sfBSE/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.log

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Running Job 1 of 1 cbutadiene_rect_sf_cam_b3lyp.inp
qchem cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/
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 Tue Feb 23 08:23:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem27249//
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-CAM-B3LYP
$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 = CAM-B3LYP
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 0.8100 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 -39.6080643619 2.23e-02
2 -341.1311255826 3.47e+00
3 -340.1216276170 3.47e+00
4 -339.7838206977 3.47e+00
5 -340.4374181545 3.47e+00
6 -339.9295340114 3.47e+00
7 -341.7856889121 3.47e+00
8 -341.9512189539 3.47e+00
9 -341.8917202326 3.47e+00
10 -344.8744481450 3.47e+00
11 -344.0386604062 3.47e+00
12 -345.1320252932 3.47e+00
13 -345.0765649124 3.47e+00
14 -335.5233900683 3.47e+00
15 -337.7260825286 3.46e+00
16 -336.6449706965 3.47e+00
17 -23.8405685031 1.55e-01
18 -145.7419332630 3.57e-02
19 -147.0404199252 1.68e-02
20 -151.8228589606 1.12e-02
21 -154.5508728413 1.25e-03
22 -154.5945005744 2.71e-04
23 -154.5957558131 4.07e-05
24 -154.5958079278 9.32e-06
25 -154.5958114292 2.41e-06
26 -154.5958116537 6.45e-07
27 -154.5958116820 2.07e-07
28 -154.5958116900 3.45e-08
29 -154.5958116895 5.08e-09
30 -154.5958116893 5.41e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 85.97s wall 87.00s
<S^2> = 2.005560789
SCF energy in the final basis set = -154.5958116893
Total energy in the final basis set = -154.5958116893
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 20 0.009842 0.000599
2 0 20 0.001484 0.000288
3 0 20 0.000376 0.000083
4 4 16 0.000150 0.000037
5 12 8 0.000934 0.000868
6 17 3 0.000251 0.000233
7 18 2 0.000059 0.000052
8 19 1 0.000013 0.000008
9 19 1 0.000007 0.000001
10 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.8728
Total energy for state 1: -154.62788799 au
<S**2> : 0.0133
S( 2) --> S( 1) amplitude = 0.9942 alpha
Excited state 2: excitation energy (eV) = 0.9177
Total energy for state 2: -154.56208570 au
<S**2> : 1.9977
S( 1) --> S( 1) amplitude = 0.6514 alpha
S( 2) --> S( 2) amplitude = 0.7558 alpha
Excited state 3: excitation energy (eV) = 1.5061
Total energy for state 3: -154.54046195 au
<S**2> : 0.0213
S( 1) --> S( 1) amplitude = 0.7564 alpha
S( 2) --> S( 2) amplitude = -0.6520 alpha
Excited state 4: excitation energy (eV) = 3.3649
Total energy for state 4: -154.47215386 au
<S**2> : 0.0206
S( 1) --> S( 2) amplitude = 0.9914 alpha
Excited state 5: excitation energy (eV) = 4.0934
Total energy for state 5: -154.44538343 au
<S**2> : 1.0113
D( 13) --> S( 1) amplitude = 0.9929
Excited state 6: excitation energy (eV) = 4.9619
Total energy for state 6: -154.41346507 au
<S**2> : 1.0087
S( 2) --> V( 2) amplitude = 0.9198 alpha
S( 2) --> V( 6) amplitude = -0.3695 alpha
Excited state 7: excitation energy (eV) = 5.1413
Total energy for state 7: -154.40687108 au
<S**2> : 1.0057
D( 11) --> S( 1) amplitude = -0.5820
S( 2) --> V( 5) amplitude = 0.8071 alpha
Excited state 8: excitation energy (eV) = 5.1507
Total energy for state 8: -154.40652606 au
<S**2> : 1.0087
S( 2) --> V( 1) amplitude = 0.9921 alpha
Excited state 9: excitation energy (eV) = 5.6969
Total energy for state 9: -154.38645592 au
<S**2> : 1.0103
S( 2) --> V( 3) amplitude = 0.9867 alpha
Excited state 10: excitation energy (eV) = 5.9239
Total energy for state 10: -154.37811332 au
<S**2> : 1.0125
D( 12) --> S( 1) amplitude = 0.3899
S( 2) --> V( 4) amplitude = 0.8999 alpha
Excited state 11: excitation energy (eV) = 5.9827
Total energy for state 11: -154.37595082 au
<S**2> : 1.0146
D( 12) --> S( 1) amplitude = 0.9135
S( 2) --> V( 4) amplitude = -0.3854 alpha
Excited state 12: excitation energy (eV) = 6.0360
Total energy for state 12: -154.37399107 au
<S**2> : 1.0118
D( 10) --> S( 1) amplitude = -0.4126
D( 13) --> S( 2) amplitude = 0.9056
Excited state 13: excitation energy (eV) = 6.4529
Total energy for state 13: -154.35867140 au
<S**2> : 1.0090
D( 10) --> S( 1) amplitude = 0.9050
D( 13) --> S( 2) amplitude = 0.4132
Excited state 14: excitation energy (eV) = 6.4598
Total energy for state 14: -154.35841928 au
<S**2> : 1.0054
D( 11) --> S( 1) amplitude = 0.8096
S( 2) --> V( 5) amplitude = 0.5840 alpha
Excited state 15: excitation energy (eV) = 6.5657
Total energy for state 15: -154.35452488 au
<S**2> : 1.0091
S( 2) --> V( 2) amplitude = 0.3705 alpha
S( 2) --> V( 6) amplitude = 0.9123 alpha
Excited state 16: excitation energy (eV) = 7.1308
Total energy for state 16: -154.33375785 au
<S**2> : 1.0108
S( 1) --> V( 2) amplitude = 0.9108 alpha
S( 1) --> V( 6) amplitude = -0.3877 alpha
Excited state 17: excitation energy (eV) = 7.3932
Total energy for state 17: -154.32411788 au
<S**2> : 1.0124
S( 1) --> V( 1) amplitude = 0.9807 alpha
Excited state 18: excitation energy (eV) = 7.5571
Total energy for state 18: -154.31809507 au
<S**2> : 1.0078
S( 2) --> V( 7) amplitude = 0.9906 alpha
Excited state 19: excitation energy (eV) = 7.9862
Total energy for state 19: -154.30232252 au
<S**2> : 1.0116
S( 1) --> V( 3) amplitude = 0.9814 alpha
Excited state 20: excitation energy (eV) = 8.0400
Total energy for state 20: -154.30034628 au
<S**2> : 1.0172
D( 12) --> S( 2) amplitude = -0.9862
---------------------------------------------------
SETman timing summary (seconds)
CPU time 182.30s
System time 0.00s
Wall time 185.11s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.269 -10.268 -10.268 -10.268 -0.967 -0.769 -0.696 -0.596
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.594 -0.470 -0.466 -0.465 -0.387 -0.288 -0.204
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.088 0.101 0.104 0.120 0.123 0.172 0.218 0.243
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.282 0.297 0.306 0.340 0.357 0.384 0.385 0.401
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.408 0.455 0.460 0.489 0.490 0.498 0.522 0.567
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g
0.576 0.582 0.668 0.715 0.756 0.761 0.774 0.802
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.893 0.934 0.950 0.971 0.994 1.020 1.034 1.047
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.057 1.073 1.103 1.143 1.163 1.199 1.218 1.241
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.296 1.329 1.334 1.355 1.357 1.365 1.372 1.453
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.480 1.589 1.607 1.628 1.649 1.692 1.763 1.797
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.874 1.893 1.992 2.160 2.193 2.346 2.389 2.410
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.424 2.427 2.428 2.476 2.531 2.571 2.584 2.657
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.669 2.710 2.758 2.765 2.782 2.791 2.939 2.941
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
2.962 2.968 3.002 3.023 3.024 3.033 3.061 3.106
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.117 3.152 3.181 3.201 3.204 3.210 3.240 3.249
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.325 3.340 3.362 3.394 3.429 3.473 3.512 3.526
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.542 3.549 3.600 3.613 3.639 3.650 3.651 3.654
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.666 3.758 3.812 3.864 3.868 3.876 3.928 3.939
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
3.996 4.010 4.012 4.040 4.057 4.089 4.093 4.219
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.224 4.248 4.345 4.395 4.434 4.464 4.465 4.525
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.595 4.732 4.749 4.757 4.837 4.882 4.910 4.919
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.942 4.981 5.070 5.100 5.113 5.172 5.185 5.220
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.264 5.331 5.727 5.738 5.760 5.775 6.087 6.228
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.362 6.373 6.817 7.017 7.643 7.673 7.807 8.196
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.335 8.393 8.461 9.444 9.595 11.478 14.694 19.544
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.620
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.261 -10.261 -10.260 -10.260 -0.944 -0.741 -0.672 -0.588
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.579 -0.462 -0.453 -0.378 -0.378
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.059 0.012 0.103 0.110 0.123 0.127 0.166 0.179
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.225 0.245 0.284 0.312 0.313 0.354 0.380 0.399
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.408 0.412 0.417 0.467 0.484 0.494 0.495 0.506
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 9 Ag 8 B3u 7 B2u
0.528 0.574 0.584 0.606 0.701 0.718 0.765 0.773
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
0.791 0.819 0.898 0.939 0.959 0.977 1.000 1.043
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.043 1.051 1.068 1.095 1.108 1.147 1.177 1.203
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.220 1.254 1.317 1.335 1.342 1.362 1.370 1.373
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
1.390 1.465 1.504 1.595 1.612 1.654 1.659 1.697
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
1.778 1.826 1.900 1.904 2.008 2.164 2.202 2.360
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.412 2.422 2.436 2.453 2.462 2.492 2.545 2.592
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.600 2.663 2.696 2.734 2.770 2.778 2.796 2.801
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
2.951 2.971 2.973 2.987 3.024 3.038 3.041 3.051
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u
3.089 3.134 3.144 3.170 3.188 3.224 3.228 3.234
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.260 3.267 3.330 3.367 3.377 3.408 3.436 3.480
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.517 3.548 3.550 3.556 3.619 3.633 3.653 3.671
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 21 B1g
3.671 3.671 3.675 3.761 3.826 3.871 3.877 3.889
10 Au 11 B3g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.933 3.945 4.012 4.026 4.032 4.040 4.061 4.104
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
4.106 4.227 4.241 4.265 4.349 4.396 4.434 4.470
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.473 4.526 4.622 4.760 4.764 4.765 4.852 4.883
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
4.920 4.921 4.968 4.985 5.074 5.102 5.129 5.187
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.208 5.232 5.269 5.334 5.731 5.741 5.777 5.780
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.098 6.233 6.366 6.384 6.823 7.023 7.651 7.690
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.816 8.211 8.341 8.410 8.476 9.452 9.602 11.485
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.703 19.550 29.629
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.159298 0.513201
2 C -0.159298 0.513201
3 C -0.159298 0.513201
4 C -0.159298 0.513201
5 H 0.159298 -0.013201
6 H 0.159298 -0.013201
7 H 0.159298 -0.013201
8 H 0.159298 -0.013201
--------------------------------------------------------
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 -20.8553 XY 0.0000 YY -22.5570
XZ -0.0000 YZ 0.0000 ZZ -27.0790
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 -135.1984 XXXY -0.0000 XXYY -32.7406
XYYY 0.0000 YYYY -115.5712 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -32.0165 XYZZ -0.0000 YYZZ -28.5219
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6941
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:27:572021TueFeb2308:27:572021\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: 271.76s(wall), 268.52s(cpu)
Tue Feb 23 08:27:57 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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