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results SF-TDDFT
2021-03-02 16:40:19 +01:00
Running Job 1 of 1 CBD_sf_td_B2PLYP_avdz.inp
B2PLYP
2021-03-03 08:36:07 +01:00
qchem CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/
results SF-TDDFT
2021-03-02 16:40:19 +01:00
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/
B2PLYP
2021-03-03 08:36:07 +01:00
Q-Chem begins on Wed Mar 3 08:28:49 2021
results SF-TDDFT
2021-03-02 16:40:19 +01:00
Host:
0
B2PLYP
2021-03-03 08:36:07 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem47730//
results SF-TDDFT
2021-03-02 16:40:19 +01:00
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-B2PLYP
$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 = B2PLYP
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
B2PLYP
2021-03-03 08:36:07 +01:00
AO2MO_DISK = 1000
results SF-TDDFT
2021-03-02 16:40:19 +01:00
$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-pVDZ
There are 56 shells and 128 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 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-05
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: 0.5300 Hartree-Fock + 0.4700 B88
Correlation: 0.7300 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 -155.4214770981 2.64e-02
2 -154.2685030934 1.90e-03
3 -154.2885084929 1.34e-03
4 -154.3047385604 1.84e-04
5 -154.3051066064 2.23e-05
6 -154.3051163278 9.05e-06
7 -154.3051185109 2.03e-06
8 -154.3051186221 3.33e-07
9 -154.3051186234 6.60e-08
10 -154.3051186227 1.21e-08
11 -154.3051186228 1.74e-09
12 -154.3051186245 3.27e-10 Convergence criterion met
---------------------------------------
B2PLYP
2021-03-03 08:36:07 +01:00
SCF time: CPU 10.83s wall 11.00s
results SF-TDDFT
2021-03-02 16:40:19 +01:00
<S^2> = 2.009100425
SCF energy in the final basis set = -154.3051186245
Total energy in the final basis set = -154.3051186245
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 8 0.005369 0.001188
2 0 8 0.001133 0.000258
3 0 8 0.002412 0.002160
4 1 7 0.000307 0.000239
5 3 5 0.000097 0.000047
6 5 3 0.000514 0.000484
7 5 3 0.000126 0.000118
8 7 1 0.000021 0.000019
9 7 1 0.000005 0.000003
10 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9336
Total energy for state 1: -154.33942962 au
<S**2> : 0.0309
S( 1) --> S( 2) amplitude = 0.1550 alpha
S( 2) --> S( 1) amplitude = 0.9715 alpha
Excited state 2: excitation energy (eV) = 0.5977
Total energy for state 2: -154.28315379 au
<S**2> : 2.0187
S( 1) --> S( 1) amplitude = 0.6744 alpha
S( 2) --> S( 2) amplitude = 0.7013 alpha
S( 2) --> V( 14) amplitude = -0.1910 alpha
Excited state 3: excitation energy (eV) = 1.8544
Total energy for state 3: -154.23696986 au
<S**2> : 0.0271
S( 1) --> S( 1) amplitude = 0.7214 alpha
S( 2) --> S( 2) amplitude = -0.6745 alpha
Excited state 4: excitation energy (eV) = 3.5218
Total energy for state 4: -154.17569565 au
<S**2> : 0.0443
S( 1) --> S( 2) amplitude = 0.9459 alpha
S( 1) --> V( 14) amplitude = -0.2314 alpha
S( 2) --> S( 1) amplitude = -0.1846 alpha
Excited state 5: excitation energy (eV) = 3.5730
Total energy for state 5: -154.17381239 au
<S**2> : 1.0108
S( 2) --> V( 1) amplitude = 0.9787 alpha
S( 2) --> V( 16) amplitude = 0.1889 alpha
Excited state 6: excitation energy (eV) = 3.8891
Total energy for state 6: -154.16219743 au
<S**2> : 1.0112
S( 2) --> V( 2) amplitude = 0.9328 alpha
S( 2) --> V( 7) amplitude = -0.2924 alpha
Excited state 7: excitation energy (eV) = 4.0011
Total energy for state 7: -154.15808092 au
<S**2> : 1.0114
S( 2) --> V( 3) amplitude = 0.9642 alpha
S( 2) --> V( 9) amplitude = -0.2229 alpha
Excited state 8: excitation energy (eV) = 4.4764
Total energy for state 8: -154.14061452 au
<S**2> : 1.0217
D( 13) --> S( 1) amplitude = 0.9700
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
B2PLYP
2021-03-03 08:36:07 +01:00
CPU time 20.99s
results SF-TDDFT
2021-03-02 16:40:19 +01:00
System time 0.00s
B2PLYP
2021-03-03 08:36:07 +01:00
Wall time 22.44s
results SF-TDDFT
2021-03-02 16:40:19 +01:00
Algorithm is semi-direct
B2PLYP
2021-03-03 08:36:07 +01:00
Memory given = 190 MB Disk given = 1000 MB
MP2 correlation energy = -0.6580546349 au
Total ground state energy = -154.9631732594 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -1.1303 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
0.0000 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303
0.0000 3.9170 3.9837 1.5986 2.7527 4.4502 4.7193 6.1776
by state number 2 -1.1303
by state number 3 -1.1303
by state number 4 -1.1303
by state number 5 -1.1303
by state number 6 -1.1303
by state number 7 -1.1303
by state number 8 -1.1303
CIS(D) excitation energy for state 2 = 3.9073 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 10.91 0.02 0.00 0.00 0.13 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.2138 0.0000 3.8945 1.4790 2.6630 3.9073 3.9073 3.9073
3.9073 0.0000 3.9879 3.9073 3.9073 4.3925 4.6910 6.1761
by state number 1 3.9073
by state number 3 3.8945
by state number 4 3.9073
by state number 5 3.9073
by state number 6 3.9073
by state number 7 3.9073
by state number 8 3.9073
CIS(D) excitation energy for state 3 = 3.9681 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 10.72 0.00 0.01 0.01 0.08 0.00 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.2876 3.8865 0.0000 1.3735 2.5847 3.9681 3.9681 3.9681
3.9681 3.9808 0.0000 3.9681 3.9681 4.3429 4.6667 6.1747
by state number 1 3.9681
by state number 2 3.9808
by state number 4 3.9681
by state number 5 3.9681
by state number 6 3.9681
by state number 7 3.9681
by state number 8 3.9681
CIS(D) excitation energy for state 4 = 1.2218 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.01 0.02 0.01 0.00 0.09 0.08 0.00 0.10
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.3939 1.2218 1.2218 0.0000 1.2218 1.2218 1.2218 1.2218
1.2218 3.8884 3.9586 0.0000 2.4736 4.2736 4.6329 6.1728
by state number 1 1.2218
by state number 2 1.2218
by state number 3 1.2218
by state number 5 1.2218
by state number 6 1.2218
by state number 7 1.2218
by state number 8 1.2218
CIS(D) excitation energy for state 5 = 2.4700 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.06 0.00 0.07 0.01 0.07
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.3973 2.4700 2.4700 1.2169 0.0000 2.4700 2.4700 2.4700
2.4700 3.8881 3.9583 2.4700 0.0000 4.2714 4.6318 6.1727
by state number 1 2.4700
by state number 2 2.4700
by state number 3 2.4700
by state number 4 2.4700
by state number 6 2.4700
by state number 7 2.4700
by state number 8 2.4700
CIS(D) excitation energy for state 6 = 4.2577 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.07 0.08 0.08 0.00 0.04 0.02
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4187 3.8860 3.9565 1.1864 2.4479 0.0000 4.2577 4.2577
4.2577 4.2577 4.2577 4.2578 4.2578 0.0000 4.6252 6.1723
by state number 1 4.2577
by state number 2 4.2577
by state number 3 4.2577
by state number 4 4.2578
by state number 5 4.2578
by state number 7 4.2577
by state number 8 4.2577
CIS(D) excitation energy for state 7 = 4.6228 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.15 0.00 0.00 0.00 0.04 0.00 0.18
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4264 3.8853 3.9558 1.1755 2.4400 4.2529 0.0000 4.6227
4.6228 4.6228 4.6228 4.6228 4.6228 4.6228 0.0000 6.1722
by state number 1 4.6228
by state number 2 4.6228
by state number 3 4.6228
by state number 4 4.6228
by state number 5 4.6228
by state number 6 4.6228
by state number 8 4.6227
CIS(D) excitation energy for state 8 = 6.1715 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.01 0.04 0.09 0.07 0.02 0.20 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4596 3.8822 3.9531 1.1281 2.4059 4.2319 4.6126 0.0000
6.1715 6.1715 6.1715 6.1716 6.1715 6.1715 6.1716 0.0000
by state number 1 6.1715
by state number 2 6.1715
by state number 3 6.1715
by state number 4 6.1716
by state number 5 6.1715
by state number 6 6.1715
by state number 7 6.1716
---------------------------------------------------
------------------------------------------------------------------------------
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Grand Totals 0.1935E+03 0.4920E-03 0.2321E+03
------------------------------------------------------------------------------
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.650 -10.650 -10.649 -10.649 -1.015 -0.801 -0.719 -0.607
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.473 -0.466 -0.465 -0.385 -0.278 -0.190
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.017 0.025 0.027 0.044 0.078 0.080 0.093 0.099
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.102 0.106 0.110 0.117 0.126 0.136 0.138 0.140
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.165 0.173 0.205 0.208 0.226 0.249 0.285 0.289
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.302 0.318 0.340 0.351 0.357 0.360 0.385 0.391
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g
0.399 0.399 0.436 0.448 0.465 0.508 0.510 0.510
4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 11 B3u 9 B1g
0.529 0.537 0.539 0.554 0.561 0.593 0.608 0.609
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.643 0.650 0.671 0.675 0.694 0.740 0.754 0.763
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.774 0.792 0.862 0.882 0.921 0.931 0.944 0.980
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
1.002 1.039 1.055 1.161 1.183 1.222 1.251 1.289
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.342 1.368 1.380 1.439 1.459 1.476 1.509 1.537
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.561 1.583 1.615 1.651 1.671 1.677 1.698 1.746
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.767 1.809 1.875 1.962 1.974 2.012 2.037 2.068
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.078 2.099 2.182 2.206 2.308 2.453 2.524 2.548
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.556 2.560 2.569 2.708 2.822 3.277 3.386 3.452
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.229
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.641 -10.641 -10.640 -10.640 -0.983 -0.763 -0.687 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.587 -0.465 -0.451 -0.375 -0.352
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.047 0.016 0.017 0.026 0.027 0.044 0.085 0.092
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.101 0.104 0.107 0.120 0.122 0.129 0.136 0.137
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 6 B3u 2 B3g
0.138 0.141 0.171 0.210 0.219 0.224 0.230 0.251
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.294 0.298 0.307 0.325 0.343 0.355 0.357 0.362
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.393 0.398 0.407 0.422 0.442 0.466 0.467 0.513
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u
0.513 0.519 0.540 0.554 0.555 0.561 0.570 0.611
11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
0.617 0.620 0.646 0.651 0.675 0.679 0.731 0.760
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
0.761 0.768 0.792 0.816 0.864 0.890 0.948 0.952
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
0.957 0.986 1.016 1.044 1.064 1.164 1.185 1.233
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.272 1.321 1.366 1.373 1.383 1.450 1.473 1.480
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.521 1.540 1.587 1.599 1.637 1.657 1.700 1.701
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.721 1.771 1.784 1.811 1.886 1.966 1.979 2.022
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.041 2.091 2.113 2.116 2.186 2.226 2.320 2.456
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.546 2.553 2.561 2.571 2.572 2.719 2.826 3.289
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.401 3.463 4.240
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.368280 0.565740
2 C 0.368280 0.565740
3 C 0.368280 0.565740
4 C 0.368280 0.565740
5 H -0.368280 -0.065740
6 H -0.368280 -0.065740
7 H -0.368280 -0.065740
8 H -0.368280 -0.065740
--------------------------------------------------------
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 -20.9812 XY 0.0000 YY -22.9017
XZ 0.0000 YZ 0.0000 ZZ -27.6242
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 -136.5302 XXXY 0.0000 XXYY -33.2716
XYYY -0.0000 YYYY -119.0931 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.0888 XYZZ -0.0000 YYZZ -30.5611
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.7054
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar308:33:152021WedMar308:33:152021\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: 265.93s(wall), 225.47s(cpu)
Wed Mar 3 08:33:15 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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