sfBSE/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.log

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2021-01-15 11:21:40 +01:00
Running Job 1 of 1 cbutadiene_rect_sf_cis.inp
qchem cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/
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 Jan 5 16:08:56 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem3537//
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-CIS
$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 = HF
BASIS = CC-PVTZ
PURECART = 2222
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
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -37.1114809455 2.35e-02
2 -97.8698489975 9.55e-02
3 -100.3907586248 9.37e-02
4 -100.4400959359 9.37e-02
5 -100.3927340204 9.37e-02
6 -100.4730917537 9.37e-02
7 -100.5980399516 9.36e-02
8 -102.1452289669 9.30e-02
9 -102.1439632993 9.30e-02
10 -101.8449863495 9.31e-02
11 -101.8885630655 9.31e-02
12 -101.8205917722 9.31e-02
13 -100.9973636842 9.33e-02
14 -101.8304148024 9.31e-02
15 -101.8019778143 9.31e-02
16 -101.7940958779 9.31e-02
17 -152.7626613591 3.83e-03
18 -153.2154709202 1.64e-03
19 -153.2849301162 5.67e-04
20 -153.3047155703 2.91e-04
21 -153.3124238371 9.15e-05
22 -153.3139657884 4.92e-05
23 -153.3147234605 2.99e-05
24 -153.3150675683 1.10e-05
25 -153.3151077439 2.94e-06
26 -153.3151093774 6.73e-07
27 -153.3151094290 1.78e-07
28 -153.3151094318 5.68e-08
29 -153.3151094320 1.74e-08
30 -153.3151094323 4.89e-09
31 -153.3151094323 9.92e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 42.55s wall 43.00s
<S^2> = 2.010537582
SCF energy in the final basis set = -153.3151094323
Total energy in the final basis set = -153.3151094323
Spin-flip UCIS 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 0.021483 0.001955
2 0 20 0.005497 0.001613
3 0 20 0.002693 0.001072
4 0 20 0.003220 0.002445
5 4 16 0.001023 0.000724
6 14 6 0.000269 0.000134
7 17 3 0.000084 0.000044
8 18 2 0.000032 0.000020
9 18 2 0.000012 0.000005
10 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -9.9412
Total energy for state 1: -153.68044219 au
<S**2> : 0.0251
S( 2) --> S( 1) amplitude = 0.9948 alpha
Excited state 2: excitation energy (eV) = -4.4011
Total energy for state 2: -153.47684707 au
<S**2> : 1.0197
S( 1) --> S( 1) amplitude = -0.5855 alpha
S( 2) --> S( 2) amplitude = 0.7992 alpha
Excited state 3: excitation energy (eV) = -3.8203
Total energy for state 3: -153.45550140 au
<S**2> : 1.0168
S( 1) --> S( 1) amplitude = 0.7998 alpha
S( 2) --> S( 2) amplitude = 0.5881 alpha
Excited state 4: excitation energy (eV) = 0.1073
Total energy for state 4: -153.31116693 au
<S**2> : 1.9686
D( 12) --> S( 1) amplitude = -0.5589
S( 2) --> V( 3) amplitude = 0.6777 alpha
S( 2) --> V( 6) amplitude = -0.4412 alpha
Excited state 5: excitation energy (eV) = 0.2273
Total energy for state 5: -153.30675699 au
<S**2> : 1.0341
D( 13) --> S( 1) amplitude = 0.2437
S( 2) --> V( 5) amplitude = 0.9500 alpha
Excited state 6: excitation energy (eV) = 0.5920
Total energy for state 6: -153.29335290 au
<S**2> : 1.0107
S( 2) --> V( 1) amplitude = 0.9911 alpha
Excited state 7: excitation energy (eV) = 0.7026
Total energy for state 7: -153.28928830 au
<S**2> : 0.1423
D( 12) --> S( 1) amplitude = 0.7802
S( 2) --> V( 3) amplitude = 0.5700 alpha
S( 2) --> V( 6) amplitude = -0.1657 alpha
Excited state 8: excitation energy (eV) = 0.7588
Total energy for state 8: -153.28722446 au
<S**2> : 1.9588
D( 13) --> V( 5) amplitude = -0.2013
S( 1) --> S( 2) amplitude = 0.9347 alpha
S( 1) --> V( 15) amplitude = -0.1539 alpha
S( 2) --> V( 2) amplitude = 0.2044 alpha
Excited state 9: excitation energy (eV) = 1.0167
Total energy for state 9: -153.27774567 au
<S**2> : 1.0267
D( 13) --> S( 1) amplitude = 0.9525
S( 2) --> V( 5) amplitude = -0.2519 alpha
Excited state 10: excitation energy (eV) = 1.0890
Total energy for state 10: -153.27509000 au
<S**2> : 1.0577
S( 1) --> S( 2) amplitude = -0.2042 alpha
S( 2) --> V( 2) amplitude = 0.9682 alpha
Excited state 11: excitation energy (eV) = 1.3326
Total energy for state 11: -153.26613800 au
<S**2> : 1.0217
D( 10) --> S( 1) amplitude = -0.1740
S( 2) --> V( 4) amplitude = 0.9635 alpha
Excited state 12: excitation energy (eV) = 2.3080
Total energy for state 12: -153.23029076 au
<S**2> : 0.9742
S( 2) --> V( 3) amplitude = 0.4527 alpha
S( 2) --> V( 6) amplitude = 0.8671 alpha
Excited state 13: excitation energy (eV) = 2.5170
Total energy for state 13: -153.22261020 au
<S**2> : 1.0470
D( 10) --> S( 1) amplitude = 0.9218
S( 2) --> V( 4) amplitude = 0.2136 alpha
S( 2) --> V( 11) amplitude = 0.1731 alpha
Excited state 14: excitation energy (eV) = 3.1125
Total energy for state 14: -153.20072594 au
<S**2> : 1.0130
S( 2) --> V( 7) amplitude = 0.9946 alpha
Excited state 15: excitation energy (eV) = 3.2634
Total energy for state 15: -153.19518338 au
<S**2> : 1.0319
D( 11) --> S( 1) amplitude = 0.9758
Excited state 16: excitation energy (eV) = 3.8387
Total energy for state 16: -153.17404020 au
<S**2> : 1.9565
D( 10) --> S( 1) amplitude = 0.2071
D( 13) --> S( 2) amplitude = -0.6196
S( 1) --> V( 5) amplitude = 0.7069 alpha
S( 1) --> V( 19) amplitude = 0.1904 alpha
Excited state 17: excitation energy (eV) = 4.1529
Total energy for state 17: -153.16249438 au
<S**2> : 1.0117
S( 2) --> V( 8) amplitude = 0.9822 alpha
Excited state 18: excitation energy (eV) = 5.0065
Total energy for state 18: -153.13112358 au
<S**2> : 1.0151
S( 2) --> V( 9) amplitude = 0.9897 alpha
Excited state 19: excitation energy (eV) = 5.5590
Total energy for state 19: -153.11081920 au
<S**2> : 1.0160
S( 2) --> V( 10) amplitude = 0.9964 alpha
Excited state 20: excitation energy (eV) = 6.4399
Total energy for state 20: -153.07844714 au
<S**2> : 1.0219
D( 9) --> S( 1) amplitude = -0.1691
D( 10) --> S( 1) amplitude = -0.1973
S( 2) --> V( 11) amplitude = 0.9396 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 104.52s
System time 0.00s
Wall time 111.52s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.299 -11.298 -11.297 -11.297 -1.246 -0.965 -0.915 -0.763
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.760 -0.623 -0.613 -0.545 -0.531 -0.322 -0.044
3 Ag 4 Ag 3 B3u 3 B2u 1 B1u 1 B2g 4 B3u
-- Virtual --
0.035 0.130 0.153 0.161 0.203 0.205 0.274 0.282
1 B3g 5 Ag 3 B1g 4 B2u 5 B3u 1 Au 6 Ag 5 B2u
0.327 0.352 0.366 0.412 0.436 0.460 0.470 0.475
7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 8 Ag 2 B3g
0.481 0.516 0.558 0.561 0.581 0.593 0.594 0.660
6 B2u 7 B3u 9 Ag 2 Au 8 B3u 6 B1g 7 B2u 8 B2u
0.669 0.677 0.777 0.795 0.846 0.858 0.883 0.908
7 B1g 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
1.010 1.024 1.046 1.067 1.092 1.143 1.146 1.155
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 4 B2g 10 B3u
1.173 1.197 1.237 1.257 1.276 1.318 1.349 1.374
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.425 1.454 1.472 1.485 1.489 1.493 1.497 1.576
4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u 13 B2u 12 B1g
1.636 1.717 1.776 1.777 1.831 1.835 1.917 2.018
5 Au 13 B1g 14 B3u 15 Ag 14 B1g 6 B1u 14 B2u 6 B2g
2.044 2.103 2.196 2.324 2.375 2.555 2.559 2.582
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.588 2.648 2.661 2.683 2.727 2.773 2.783 2.822
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.887 2.899 2.958 2.985 2.988 2.990 3.151 3.169
7 B3g 7 B2g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag
3.170 3.199 3.225 3.233 3.240 3.250 3.289 3.337
17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 9 B2g 20 B3u
3.348 3.360 3.394 3.415 3.426 3.430 3.441 3.463
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B3g 10 B2g
3.521 3.559 3.589 3.607 3.649 3.676 3.739 3.740
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 9 Au
3.746 3.755 3.810 3.836 3.845 3.867 3.877 3.882
11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.887 3.966 4.028 4.066 4.083 4.093 4.134 4.181
23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g 14 B1u 25 B3u
4.197 4.237 4.240 4.251 4.258 4.288 4.295 4.447
12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
4.460 4.463 4.575 4.618 4.642 4.713 4.715 4.736
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
4.857 4.983 4.986 4.990 5.088 5.116 5.138 5.153
14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u 28 B3u 30 Ag
5.185 5.210 5.277 5.330 5.360 5.398 5.404 5.494
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
5.515 5.585 5.984 6.006 6.014 6.047 6.381 6.505
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
6.623 6.640 7.100 7.282 7.963 8.017 8.100 8.545
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.682 8.750 8.823 9.831 10.017 11.906 15.224 20.243
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
30.617
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.287 -11.287 -11.285 -11.285 -1.175 -0.937 -0.824 -0.705
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.702 -0.578 -0.514 -0.513 -0.311
2 B1g 3 B3u 4 Ag 1 B1u 1 B2g
-- Virtual --
-0.134 0.054 0.160 0.172 0.172 0.180 0.215 0.265
3 B2u 1 B3g 5 Ag 4 B2u 4 B3u 3 B1g 1 Au 5 B3u
0.285 0.310 0.357 0.373 0.417 0.443 0.447 0.482
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.488 0.491 0.506 0.556 0.571 0.574 0.601 0.602
2 B3g 6 B2u 8 Ag 7 B3u 2 Au 9 Ag 8 B3u 6 B1g
0.614 0.690 0.693 0.714 0.788 0.807 0.863 0.878
7 B2u 3 B1u 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g
0.890 0.930 1.037 1.053 1.058 1.079 1.112 1.154
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.164 1.169 1.180 1.203 1.261 1.273 1.300 1.339
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.368 1.386 1.433 1.476 1.487 1.491 1.505 1.508
10 B1g 12 B2u 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u
1.511 1.593 1.645 1.727 1.790 1.792 1.841 1.846
13 B2u 12 B1g 5 Au 13 B1g 14 B3u 15 Ag 6 B1u 14 B1g
1.938 2.024 2.055 2.108 2.214 2.342 2.384 2.569
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.591 2.595 2.597 2.653 2.667 2.705 2.755 2.782
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.794 2.841 2.902 2.915 2.986 2.998 3.000 3.001
17 B3u 17 B2u 7 B2g 7 B3g 18 B2u 16 B1g 20 Ag 18 B3u
3.164 3.184 3.189 3.221 3.233 3.251 3.255 3.264
19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.308 3.342 3.356 3.370 3.414 3.431 3.440 3.450
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.459 3.470 3.533 3.572 3.596 3.619 3.665 3.690
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.748 3.760 3.761 3.775 3.815 3.846 3.857 3.876
9 Au 11 B2g 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
3.885 3.894 3.902 3.976 4.038 4.071 4.101 4.106
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g
4.142 4.192 4.202 4.248 4.249 4.264 4.267 4.294
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g
4.302 4.458 4.470 4.473 4.590 4.625 4.652 4.724
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.733 4.745 4.863 4.991 4.992 4.998 5.096 5.127
27 B3u 25 B1g 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u
5.145 5.161 5.201 5.218 5.284 5.341 5.367 5.401
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
5.413 5.505 5.525 5.597 5.996 6.013 6.027 6.057
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
6.386 6.515 6.635 6.647 7.108 7.293 7.971 8.026
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
8.109 8.553 8.687 8.758 8.832 9.840 10.022 11.910
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
15.230 20.248 30.623
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.137594 0.275226
2 C -0.137594 0.275226
3 C -0.137594 0.275226
4 C -0.137594 0.275226
5 H 0.137594 0.224774
6 H 0.137594 0.224774
7 H 0.137594 0.224774
8 H 0.137594 0.224774
--------------------------------------------------------
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 -33.0620 XY 0.0000 YY -21.0267
XZ -0.0000 YZ 0.0000 ZZ -28.2035
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 -245.7846 XXXY 0.0000 XXYY -49.1181
XYYY 0.0000 YYYY -122.7122 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -44.2362 XYZZ 0.0000 YYZZ -27.8600
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9493
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\44(3)\emonino\TueJan516:11:312021TueJan516:11:312021\0\\#,HF,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\\HF=-153.315109\\@
Total job time: 155.09s(wall), 147.35s(cpu)
Tue Jan 5 16:11:31 2021
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