sfBSE/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.log

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Running Job 1 of 1 cbutadiene_rect_sf_blyp.inp
qchem cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/
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 Fri Jan 15 08:38:28 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45136//
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
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 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) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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 -40.7159791590 2.23e-02
2 -134.2331640861 1.49e-01
3 1389.7934759829 4.44e+00
4 1475.2185595795 4.82e+00
5 1502.7895636336 4.94e+00
6 1428.3039068151 4.36e+00
7 1803.7501392681 5.24e+00
8 2047.0998842466 6.11e+00
9 711.0449847291 4.58e+00
10 623.0416625551 4.54e+00
11 588.2404663115 9.12e+00
12 615.5540493676 1.20e+01
13 613.7758192379 1.18e+01
14 608.7468912598 1.16e+01
15 666.5496906532 1.81e+01
16 669.2887941801 1.94e+01
17 180.4071134772 4.68e-01
18 -52.7099839888 1.40e-01
19 -18.7802362203 1.80e-01
20 -133.5186191636 6.69e-02
21 -154.3408960992 4.13e-03
22 -154.1984783722 4.35e-03
23 -154.5951125420 1.24e-03
24 -154.6250627011 1.09e-04
25 -154.6252607846 3.00e-05
26 -154.6252551661 3.41e-06
27 -154.6252420324 1.38e-06
28 -154.6252337028 4.27e-07
29 -154.6252306043 6.84e-08
30 -154.6252302755 9.30e-09
31 -154.6252302146 1.18e-09
32 -154.6252302122 1.69e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 54.61s wall 55.00s
<S^2> = 2.003765689
SCF energy in the final basis set = -154.6252302122
Total energy in the final basis set = -154.6252302122
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) = -0.5876
Total energy for state 1: -154.64682243 au
<S**2> : 0.0056
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3073
Total energy for state 2: -154.57718708 au
<S**2> : 1.0038
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3795
Total energy for state 3: -154.57453579 au
<S**2> : 1.0038
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 3.2743
Total energy for state 4: -154.50490044 au
<S**2> : 0.0065
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.8509
Total energy for state 5: -154.48371336 au
<S**2> : 1.0055
D( 13) --> S( 1) amplitude = 1.0000
Excited state 6: excitation energy (eV) = 4.4050
Total energy for state 6: -154.46335064 au
<S**2> : 1.0036
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 4.4990
Total energy for state 7: -154.45989335 au
<S**2> : 1.0036
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 5.0031
Total energy for state 8: -154.44136914 au
<S**2> : 1.0036
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 5.1014
Total energy for state 9: -154.43775805 au
<S**2> : 1.0038
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 5.1027
Total energy for state 10: -154.43770772 au
<S**2> : 1.0035
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 5.4633
Total energy for state 11: -154.42445799 au
<S**2> : 1.0045
D( 12) --> S( 1) amplitude = 1.0000
Excited state 12: excitation energy (eV) = 5.7327
Total energy for state 12: -154.41455689 au
<S**2> : 1.0055
D( 11) --> S( 1) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 5.7457
Total energy for state 13: -154.41407801 au
<S**2> : 1.0063
D( 13) --> S( 2) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 5.8447
Total energy for state 14: -154.41044273 au
<S**2> : 1.0055
D( 10) --> S( 1) amplitude = 1.0000
Excited state 15: excitation energy (eV) = 6.0531
Total energy for state 15: -154.40278194 au
<S**2> : 1.0037
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 6.3720
Total energy for state 16: -154.39106400 au
<S**2> : 1.0036
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 6.4661
Total energy for state 17: -154.38760671 au
<S**2> : 1.0036
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 6.9701
Total energy for state 18: -154.36908250 au
<S**2> : 1.0036
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 7.0684
Total energy for state 19: -154.36547140 au
<S**2> : 1.0038
S( 1) --> V( 4) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 7.0698
Total energy for state 20: -154.36542108 au
<S**2> : 1.0035
S( 1) --> V( 5) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.32s
System time 0.00s
Wall time 0.55s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.928 -9.928 -9.927 -9.927 -0.796 -0.614 -0.548 -0.467
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.463 -0.353 -0.349 -0.339 -0.280 -0.189 -0.117
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.021 0.041 0.043 0.064 0.066 0.101 0.149 0.179
1 Au 4 B3u 5 Ag 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.214 0.220 0.224 0.260 0.283 0.306 0.307 0.318
7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u
0.329 0.372 0.381 0.410 0.418 0.420 0.451 0.475
8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g
0.484 0.494 0.580 0.634 0.661 0.677 0.679 0.694
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.804 0.838 0.858 0.880 0.898 0.918 0.937 0.953
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
0.956 0.970 1.002 1.038 1.064 1.097 1.114 1.137
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.188 1.220 1.226 1.248 1.250 1.259 1.266 1.351
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.368 1.485 1.486 1.505 1.540 1.588 1.647 1.667
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.742 1.776 1.860 2.036 2.067 2.210 2.253 2.280
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.287 2.288 2.301 2.335 2.394 2.436 2.452 2.528
8 B1u 6 Au 15 B1g 16 B2u 19 Ag 9 B1u 17 B3u 7 B2g
2.530 2.573 2.619 2.624 2.649 2.661 2.793 2.805
17 B2u 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
2.825 2.826 2.861 2.881 2.881 2.898 2.918 2.966
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
2.974 3.014 3.038 3.058 3.059 3.068 3.099 3.110
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.190 3.194 3.229 3.255 3.284 3.338 3.366 3.382
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.396 3.416 3.471 3.473 3.501 3.508 3.511 3.511
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 10 Au 11 B3g 21 B1g
3.522 3.619 3.671 3.724 3.732 3.733 3.787 3.791
23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u 14 B1u 25 B3u
3.862 3.863 3.868 3.902 3.922 3.955 3.955 4.074
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.079 4.106 4.196 4.254 4.294 4.312 4.315 4.386
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.442 4.579 4.602 4.616 4.683 4.737 4.760 4.775
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.791 4.840 4.932 4.954 4.963 5.023 5.051 5.065
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.112 5.177 5.571 5.574 5.607 5.615 5.931 6.071
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.205 6.223 6.657 6.857 7.480 7.500 7.641 8.019
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.163 8.215 8.278 9.256 9.404 11.297 14.485 19.287
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.283
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.921 -9.921 -9.920 -9.920 -0.779 -0.595 -0.531 -0.461
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.450 -0.346 -0.339 -0.294 -0.272
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.138 -0.069 0.045 0.049 0.067 0.071 0.071 0.106
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 5 B3u
0.159 0.182 0.217 0.228 0.243 0.271 0.305 0.320
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
0.330 0.333 0.335 0.389 0.399 0.417 0.425 0.429
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
0.459 0.483 0.493 0.512 0.605 0.639 0.677 0.683
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u
0.695 0.716 0.810 0.843 0.866 0.890 0.906 0.943
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
0.949 0.958 0.967 0.995 1.009 1.043 1.082 1.101
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.117 1.154 1.216 1.227 1.234 1.255 1.265 1.269
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
1.286 1.369 1.397 1.491 1.494 1.535 1.551 1.595
5 B3g 12 B1g 5 Au 15 Ag 13 B1g 6 B1u 14 B3u 14 B1g
1.664 1.702 1.777 1.786 1.877 2.043 2.079 2.226
14 B2u 6 B2g 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u
2.278 2.295 2.316 2.318 2.331 2.354 2.410 2.459
7 B1u 18 Ag 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u
2.471 2.537 2.559 2.602 2.629 2.644 2.666 2.673
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
2.817 2.833 2.835 2.848 2.886 2.902 2.902 2.912
19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u
2.950 3.000 3.007 3.036 3.046 3.087 3.090 3.094
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.122 3.133 3.195 3.232 3.248 3.274 3.291 3.347
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.372 3.404 3.410 3.426 3.479 3.514 3.518 3.528
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
3.532 3.534 3.538 3.622 3.687 3.726 3.734 3.767
23 B3u 11 B3g 21 B1g 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.792 3.798 3.882 3.885 3.892 3.902 3.927 3.973
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
3.982 4.083 4.100 4.127 4.199 4.255 4.294 4.321
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.321 4.387 4.476 4.613 4.620 4.625 4.701 4.739
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
4.775 4.778 4.823 4.844 4.938 4.956 4.983 5.041
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.080 5.087 5.118 5.179 5.574 5.577 5.620 5.630
28 B1g 14 Au 29 B3u 32 Ag 30 B3u 29 B1g 30 B2u 15 Au
5.945 6.078 6.209 6.239 6.665 6.865 7.492 7.520
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.652 8.038 8.171 8.237 8.298 9.267 9.413 11.307
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.497 19.296 29.293
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.118059 0.513242
2 C -0.118059 0.513242
3 C -0.118059 0.513242
4 C -0.118059 0.513242
5 H 0.118059 -0.013242
6 H 0.118059 -0.013242
7 H 0.118059 -0.013242
8 H 0.118059 -0.013242
--------------------------------------------------------
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 -21.2608 XY -0.0000 YY -22.8756
XZ -0.0000 YZ 0.0000 ZZ -26.9001
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 -137.5185 XXXY 0.0000 XXYY -34.5005
XYYY 0.0000 YYYY -117.4185 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -32.0736 XYZZ 0.0000 YYZZ -28.5359
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.3974
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:39:242021FriJan1508:39:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 55.97s(wall), 55.20s(cpu)
Fri Jan 15 08:39:24 2021
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