loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
d338accc0f
CBD/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log

531 lines
27 KiB
Plaintext
Raw Normal View History

input and output
2021-01-25 17:35:21 +01:00
Running Job 1 of 1 AVTZ/CBD_sf_td_blyp_avtz.inp
qchem AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/
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 Jan 24 15:51:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem29651//
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-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 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 -155.2694751771 1.18e-02
2 -154.4884294461 1.79e-03
3 -154.2959518501 2.77e-03
4 -154.6237101011 1.74e-04
5 -154.6248449106 3.99e-05
6 -154.6249023355 6.53e-06
7 -154.6249043394 1.20e-06
8 -154.6249043980 4.08e-07
9 -154.6249044489 7.58e-08
10 -154.6249044202 1.46e-08
11 -154.6249044335 1.19e-09
12 -154.6249044334 4.61e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 44.01s wall 44.00s
<S^2> = 2.003914411
SCF energy in the final basis set = -154.6249044334
Total energy in the final basis set = -154.6249044334
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) = -0.5673
Total energy for state 1: -154.64575345 au
<S**2> : 0.0070
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.2573
Total energy for state 2: -154.57870059 au
<S**2> : 1.0039
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3593
Total energy for state 3: -154.57495075 au
<S**2> : 1.0039
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 2.9783
Total energy for state 4: -154.51545423 au
<S**2> : 1.0039
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.1839
Total energy for state 5: -154.50789789 au
<S**2> : 0.0112
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.2472
Total energy for state 6: -154.50557124 au
<S**2> : 1.0039
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 3.3454
Total energy for state 7: -154.50196465 au
<S**2> : 1.0039
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 3.8269
Total energy for state 8: -154.48426706 au
<S**2> : 1.0038
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 3.8462
Total energy for state 9: -154.48355947 au
<S**2> : 1.0069
D( 13) --> S( 1) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 4.3154
Total energy for state 10: -154.46631499 au
<S**2> : 1.0034
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 4.6175
Total energy for state 11: -154.45521548 au
<S**2> : 1.0038
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 4.7084
Total energy for state 12: -154.45187329 au
<S**2> : 1.0039
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 4.7265
Total energy for state 13: -154.45121046 au
<S**2> : 1.0038
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 4.7625
Total energy for state 14: -154.44988655 au
<S**2> : 1.0039
S( 2) --> V( 9) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 4.9049
Total energy for state 15: -154.44465153 au
<S**2> : 1.0039
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 5.0749
Total energy for state 16: -154.43840601 au
<S**2> : 1.0039
S( 2) --> V( 10) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 5.1739
Total energy for state 17: -154.43476853 au
<S**2> : 1.0039
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 5.1816
Total energy for state 18: -154.43448491 au
<S**2> : 1.0020
S( 2) --> V( 11) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 5.2720
Total energy for state 19: -154.43116195 au
<S**2> : 1.0039
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 5.3505
Total energy for state 20: -154.42827676 au
<S**2> : 1.0039
S( 2) --> V( 12) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.53s
System time 0.00s
Wall time 0.72s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.931 -9.931 -9.930 -9.930 -0.800 -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 --
-0.012 -0.003 0.001 0.014 0.019 0.033 0.047 0.048
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
0.052 0.064 0.065 0.068 0.074 0.080 0.085 0.090
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.105 0.112 0.132 0.148 0.154 0.158 0.179 0.180
2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 6 B1g 8 B2u
0.190 0.208 0.217 0.227 0.232 0.235 0.238 0.240
3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 8 B1g 3 B2g
0.243 0.247 0.270 0.289 0.292 0.296 0.300 0.331
11 Ag 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag
0.339 0.347 0.356 0.361 0.364 0.365 0.388 0.388
10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u 10 B1g 12 B2u
0.398 0.407 0.411 0.412 0.423 0.454 0.460 0.464
14 Ag 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g
0.470 0.502 0.513 0.545 0.549 0.564 0.602 0.604
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
0.607 0.609 0.610 0.616 0.638 0.676 0.684 0.701
15 B3u 15 B2u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u
0.706 0.721 0.723 0.772 0.775 0.776 0.777 0.781
15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g
0.793 0.796 0.833 0.845 0.845 0.862 0.880 0.887
17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u
0.900 0.928 0.929 0.930 0.944 0.954 0.981 0.995
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
1.001 1.016 1.020 1.021 1.029 1.046 1.066 1.071
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.097 1.118 1.143 1.157 1.167 1.197 1.216 1.222
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.226 1.248 1.272 1.318 1.330 1.333 1.337 1.345
9 Au 22 B2u 23 B2u 25 Ag 12 B1u 23 B3u 10 Au 11 B3g
1.358 1.444 1.464 1.469 1.493 1.497 1.549 1.556
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.566 1.577 1.600 1.622 1.633 1.637 1.675 1.688
25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g 24 B1g 26 B3u
1.701 1.717 1.731 1.746 1.758 1.810 1.830 1.831
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 26 B1g 27 B2u
1.854 1.879 1.903 1.963 1.979 1.990 2.058 2.079
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.083 2.126 2.151 2.154 2.289 2.366 2.414 2.551
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.602 2.638 2.666 2.679 2.738 2.762 2.774 2.808
31 Ag 30 B3u 15 B2g 30 B1g 32 Ag 16 B1u 15 B3g 17 B1u
2.813 2.830 2.844 2.920 2.926 2.935 2.952 3.047
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.059 3.103 3.117 3.120 3.136 3.152 3.177 3.179
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.204 3.213 3.255 3.305 3.345 3.352 3.381 3.391
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
3.395 3.454 3.455 3.476 3.492 3.540 3.570 3.577
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 35 B2u 17 Au
3.610 3.643 3.649 3.651 3.680 3.688 3.750 3.753
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.770 3.802 3.822 3.853 3.904 3.924 3.945 3.964
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.047 4.083 4.156 4.163 4.194 4.197 4.219 4.220
36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 20 Au 21 B2g 40 B2u
4.254 4.373 4.444 4.467 4.512 4.623 4.638 4.647
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.651 4.660 4.736 4.754 4.765 4.827 4.932 5.025
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.061 5.113 5.224 5.244 5.273 5.290 5.372 5.566
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.624 5.636 5.739 5.922 5.956 6.268 6.472 6.487
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.161 13.873 16.037 16.439 16.473
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-9.924 -9.924 -9.924 -9.924 -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 -0.002 0.002 0.020 0.038 0.049
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.052 0.053 0.054 0.066 0.069 0.076 0.076 0.082
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag
0.085 0.090 0.117 0.119 0.131 0.151 0.156 0.163
6 B3u 6 B2u 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u
0.184 0.186 0.192 0.208 0.219 0.231 0.233 0.242
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 8 B1g
0.245 0.245 0.246 0.253 0.274 0.299 0.299 0.304
3 B2g 4 B1u 11 Ag 3 B3g 10 B3u 4 B3g 12 Ag 3 Au
0.306 0.331 0.342 0.353 0.355 0.370 0.371 0.373
4 B2g 13 Ag 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u
0.393 0.395 0.398 0.413 0.415 0.416 0.433 0.463
12 B2u 10 B1g 14 Ag 4 Au 13 B3u 13 B2u 6 B1u 5 Au
0.465 0.474 0.480 0.502 0.514 0.548 0.551 0.566
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.604 0.609 0.612 0.615 0.623 0.627 0.645 0.678
16 Ag 15 B3u 15 B2u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
0.698 0.713 0.717 0.727 0.734 0.778 0.780 0.781
6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.781 0.787 0.797 0.803 0.841 0.853 0.857 0.872
18 Ag 16 B1g 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
0.893 0.899 0.909 0.930 0.937 0.939 0.948 0.969
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
0.983 0.995 1.004 1.023 1.024 1.036 1.044 1.056
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
1.077 1.081 1.099 1.121 1.159 1.162 1.171 1.206
10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u
1.222 1.229 1.239 1.255 1.278 1.324 1.339 1.341
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u
1.350 1.373 1.383 1.450 1.473 1.485 1.505 1.510
10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.569 1.573 1.583 1.595 1.604 1.645 1.648 1.655
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g
1.688 1.691 1.721 1.737 1.737 1.762 1.766 1.824
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.844 1.845 1.869 1.886 1.923 1.970 1.996 1.997
26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.079 2.088 2.115 2.128 2.162 2.163 2.315 2.398
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.428 2.559 2.609 2.656 2.691 2.705 2.753 2.788
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.815 2.822 2.832 2.848 2.885 2.934 2.942 2.955
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
2.970 3.073 3.075 3.120 3.135 3.143 3.145 3.180
34 Ag 32 B2u 16 B2g 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.187 3.201 3.234 3.238 3.280 3.328 3.360 3.363
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.399 3.403 3.421 3.476 3.483 3.502 3.523 3.555
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.582 3.590 3.624 3.658 3.671 3.672 3.702 3.725
35 B2u 17 Au 36 B3u 39 Ag 36 B2u 19 B3g 34 B1g 20 B2g
3.755 3.759 3.799 3.823 3.825 3.859 3.937 3.940
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
3.972 3.977 4.065 4.090 4.167 4.179 4.203 4.223
19 Au 38 B2u 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 40 B2u
4.232 4.237 4.262 4.380 4.450 4.490 4.519 4.627
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.646 4.654 4.661 4.676 4.737 4.755 4.791 4.833
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
4.937 5.030 5.079 5.130 5.236 5.249 5.275 5.294
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.377 5.569 5.632 5.638 5.761 5.927 5.958 6.272
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.475 6.493 7.166 13.885 16.048 16.451 16.485
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.445173 0.524279
2 C -0.445173 0.524279
3 C -0.445173 0.524279
4 C -0.445173 0.524279
5 H 0.445173 -0.024279
6 H 0.445173 -0.024279
7 H 0.445173 -0.024279
8 H 0.445173 -0.024279
--------------------------------------------------------
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 -21.5287 XY -0.0000 YY -23.2895
XZ 0.0000 YZ -0.0000 ZZ -27.3509
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 -140.1406 XXXY -0.0000 XXYY -35.9266
XYYY -0.0000 YYYY -121.9253 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -33.6727 XYZZ -0.0000 YYZZ -31.0397
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.3067
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:52:352021SunJan2415:52:352021\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: 45.61s(wall), 45.06s(cpu)
Sun Jan 24 15:52:35 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Reference in New Issue Copy Permalink