590 lines
29 KiB
Plaintext
590 lines
29 KiB
Plaintext
|
|
Running Job 1 of 1 AVTZ/CBD_sf_td_m06_2x_avtz.inp
|
|
qchem AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/
|
|
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 Mon Feb 1 10:03:07 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem16751//
|
|
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-M06-2X
|
|
$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 = M06-2X
|
|
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: 0.5400 Hartree-Fock + 1.0000 M06-2X
|
|
Correlation: 1.0000 M06-2X
|
|
Using SG-3 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 -155.7339796787 1.22e-02
|
|
2 -154.5650556618 1.06e-03
|
|
3 -154.5807382302 8.66e-04
|
|
4 -154.6094591823 8.30e-05
|
|
5 -154.6097814106 1.41e-05
|
|
6 -154.6097923453 3.87e-06
|
|
7 -154.6097935902 9.02e-07
|
|
8 -154.6097937599 2.09e-07
|
|
9 -154.6097937381 3.35e-08
|
|
10 -154.6097937264 4.47e-09
|
|
11 -154.6097937712 4.86e-09
|
|
12 -154.6097937060 1.30e-09
|
|
13 -154.6097937379 1.76e-09
|
|
14 -154.6097938036 4.05e-09
|
|
15 -154.6097937511 2.48e-09
|
|
16 -154.6097937510 1.30e-09
|
|
17 -154.6097937241 1.70e-09
|
|
18 -154.6097937131 1.61e-09
|
|
19 -154.6097937285 1.65e-09
|
|
20 -154.6097937147 1.33e-09
|
|
21 -154.6097937398 1.70e-09
|
|
22 -154.6097937027 1.44e-09
|
|
23 -154.6097937612 1.84e-09
|
|
24 -154.6097937773 4.60e-09
|
|
25 -154.6097937600 2.68e-09
|
|
26 -154.6097936919 2.53e-09
|
|
27 -154.6097936802 2.14e-09
|
|
28 -154.6097937262 2.09e-09
|
|
29 -154.6097937218 7.85e-10 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 582.01s wall 582.00s
|
|
<S^2> = 2.005294811
|
|
SCF energy in the final basis set = -154.6097937218
|
|
Total energy in the final basis set = -154.6097937218
|
|
|
|
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 0.008223 0.000790
|
|
2 0 20 0.002224 0.000488
|
|
3 0 20 0.001370 0.000538
|
|
4 1 19 0.001266 0.000583
|
|
5 8 12 0.001756 0.000676
|
|
6 11 9 0.000399 0.000164
|
|
7 13 7 0.000092 0.000038
|
|
8 17 3 0.000020 0.000008
|
|
9 19 1 0.000009 0.000002
|
|
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) = -1.8515
|
|
Total energy for state 1: -154.67783353 au
|
|
<S**2> : 0.0288
|
|
S( 1) --> S( 2) amplitude = 0.1683 alpha
|
|
S( 2) --> S( 1) amplitude = 0.9690 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = -0.3898
|
|
Total energy for state 2: -154.62411990 au
|
|
<S**2> : 2.0140
|
|
S( 1) --> S( 1) amplitude = 0.6962 alpha
|
|
S( 2) --> S( 2) amplitude = 0.6832 alpha
|
|
S( 2) --> V( 12) amplitude = -0.1707 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 0.9194
|
|
Total energy for state 3: -154.57600515 au
|
|
<S**2> : 0.0174
|
|
S( 1) --> S( 1) amplitude = 0.7015 alpha
|
|
S( 2) --> S( 2) amplitude = -0.6958 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 2.5055
|
|
Total energy for state 4: -154.51771856 au
|
|
<S**2> : 0.0396
|
|
S( 1) --> S( 2) amplitude = 0.9455 alpha
|
|
S( 1) --> V( 12) amplitude = -0.2118 alpha
|
|
S( 2) --> S( 1) amplitude = -0.1979 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 3.1664
|
|
Total energy for state 5: -154.49343094 au
|
|
<S**2> : 1.0074
|
|
S( 2) --> V( 1) amplitude = 0.9555 alpha
|
|
S( 2) --> V( 7) amplitude = -0.1735 alpha
|
|
S( 2) --> V( 14) amplitude = -0.1983 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 3.4204
|
|
Total energy for state 6: -154.48409567 au
|
|
<S**2> : 1.0153
|
|
D( 13) --> S( 1) amplitude = -0.7941
|
|
S( 2) --> V( 2) amplitude = 0.5090 alpha
|
|
S( 2) --> V( 8) amplitude = -0.2197 alpha
|
|
S( 2) --> V( 20) amplitude = -0.1733 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 3.5645
|
|
Total energy for state 7: -154.47880094 au
|
|
<S**2> : 1.0100
|
|
D( 13) --> S( 1) amplitude = 0.5713
|
|
S( 2) --> V( 2) amplitude = 0.7616 alpha
|
|
S( 2) --> V( 8) amplitude = -0.2363 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 3.7021
|
|
Total energy for state 8: -154.47374483 au
|
|
<S**2> : 1.0085
|
|
S( 2) --> V( 3) amplitude = 0.9453 alpha
|
|
S( 2) --> V( 9) amplitude = 0.2840 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 3.8128
|
|
Total energy for state 9: -154.46967448 au
|
|
<S**2> : 1.0076
|
|
D( 12) --> S( 1) amplitude = 0.5914
|
|
S( 2) --> V( 11) amplitude = 0.5667 alpha
|
|
S( 2) --> V( 21) amplitude = -0.5305 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 3.9367
|
|
Total energy for state 10: -154.46512309 au
|
|
<S**2> : 1.0068
|
|
S( 2) --> V( 5) amplitude = 0.9918 alpha
|
|
|
|
Excited state 11: excitation energy (eV) = 4.3530
|
|
Total energy for state 11: -154.44982336 au
|
|
<S**2> : 1.0072
|
|
S( 2) --> V( 1) amplitude = 0.1927 alpha
|
|
S( 2) --> V( 6) amplitude = 0.4266 alpha
|
|
S( 2) --> V( 7) amplitude = 0.8543 alpha
|
|
S( 2) --> V( 22) amplitude = 0.1751 alpha
|
|
|
|
Excited state 12: excitation energy (eV) = 4.4436
|
|
Total energy for state 12: -154.44649385 au
|
|
<S**2> : 1.0086
|
|
S( 2) --> V( 4) amplitude = 0.9286 alpha
|
|
S( 2) --> V( 13) amplitude = 0.3195 alpha
|
|
|
|
Excited state 13: excitation energy (eV) = 4.7424
|
|
Total energy for state 13: -154.43551523 au
|
|
<S**2> : 1.0074
|
|
S( 2) --> V( 6) amplitude = 0.8874 alpha
|
|
S( 2) --> V( 7) amplitude = -0.4398 alpha
|
|
|
|
Excited state 14: excitation energy (eV) = 4.9618
|
|
Total energy for state 14: -154.42744936 au
|
|
<S**2> : 1.0094
|
|
S( 2) --> V( 2) amplitude = 0.3552 alpha
|
|
S( 2) --> V( 8) amplitude = 0.7332 alpha
|
|
S( 2) --> V( 15) amplitude = -0.1732 alpha
|
|
S( 2) --> V( 20) amplitude = 0.5071 alpha
|
|
|
|
Excited state 15: excitation energy (eV) = 5.2093
|
|
Total energy for state 15: -154.41835566 au
|
|
<S**2> : 1.0025
|
|
S( 2) --> V( 10) amplitude = 0.9839 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 5.2565
|
|
Total energy for state 16: -154.41662054 au
|
|
<S**2> : 1.0159
|
|
D( 10) --> S( 1) amplitude = -0.5022
|
|
D( 13) --> S( 2) amplitude = -0.8279
|
|
D( 13) --> V( 12) amplitude = 0.1905
|
|
|
|
Excited state 17: excitation energy (eV) = 5.3639
|
|
Total energy for state 17: -154.41267224 au
|
|
<S**2> : 1.0319
|
|
D( 11) --> S( 1) amplitude = -0.9617
|
|
|
|
Excited state 18: excitation energy (eV) = 5.4275
|
|
Total energy for state 18: -154.41033592 au
|
|
<S**2> : 1.0103
|
|
S( 1) --> V( 1) amplitude = 0.9334 alpha
|
|
S( 1) --> V( 7) amplitude = -0.1801 alpha
|
|
S( 1) --> V( 14) amplitude = -0.2005 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 5.4744
|
|
Total energy for state 19: -154.40861461 au
|
|
<S**2> : 1.0049
|
|
S( 2) --> S( 2) amplitude = 0.2128 alpha
|
|
S( 2) --> V( 12) amplitude = 0.9626 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 5.5529
|
|
Total energy for state 20: -154.40573004 au
|
|
<S**2> : 1.0075
|
|
S( 2) --> V( 3) amplitude = -0.2742 alpha
|
|
S( 2) --> V( 9) amplitude = 0.9132 alpha
|
|
S( 2) --> V( 16) amplitude = 0.1947 alpha
|
|
S( 2) --> V( 24) amplitude = 0.1624 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 607.17s
|
|
System time 0.00s
|
|
Wall time 613.06s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.563 -10.563 -10.562 -10.562 -0.993 -0.782 -0.706 -0.605
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.599 -0.469 -0.469 -0.462 -0.385 -0.277 -0.193
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
-0.002 0.006 0.008 0.025 0.058 0.058 0.068 0.069
|
|
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 1 Au 7 Ag
|
|
0.071 0.073 0.076 0.078 0.097 0.098 0.099 0.105
|
|
5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
|
0.114 0.127 0.154 0.167 0.183 0.185 0.216 0.216
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
|
|
0.226 0.239 0.251 0.258 0.268 0.271 0.273 0.280
|
|
3 B1u 10 Ag 7 B1g 9 B3u 11 Ag 9 B2u 3 B2g 3 B3g
|
|
0.286 0.293 0.305 0.318 0.341 0.342 0.348 0.354
|
|
8 B1g 4 B1u 10 B3u 12 Ag 3 Au 4 B3g 4 B2g 10 B2u
|
|
0.363 0.366 0.384 0.393 0.402 0.412 0.415 0.417
|
|
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag 12 B2u 5 B1u
|
|
0.426 0.437 0.438 0.441 0.454 0.500 0.503 0.509
|
|
10 B1g 13 B3u 13 B2u 4 Au 6 B1u 5 B2g 11 B1g 5 Au
|
|
0.516 0.518 0.558 0.572 0.597 0.624 0.627 0.655
|
|
12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 15 B2u
|
|
0.657 0.658 0.664 0.674 0.703 0.712 0.739 0.774
|
|
6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.774 0.777 0.792 0.826 0.831 0.838 0.839 0.841
|
|
15 B1g 16 B2u 8 B1u 17 B3u 18 Ag 7 B3g 7 B2g 17 B2u
|
|
0.844 0.855 0.891 0.901 0.909 0.926 0.946 0.948
|
|
16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u
|
|
0.957 0.986 0.988 0.996 1.011 1.015 1.038 1.048
|
|
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 18 B1g
|
|
1.057 1.069 1.074 1.092 1.100 1.124 1.133 1.139
|
|
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
|
1.144 1.170 1.204 1.213 1.240 1.263 1.269 1.285
|
|
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
|
|
1.299 1.317 1.336 1.378 1.399 1.399 1.406 1.426
|
|
9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u 10 Au 11 B3g
|
|
1.437 1.516 1.528 1.533 1.554 1.565 1.620 1.622
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.632 1.643 1.664 1.691 1.701 1.703 1.738 1.755
|
|
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
|
1.773 1.785 1.803 1.803 1.833 1.867 1.896 1.898
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
|
1.921 1.962 1.971 2.027 2.046 2.055 2.127 2.146
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.158 2.185 2.217 2.226 2.366 2.472 2.479 2.600
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.679 2.698 2.745 2.775 2.817 2.824 2.868 2.876
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 17 B1u 15 B3g
|
|
2.904 2.912 2.948 2.969 3.014 3.014 3.022 3.102
|
|
33 Ag 31 B3u 15 Au 18 B1u 32 B3u 31 B2u 34 Ag 16 B2g
|
|
3.147 3.177 3.179 3.188 3.224 3.229 3.233 3.236
|
|
32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.280 3.306 3.311 3.361 3.420 3.428 3.444 3.452
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B2u 18 B3g
|
|
3.453 3.503 3.530 3.535 3.583 3.586 3.612 3.635
|
|
34 B3u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
|
3.690 3.697 3.709 3.718 3.725 3.745 3.812 3.827
|
|
36 B3u 19 B3g 39 Ag 36 B2u 20 B2g 34 B1g 37 B3u 20 B3g
|
|
3.842 3.858 3.861 3.910 3.939 3.943 4.001 4.006
|
|
40 Ag 38 B3u 35 B1g 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
|
4.086 4.115 4.184 4.205 4.229 4.231 4.232 4.269
|
|
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
|
4.306 4.402 4.473 4.487 4.538 4.631 4.647 4.659
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 39 B1g
|
|
4.660 4.690 4.742 4.753 4.757 4.846 4.985 5.071
|
|
22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.072 5.116 5.244 5.251 5.296 5.299 5.395 5.553
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.629 5.656 5.741 5.918 5.950 6.245 6.438 6.467
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.146 14.093 16.281 16.705 16.738
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.560 -10.560 -10.559 -10.559 -0.970 -0.756 -0.682 -0.590
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.585 -0.459 -0.449 -0.382 -0.372
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.078 -0.015 0.005 0.014 0.019 0.035 0.044 0.060
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.066 0.076 0.079 0.080 0.096 0.097 0.099 0.101
|
|
7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 8 Ag
|
|
0.105 0.109 0.141 0.148 0.160 0.170 0.171 0.193
|
|
6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
|
0.212 0.221 0.225 0.240 0.242 0.252 0.261 0.266
|
|
3 B1u 8 B2u 6 B1g 7 B1g 10 Ag 4 B1u 11 Ag 3 B2g
|
|
0.268 0.273 0.280 0.293 0.299 0.310 0.317 0.321
|
|
9 B3u 3 B3g 9 B2u 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag
|
|
0.339 0.350 0.360 0.362 0.387 0.393 0.397 0.400
|
|
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 4 Au 9 B1g 11 B2u
|
|
0.402 0.404 0.421 0.424 0.430 0.439 0.451 0.452
|
|
5 B1u 14 Ag 12 B2u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u
|
|
0.473 0.477 0.488 0.513 0.542 0.544 0.577 0.609
|
|
5 B2g 11 B1g 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag
|
|
0.616 0.625 0.626 0.626 0.638 0.643 0.684 0.708
|
|
14 B2u 15 B2u 6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u
|
|
0.731 0.762 0.778 0.781 0.781 0.808 0.810 0.815
|
|
6 Au 7 B1u 8 B1u 15 B1g 16 B2u 17 B3u 7 B3g 7 B2g
|
|
0.823 0.825 0.848 0.854 0.885 0.886 0.896 0.908
|
|
17 B2u 18 Ag 19 Ag 16 B1g 8 B2g 20 Ag 8 B3g 9 B1u
|
|
0.919 0.921 0.928 0.975 0.979 0.981 0.989 0.994
|
|
18 B2u 18 B3u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au
|
|
1.021 1.039 1.050 1.056 1.065 1.096 1.105 1.110
|
|
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 10 B3g
|
|
1.119 1.123 1.124 1.141 1.192 1.193 1.237 1.239
|
|
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag
|
|
1.250 1.282 1.290 1.315 1.328 1.373 1.378 1.399
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
|
|
1.400 1.430 1.437 1.496 1.521 1.523 1.550 1.554
|
|
12 B1u 11 B3g 11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u
|
|
1.595 1.617 1.620 1.624 1.666 1.668 1.683 1.710
|
|
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.741 1.766 1.776 1.781 1.792 1.806 1.839 1.858
|
|
24 B1g 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 28 Ag 27 B3u
|
|
1.873 1.885 1.904 1.950 1.975 2.020 2.031 2.056
|
|
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
|
2.119 2.153 2.153 2.176 2.200 2.231 2.394 2.498
|
|
13 Au 14 Au 29 B2u 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.504 2.586 2.685 2.720 2.747 2.805 2.826 2.871
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
2.913 2.914 2.930 2.931 2.985 3.019 3.021 3.024
|
|
15 B3g 33 Ag 17 B1u 31 B3u 15 Au 31 B2u 18 B1u 32 B3u
|
|
3.029 3.159 3.160 3.211 3.216 3.222 3.231 3.256
|
|
34 Ag 16 B2g 32 B2u 35 Ag 31 B1g 19 B1u 16 B3g 36 Ag
|
|
3.263 3.269 3.318 3.345 3.349 3.383 3.436 3.451
|
|
17 B3g 33 B3u 33 B2u 20 B1u 17 B2g 18 B2g 37 Ag 32 B1g
|
|
3.451 3.459 3.473 3.522 3.558 3.571 3.584 3.592
|
|
34 B2u 34 B3u 18 B3g 19 B2g 35 B3u 33 B1g 38 Ag 16 Au
|
|
3.631 3.655 3.705 3.725 3.732 3.741 3.755 3.786
|
|
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
|
3.834 3.861 3.862 3.863 3.864 3.939 3.965 3.997
|
|
37 B3u 35 B1g 20 B3g 40 Ag 38 B3u 37 B2u 21 B1u 18 Au
|
|
4.013 4.037 4.117 4.136 4.202 4.220 4.256 4.262
|
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
|
4.287 4.288 4.334 4.423 4.478 4.542 4.546 4.639
|
|
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.654 4.679 4.684 4.737 4.750 4.767 4.812 4.880
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.013 5.100 5.126 5.167 5.287 5.298 5.333 5.348
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.433 5.594 5.684 5.688 5.806 5.972 6.000 6.290
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.475 6.516 7.182 14.096 16.285 16.717 16.750
|
|
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 -0.477926 0.472962
|
|
2 C -0.477926 0.472962
|
|
3 C -0.477926 0.472962
|
|
4 C -0.477926 0.472962
|
|
5 H 0.477926 0.027038
|
|
6 H 0.477926 0.027038
|
|
7 H 0.477926 0.027038
|
|
8 H 0.477926 0.027038
|
|
--------------------------------------------------------
|
|
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 -20.8593 XY 0.0000 YY -22.7609
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.5481
|
|
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 -135.3020 XXXY 0.0000 XXYY -32.8368
|
|
XYYY 0.0000 YYYY -117.6906 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.9504 XYZZ 0.0000 YYZZ -30.2829
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7389
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:23:032021MonFeb110:23:032021\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: 1196.10s(wall), 1189.70s(cpu)
|
|
Mon Feb 1 10:23:03 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|