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results SF-TDDFT
2021-03-02 16:40:19 +01:00
Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp
SF-CIS(D) first basis
2021-03-10 10:56:58 +01:00
qchem CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/
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/
SF-CIS(D) first basis
2021-03-10 10:56:58 +01:00
Q-Chem begins on Wed Mar 3 10:34:54 2021
results SF-TDDFT
2021-03-02 16:40:19 +01:00
Host:
0
SF-CIS(D) first basis
2021-03-10 10:56:58 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem901//
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
$rem
JOBTYPE = sp
METHOD = B2PLYP
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
SF-CIS(D) first basis
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MEM_STATIC = 2000
B2PLYP
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AO2MO_DISK = 1000
results SF-TDDFT
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$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
SF-CIS(D) first basis
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Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
results SF-TDDFT
2021-03-02 16:40:19 +01:00
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: 0.5300 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 -155.4281645362 1.23e-02
2 -154.3043781371 9.46e-04
SF-CIS(D) first basis
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3 -154.3248601859 6.80e-04
4 -154.3430366722 9.61e-05
5 -154.3434629750 1.19e-05
6 -154.3434734681 4.59e-06
7 -154.3434759006 1.22e-06
8 -154.3434761102 2.25e-07
9 -154.3434760269 4.59e-08
10 -154.3434761168 9.27e-09
11 -154.3434760980 1.83e-09
12 -154.3434761265 1.73e-09
13 -154.3434761214 1.20e-09
14 -154.3434761400 1.32e-09
15 -154.3434760600 4.75e-09
16 -154.3434760729 4.54e-09
17 -154.3434760966 9.73e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 133.26s wall 133.00s
<S^2> = 2.009803844
SCF energy in the final basis set = -154.3434760966
Total energy in the final basis set = -154.3434760966
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 0.003544 0.000818
2 0 8 0.000764 0.000173
3 0 8 0.001632 0.001454
4 1 7 0.000212 0.000165
5 4 4 0.000066 0.000032
6 5 3 0.000346 0.000326
7 6 2 0.000109 0.000102
8 7 1 0.000020 0.000016
9 7 1 0.000006 0.000003
10 8 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9095
Total energy for state 1: -154.37689835 au
<S**2> : 0.0318
S( 1) --> V( 1) amplitude = 0.1533 alpha
S( 2) --> S( 1) amplitude = 0.9713 alpha
Excited state 2: excitation energy (eV) = 0.6151
Total energy for state 2: -154.32087199 au
<S**2> : 2.0200
S( 1) --> S( 1) amplitude = 0.6729 alpha
S( 2) --> V( 1) amplitude = 0.6972 alpha
S( 2) --> V( 13) amplitude = 0.2017 alpha
Excited state 3: excitation energy (eV) = 1.8664
Total energy for state 3: -154.27488851 au
<S**2> : 0.0284
S( 1) --> S( 1) amplitude = 0.7223 alpha
S( 2) --> V( 1) amplitude = -0.6694 alpha
Excited state 4: excitation energy (eV) = 3.5387
Total energy for state 4: -154.21343068 au
<S**2> : 0.0454
S( 1) --> V( 1) amplitude = 0.9393 alpha
S( 1) --> V( 13) amplitude = 0.2478 alpha
S( 2) --> S( 1) amplitude = -0.1845 alpha
Excited state 5: excitation energy (eV) = 3.5563
Total energy for state 5: -154.21278551 au
<S**2> : 1.0114
S( 2) --> S( 2) amplitude = 0.9689 alpha
S( 2) --> V( 14) amplitude = 0.2319 alpha
Excited state 6: excitation energy (eV) = 3.8773
Total energy for state 6: -154.20098792 au
<S**2> : 1.0118
S( 2) --> V( 2) amplitude = 0.9192 alpha
S( 2) --> V( 7) amplitude = 0.3292 alpha
Excited state 7: excitation energy (eV) = 3.9797
Total energy for state 7: -154.19722640 au
<S**2> : 1.0120
S( 2) --> V( 3) amplitude = 0.9511 alpha
S( 2) --> V( 9) amplitude = 0.2742 alpha
Excited state 8: excitation energy (eV) = 4.4768
Total energy for state 8: -154.17895558 au
<S**2> : 1.0226
D( 13) --> S( 1) amplitude = -0.9687
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 426.31s
System time 0.00s
Wall time 429.09s
Algorithm is semi-direct
Memory given = 1998 MB Disk given = 1000 MB
MP2 correlation energy = -0.8374278099 au
Total ground state energy = -155.1809039065 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -0.7665 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 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665
0.0000 15.1754 2.9282 2.8265 3.9551 4.8416 5.6912 8.3317
by state number 2 -0.7665
by state number 3 -0.7665
by state number 4 -0.7665
by state number 5 -0.7665
by state number 6 -0.7665
by state number 7 -0.7665
by state number 8 -0.7665
CIS(D) excitation energy for state 2 = 15.1627 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-0.8523 0.0000 2.9162 2.7783 3.9197 4.8149 5.6716 8.3138
15.1627 0.0000 15.1627 15.1627 15.1627 15.1627 15.1627 15.1627
by state number 1 15.1627
by state number 3 15.1627
by state number 4 15.1627
by state number 5 15.1627
by state number 6 15.1627
by state number 7 15.1627
by state number 8 15.1627
CIS(D) excitation energy for state 3 = 2.9063 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.05 0.00 0.00 0.03 0.01 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-0.9284 2.9063 0.0000 2.7374 2.9063 2.9063 2.9063 2.9063
2.9063 15.1523 0.0000 2.9063 3.8898 4.7924 5.6551 8.2988
by state number 1 2.9063
by state number 2 2.9063
by state number 4 2.9063
by state number 5 2.9063
by state number 6 2.9063
by state number 7 2.9063
by state number 8 2.9063
CIS(D) excitation energy for state 4 = 2.6808 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.00 0.57 0.04 0.04 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0394 2.6808 2.6808 0.0000 2.6803 2.6808 2.6808 2.6808
2.6808 15.1381 2.8929 0.0000 3.8488 4.7614 5.6325 8.2781
by state number 1 2.6808
by state number 2 2.6808
by state number 3 2.6808
by state number 5 2.6803
by state number 6 2.6808
by state number 7 2.6808
by state number 8 2.6808
CIS(D) excitation energy for state 5 = 3.8479 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.02 0.57 0.00 0.05 0.02 0.07
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0406 3.8479 2.8928 2.6797 0.0000 3.8479 3.8479 3.8478
3.8479 15.1379 3.8479 3.8483 0.0000 4.7611 5.6322 8.2779
by state number 1 3.8479
by state number 2 3.8479
by state number 3 3.8479
by state number 4 3.8483
by state number 6 3.8479
by state number 7 3.8479
by state number 8 3.8478
CIS(D) excitation energy for state 6 = 4.7550 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.06 0.02 0.00 0.43 0.03
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0633 4.7550 2.8902 2.6690 3.8397 0.0000 4.7549 4.7550
4.7550 15.1352 4.7550 4.7550 4.7550 0.0000 5.6280 8.2738
by state number 1 4.7550
by state number 2 4.7550
by state number 3 4.7550
by state number 4 4.7550
by state number 5 4.7550
by state number 7 4.7549
by state number 8 4.7550
CIS(D) excitation energy for state 7 = 5.6264 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.05 0.02 0.37 0.00 0.33
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0706 5.6264 2.8894 2.6655 3.8371 4.7529 0.0000 5.6260
5.6264 15.1343 5.6264 5.6264 5.6264 5.6266 0.0000 8.2729
by state number 1 5.6264
by state number 2 5.6264
by state number 3 5.6264
by state number 4 5.6264
by state number 5 5.6264
by state number 6 5.6266
by state number 8 5.6260
CIS(D) excitation energy for state 8 = 8.2662 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.01 0.07 0.02 0.33 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.1069 8.2662 2.8853 2.6480 3.8243 4.7436 5.6191 0.0000
8.2662 15.1301 8.2662 8.2662 8.2662 8.2662 8.2665 0.0000
by state number 1 8.2662
by state number 2 8.2662
by state number 3 8.2662
by state number 4 8.2662
by state number 5 8.2662
by state number 6 8.2662
by state number 7 8.2665
---------------------------------------------------
------------------------------------------------------------------------------
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Grand Totals 0.1436E+04 0.3423E-02 0.1692E+04
------------------------------------------------------------------------------
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.640 -10.640 -10.639 -10.639 -1.012 -0.799 -0.718 -0.606
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.466 -0.464 -0.385 -0.278 -0.190
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.013 0.021 0.022 0.038 0.066 0.076 0.078 0.085
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
0.087 0.089 0.092 0.095 0.105 0.110 0.116 0.117
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.136 0.150 0.177 0.179 0.190 0.208 0.230 0.230
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.235 0.253 0.268 0.275 0.285 0.288 0.291 0.291
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 4 B1u
0.292 0.308 0.334 0.340 0.344 0.348 0.349 0.384
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
0.389 0.396 0.416 0.416 0.430 0.436 0.442 0.446
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
0.448 0.464 0.464 0.465 0.487 0.506 0.517 0.520
4 Au 13 B2u 13 B3u 10 B1g 6 B1u 5 Au 5 B2g 11 B1g
0.532 0.548 0.583 0.595 0.624 0.654 0.661 0.670
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
0.675 0.677 0.678 0.691 0.720 0.755 0.769 0.794
14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.811 0.817 0.824 0.852 0.856 0.858 0.858 0.871
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.886 0.890 0.929 0.935 0.940 0.948 0.966 0.970
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.979 1.019 1.020 1.021 1.025 1.044 1.063 1.086
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u
1.087 1.104 1.104 1.122 1.130 1.161 1.161 1.164
18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g
1.177 1.197 1.243 1.248 1.291 1.299 1.305 1.322
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag
1.333 1.357 1.381 1.428 1.432 1.442 1.451 1.482
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
1.489 1.562 1.583 1.584 1.612 1.621 1.668 1.685
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.686 1.696 1.724 1.741 1.757 1.766 1.798 1.820
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.835 1.847 1.864 1.867 1.912 1.934 1.960 1.965
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 12 Au
1.966 2.030 2.039 2.104 2.105 2.137 2.198 2.225
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.235 2.256 2.282 2.305 2.461 2.562 2.580 2.686
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.797 2.804 2.840 2.877 2.932 2.957 2.984 3.003
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.020 3.024 3.054 3.112 3.129 3.131 3.155 3.243
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.270 3.309 3.317 3.333 3.343 3.345 3.379 3.379
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.410 3.425 3.454 3.502 3.545 3.568 3.590 3.593
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
3.597 3.653 3.674 3.683 3.705 3.734 3.763 3.785
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.833 3.854 3.866 3.867 3.888 3.905 3.972 3.973
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.987 4.005 4.016 4.076 4.121 4.124 4.162 4.169
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u
4.257 4.297 4.366 4.390 4.393 4.419 4.424 4.433
36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 20 Au 21 B2g 40 B2u
4.472 4.594 4.648 4.690 4.716 4.827 4.838 4.855
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.867 4.873 4.940 4.954 4.983 5.049 5.166 5.265
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.278 5.326 5.465 5.480 5.513 5.529 5.609 5.812
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.869 5.881 5.970 6.165 6.183 6.523 6.720 6.740
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.442 14.355 16.576 17.009 17.044
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.632 -10.631 -10.631 -10.630 -0.980 -0.761 -0.686 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.587 -0.465 -0.452 -0.376 -0.352
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.047 0.013 0.016 0.021 0.022 0.037 0.069 0.077
1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.086 0.087 0.089 0.098 0.106 0.108 0.109 0.111
5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag
0.115 0.117 0.149 0.180 0.188 0.193 0.197 0.211
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 7 B2u 2 Au 9 Ag
0.235 0.236 0.238 0.252 0.270 0.277 0.290 0.291
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
0.293 0.298 0.302 0.310 0.342 0.346 0.352 0.356
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
0.371 0.384 0.389 0.396 0.423 0.427 0.440 0.442
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag
0.447 0.452 0.455 0.466 0.469 0.471 0.501 0.506
5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au
0.526 0.528 0.542 0.550 0.584 0.595 0.624 0.656
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.662 0.672 0.680 0.681 0.689 0.710 0.727 0.757
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.787 0.812 0.824 0.829 0.833 0.856 0.859 0.861
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.864 0.873 0.895 0.896 0.935 0.947 0.952 0.957
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g
0.977 0.978 0.984 1.022 1.026 1.029 1.030 1.055
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au
1.065 1.087 1.088 1.108 1.109 1.140 1.148 1.169
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g
1.170 1.172 1.178 1.198 1.245 1.261 1.295 1.301
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
1.310 1.328 1.344 1.363 1.386 1.433 1.441 1.448
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.461 1.509 1.513 1.565 1.590 1.598 1.620 1.631
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.686 1.692 1.697 1.708 1.727 1.750 1.769 1.786
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.806 1.823 1.853 1.863 1.869 1.878 1.919 1.944
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.970 1.973 1.976 2.045 2.045 2.110 2.115 2.142
27 B2u 12 Au 26 B1g 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u
2.214 2.231 2.257 2.260 2.288 2.312 2.482 2.591
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u
2.592 2.690 2.803 2.817 2.848 2.910 2.944 2.975
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
3.017 3.025 3.030 3.033 3.086 3.131 3.134 3.148
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
3.168 3.265 3.281 3.319 3.334 3.348 3.352 3.365
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g
3.384 3.395 3.432 3.444 3.473 3.518 3.556 3.576
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.602 3.605 3.612 3.670 3.694 3.701 3.728 3.744
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.772 3.792 3.844 3.872 3.875 3.882 3.903 3.933
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.974 3.978 4.006 4.018 4.021 4.079 4.131 4.150
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.177 4.181 4.270 4.301 4.377 4.396 4.400 4.435
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u
4.437 4.443 4.476 4.599 4.651 4.705 4.719 4.828
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.841 4.864 4.869 4.885 4.940 4.954 5.001 5.052
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.170 5.269 5.290 5.337 5.472 5.483 5.514 5.533
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.613 5.813 5.874 5.884 5.984 6.168 6.184 6.526
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.722 6.744 7.444 14.363 16.583 17.017 17.053
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 -0.509948 0.537102
2 C -0.509948 0.537102
3 C -0.509948 0.537102
4 C -0.509948 0.537102
5 H 0.509948 -0.037102
6 H 0.509948 -0.037102
7 H 0.509948 -0.037102
8 H 0.509948 -0.037102
--------------------------------------------------------
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 -20.9229 XY 0.0000 YY -22.8232
XZ 0.0000 YZ -0.0000 ZZ -27.5663
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 -135.4438 XXXY 0.0000 XXYY -33.2697
XYYY 0.0000 YYYY -117.8246 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -33.0972 XYZZ -0.0000 YYZZ -30.4916
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1376
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar311:12:302021WedMar311:12:302021\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: 2255.82s(wall), 1995.83s(cpu)
Wed Mar 3 11:12:30 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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