 B3u 62 B1g 65 B2u 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.575 7.621 7.650 7.673 7.744 7.810 7.847 7.857
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 68 B3u 64 B1g
7.864 7.999 8.029 8.040 8.092 8.119 8.146 8.223
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
8.239 8.291 8.308 8.313 8.323 8.406 8.423 8.500
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.568 8.579 8.635 8.651 8.687 8.799 8.810 8.828
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 73 Ag
8.831 9.006 9.010 9.024 9.025 9.083 9.116 9.125
69 B1g 74 Ag 44 B2g 72 B2u 72 B3u 43 Au 70 B1g 44 B3g
9.181 9.203 9.216 9.269 9.317 9.359 9.386 9.445
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.459 9.578 9.647 9.679 9.699 9.723 9.751 9.896
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.075 10.127 10.148 10.173 10.193 10.309 10.334 10.498
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.642 10.685 10.881 10.995 11.141 11.190 11.236 12.094
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.208 12.704 12.834 13.590 24.763 24.923 25.030 25.252
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-9.921 -9.921 -9.921 -9.920 -0.782 -0.597 -0.534 -0.463
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.453 -0.349 -0.342 -0.298 -0.276
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.142 -0.075 -0.012 -0.003 0.001 0.019 0.030 0.043
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.045 0.047 0.053 0.056 0.058 0.062 0.068 0.069
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g
0.075 0.080 0.102 0.106 0.116 0.135 0.139 0.153
6 B3u 6 B2u 2 Au 7 B3u 5 B1g 9 Ag 8 B3u 7 B2u
0.158 0.160 0.166 0.166 0.186 0.194 0.196 0.196
8 B2u 3 B1u 6 B1g 10 Ag 9 B3u 4 B1u 9 B2u 11 Ag
0.201 0.209 0.214 0.218 0.231 0.238 0.242 0.246
3 B2g 3 B3g 7 B1g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
0.252 0.260 0.277 0.296 0.299 0.304 0.314 0.321
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u
0.324 0.332 0.339 0.346 0.346 0.347 0.348 0.353
12 B3u 12 B2u 4 Au 13 B3u 10 B1g 5 B3g 5 B2g 5 Au
0.360 0.384 0.391 0.398 0.415 0.416 0.432 0.435
13 B2u 6 B1u 14 B3u 11 B1g 14 B2u 15 Ag 12 B1g 13 B1g
0.442 0.455 0.470 0.470 0.485 0.498 0.503 0.524
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.538 0.539 0.543 0.548 0.553 0.575 0.578 0.580
6 Au 8 B1u 14 B1g 7 B3g 7 B2g 15 B1g 16 B2u 18 Ag
0.607 0.617 0.619 0.625 0.643 0.656 0.664 0.667
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u
0.676 0.693 0.699 0.718 0.720 0.721 0.723 0.726
18 B3u 21 Ag 18 B2u 19 B3u 10 B1u 17 B1g 19 B2u 22 Ag
0.736 0.767 0.783 0.787 0.812 0.818 0.843 0.846
7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
0.846 0.850 0.856 0.857 0.860 0.905 0.922 0.928
11 B1u 10 B2g 21 B2u 18 B1g 23 Ag 19 B1g 22 B3u 20 B1g
0.937 0.959 0.976 0.977 0.978 0.997 1.001 1.011
22 B2u 24 Ag 9 Au 21 B1g 25 Ag 23 B3u 23 B2u 11 B2g
1.015 1.023 1.030 1.039 1.056 1.072 1.090 1.100
11 B3g 10 Au 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.112 1.125 1.132 1.140 1.144 1.174 1.180 1.202
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag
1.211 1.227 1.238 1.240 1.280 1.283 1.324 1.338
23 B1g 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.349 1.352 1.355 1.407 1.423 1.436 1.443 1.453
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u
1.464 1.478 1.501 1.505 1.516 1.543 1.562 1.596
28 B2u 30 Ag 29 B3u 31 Ag 14 Au 29 B2u 26 B1g 30 B2u
1.611 1.613 1.621 1.630 1.639 1.648 1.667 1.680
16 B1u 27 B1g 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g
1.687 1.697 1.705 1.750 1.793 1.818 1.839 1.842
31 B2u 31 B3u 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
1.844 1.860 1.869 1.875 1.878 1.894 1.895 1.898
32 B3u 18 B1u 17 B3g 33 B3u 17 B2g 15 Au 35 Ag 30 B1g
1.907 1.909 1.914 1.926 1.932 1.932 1.974 1.982
19 B1u 33 B2u 36 Ag 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
1.983 1.995 2.021 2.026 2.052 2.059 2.066 2.086
20 B1u 38 Ag 19 B3g 18 B2g 39 Ag 17 Au 34 B3u 35 B3u
2.095 2.104 2.106 2.124 2.163 2.167 2.178 2.183
19 B2g 34 B2u 21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u
2.202 2.210 2.213 2.214 2.220 2.233 2.235 2.239
33 B1g 40 Ag 21 B2g 37 B2u 20 B3g 37 B3u 23 B1u 21 B3g
2.250 2.252 2.304 2.310 2.327 2.337 2.340 2.365
38 B3u 18 Au 38 B2u 22 B2g 41 Ag 39 B2u 34 B1g 19 Au
2.376 2.409 2.416 2.443 2.453 2.487 2.496 2.509
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
2.523 2.551 2.552 2.559 2.564 2.595 2.603 2.604
36 B1g 21 Au 23 B3g 41 B3u 42 Ag 37 B1g 25 B1u 43 Ag
2.605 2.631 2.681 2.689 2.739 2.769 2.813 2.817
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
2.839 2.857 2.858 2.876 2.888 2.914 2.915 2.963
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
2.969 2.991 3.012 3.044 3.117 3.146 3.200 3.203
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
3.249 3.266 3.268 3.285 3.307 3.333 3.334 3.355
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g
3.361 3.384 3.440 3.493 3.496 3.527 3.531 3.570
24 Au 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
3.586 3.617 3.618 3.651 3.659 3.686 3.691 3.717
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
3.753 3.762 3.785 3.800 3.836 3.935 3.936 3.940
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B3g 28 B2g
3.975 4.032 4.033 4.040 4.050 4.059 4.082 4.157
29 B2g 27 Au 52 Ag 48 B1g 29 B3g 51 B3u 51 B2u 30 B1u
4.177 4.206 4.257 4.268 4.312 4.326 4.333 4.346
53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u
4.361 4.459 4.560 4.571 4.676 4.692 4.698 4.699
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
4.867 4.903 4.922 5.036 5.068 5.219 5.285 5.289
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.380 5.398 5.450 5.474 5.538 5.598 5.608 5.638
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.719 5.754 5.756 5.787 5.797 5.804 5.837 5.908
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag
5.910 5.921 5.940 5.961 5.988 6.050 6.056 6.059
36 B1u 58 B3u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
6.109 6.122 6.145 6.164 6.170 6.171 6.176 6.218
58 B2u 34 B3g 55 B1g 37 B1u 33 Au 62 Ag 59 B3u 35 B2g
6.265 6.271 6.285 6.292 6.322 6.326 6.331 6.361
59 B2u 56 B1g 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag
6.407 6.424 6.430 6.454 6.461 6.484 6.508 6.555
57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u
6.577 6.598 6.607 6.646 6.655 6.665 6.707 6.720
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
6.738 6.780 6.812 6.832 6.853 6.883 6.917 6.983
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
7.013 7.029 7.051 7.106 7.138 7.153 7.163 7.174
67 Ag 61 B1g 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
7.272 7.303 7.326 7.386 7.388 7.415 7.434 7.493
37 Au 40 B3g 66 B3u 62 B1g 65 B2u 68 Ag 38 Au 66 B2u
7.493 7.523 7.606 7.655 7.656 7.679 7.747 7.828
63 B1g 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
7.847 7.865 7.891 8.018 8.031 8.052 8.097 8.124
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
8.145 8.229 8.245 8.294 8.322 8.328 8.334 8.428
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 66 B1g 43 B2g 67 B1g
8.431 8.506 8.573 8.580 8.647 8.677 8.688 8.799
42 Au 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
8.810 8.830 8.832 9.010 9.010 9.026 9.029 9.094
71 B2u 73 Ag 69 B1g 44 B2g 74 Ag 72 B2u 72 B3u 43 Au
9.116 9.132 9.186 9.207 9.217 9.285 9.321 9.363
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.393 9.450 9.460 9.583 9.653 9.693 9.698 9.726
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
9.756 9.893 10.090 10.129 10.162 10.174 10.194 10.312
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
10.333 10.497 10.644 10.686 10.885 11.012 11.144 11.191
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.238 12.094 12.207 12.704 12.834 13.591 24.776 24.936
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.042 25.265
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.569406 0.496663
2 C -0.569406 0.496663
3 C -0.569406 0.496663
4 C -0.569406 0.496663
5 H 0.569406 0.003337
6 H 0.569406 0.003337
7 H 0.569406 0.003337
8 H 0.569406 0.003337
--------------------------------------------------------
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 -21.5281 XY -0.0000 YY -23.2821
XZ 0.0000 YZ 0.0000 ZZ -27.3146
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 -140.1417 XXXY 0.0000 XXYY -35.9228
XYYY 0.0000 YYYY -121.8526 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -33.6172 XYZZ 0.0000 YYZZ -30.9622
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.1638
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb2815:45:192021SunFeb2815:45:192021\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: 329.00s(wall), 325.75s(cpu)
Sun Feb 28 15:45:19 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************