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2021-01-25 17:35:21 +01:00
Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/
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 16:02:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem30144//
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 -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -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 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 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 -153.1263261335 8.91e-04
2 -153.5452156012 5.32e-04
3 -152.6417330622 1.65e-03
4 -153.5830367118 3.22e-04
5 -153.6071388724 8.57e-05
6 -153.6085508821 2.05e-05
7 -153.6087831473 1.18e-05
8 -153.6089051396 7.73e-06
9 -153.6091467025 7.15e-06
10 -153.6093710352 4.32e-06
11 -153.6093748332 1.04e-06
12 -153.6093755735 5.06e-07
13 -153.6093745503 8.19e-08
14 -153.6093633733 5.38e-08
15 -153.6093646240 4.90e-08
16 -153.6093759635 5.83e-09
17 -153.6093744945 1.05e-08
18 -153.6093763595 1.94e-09
19 -153.6093766246 1.09e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 379.13s wall 379.00s
<S^2> = 2.186755313
SCF energy in the final basis set = -153.6093766246
Total energy in the final basis set = -153.6093766246
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) = 0.8664
Total energy for state 1: -153.57753874 au
<S**2> : 2.1284
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 0.8832
Total energy for state 2: -153.57691930 au
<S**2> : 1.1552
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.0115
Total energy for state 3: -153.57220622 au
<S**2> : 1.1655
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.0283
Total energy for state 4: -153.57158678 au
<S**2> : 0.1924
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 1.3724
Total energy for state 5: -153.55894301 au
<S**2> : 1.1536
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 1.3974
Total energy for state 6: -153.55802252 au
<S**2> : 1.1655
D( 13) --> S( 1) amplitude = 1.0000
Excited state 7: excitation energy (eV) = 1.4143
Total energy for state 7: -153.55740308 au
<S**2> : 1.1868
D( 13) --> S( 2) amplitude = 1.0000
Excited state 8: excitation energy (eV) = 1.4247
Total energy for state 8: -153.55702032 au
<S**2> : 2.1645
D( 12) --> S( 1) amplitude = 1.0000
Excited state 9: excitation energy (eV) = 1.4415
Total energy for state 9: -153.55640088 au
<S**2> : 1.1914
D( 12) --> S( 2) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 1.4479
Total energy for state 10: -153.55616547 au
<S**2> : 2.1118
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 1.5175
Total energy for state 11: -153.55361049 au
<S**2> : 1.1868
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 1.5222
Total energy for state 12: -153.55343618 au
<S**2> : 2.1073
D( 11) --> S( 1) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 1.5391
Total energy for state 13: -153.55281674 au
<S**2> : 1.1342
D( 11) --> S( 2) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 1.5931
Total energy for state 14: -153.55083295 au
<S**2> : 1.1489
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 1.7810
Total energy for state 15: -153.54392583 au
<S**2> : 2.1496
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 1.9034
Total energy for state 16: -153.53942679 au
<S**2> : 0.1907
D( 13) --> V( 1) amplitude = 1.0000
Excited state 17: excitation energy (eV) = 1.9261
Total energy for state 17: -153.53859331 au
<S**2> : 1.1868
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 1.9307
Total energy for state 18: -153.53842459 au
<S**2> : 1.1898
D( 12) --> V( 1) amplitude = 1.0000
Excited state 19: excitation energy (eV) = 1.9790
Total energy for state 19: -153.53664925 au
<S**2> : 1.1489
D( 13) --> V( 2) amplitude = 1.0000
Excited state 20: excitation energy (eV) = 2.0045
Total energy for state 20: -153.53571341 au
<S**2> : 2.1386
D( 10) --> S( 1) amplitude = 1.0000
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.88s
System time 0.00s
Wall time 2.23s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
-0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231
3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g
-- Virtual --
-0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111
1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
-0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043
5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g
0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092
2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag
0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147
8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g
0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200
10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u
0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229
3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u
0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298
13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u
0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366
5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u
0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465
14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u
0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514
18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag
0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558
18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u
0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615
17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag
0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g
0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698
10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g
0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757
24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g
0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u
0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906
25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u
0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g
1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127
26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u
1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279
30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u
1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407
14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u
1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466
32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au
1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611
32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag
1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730
17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u
1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g
1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832
36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u
1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899
39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g
1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979
38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042
39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g
2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091
24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u
2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142
23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u
2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199
24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag
2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268
44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642
29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g
2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag
2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234
53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592
58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u
5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659
60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u
5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742
60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u
5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850
35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973
61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u
5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u
6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151
38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g
6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265
65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u
6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282
68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g
6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag
6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443
69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u
6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854
72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u
7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.274
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
-0.286 -0.273 -0.259 -0.243 -0.239
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140
4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g
-0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032
5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078
7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143
8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g
0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192
3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215
11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g
0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u
0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335
6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u
0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450
6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g
0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509
18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u
0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554
6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag
0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611
7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au
0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693
20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag
0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880
22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u
0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120
25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u
1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395
15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446
16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag
1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag
1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708
35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au
1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u
1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823
37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u
1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894
38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g
1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980
22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039
39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g
2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080
24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag
2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u
2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252
47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g
2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320
45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u
2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388
26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u
2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g
2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609
28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au
2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970
52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag
2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117
52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u
3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590
32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u
5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683
58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u
5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737
33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u
5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843
34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au
5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979
61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g
5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066
37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116
37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g
6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160
66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u
6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234
65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u
6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262
41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g
6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335
68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u
6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399
69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833
71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.031 20.180 20.291
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.004589 0.710971
2 C 0.004589 0.710971
3 C 0.004589 0.710971
4 C 0.004589 0.710971
5 H -0.004589 -0.210971
6 H -0.004589 -0.210971
7 H -0.004589 -0.210971
8 H -0.004589 -0.210971
--------------------------------------------------------
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 -33.4380 XY 0.0000 YY -32.8251
XZ -0.0000 YZ -0.0000 ZZ -30.1991
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 -696.2983 XXXY 0.0000 XXYY -206.9608
XYYY 0.0000 YYYY -553.8403 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5748
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2416:08:492021SunJan2416:08:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 384.61s(wall), 383.60s(cpu)
Sun Jan 24 16:08:49 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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