577 lines
30 KiB
Plaintext
577 lines
30 KiB
Plaintext
|
|
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
|
|
qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_40176.0 /mnt/beegfs/tmpdir/qchem40176/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_40176.0 /mnt/beegfs/tmpdir/qchem40176/
|
|
Welcome to Q-Chem
|
|
A Quantum Leap Into The Future Of Chemistry
|
|
|
|
|
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
|
|
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
|
P. M. W. Gill, M. Head-Gordon
|
|
|
|
Contributors to earlier versions of Q-Chem not listed above:
|
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
|
|
|
Please cite Q-Chem as follows:
|
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
|
DOI: 10.1080/00268976.2014.952696
|
|
|
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
|
|
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
|
http://arma.sourceforge.net/
|
|
|
|
Q-Chem begins on Tue Mar 23 10:04:16 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem40176//
|
|
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-ADC2-X
|
|
$end
|
|
|
|
$molecule
|
|
0 3
|
|
C 0.000000 1.017702 0.000000
|
|
C 1.017702 -0.000000 0.000000
|
|
C -1.017702 0.000000 0.000000
|
|
C -0.000000 -1.017702 0.000000
|
|
H 0.000000 2.092429 0.000000
|
|
H 2.092429 -0.000000 0.000000
|
|
H -0.000000 -2.092429 0.000000
|
|
H -2.092429 0.000000 0.000000
|
|
$end
|
|
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = ADC(2)-X
|
|
BASIS = 6-31+G*
|
|
MEM_TOTAL = 4000
|
|
MEM_STATIC = 100
|
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
|
PURECART = 1111
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 C 1.0177020000 -0.0000000000 0.0000000000
|
|
2 C 0.0000000000 1.0177020000 -0.0000000000
|
|
3 C -0.0000000000 -1.0177020000 0.0000000000
|
|
4 C -1.0177020000 0.0000000000 -0.0000000000
|
|
5 H 2.0924290000 -0.0000000000 0.0000000000
|
|
6 H 0.0000000000 2.0924290000 -0.0000000000
|
|
7 H -2.0924290000 0.0000000000 -0.0000000000
|
|
8 H -0.0000000000 -2.0924290000 0.0000000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D2h NOp = 8
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
Nuclear Repulsion Energy = 99.44981958 hartrees
|
|
There are 15 alpha and 13 beta electrons
|
|
|
|
Q-Chem warning in module forms1/BasisType.C, line 1983:
|
|
|
|
You are not using the predefined 5D/6D in this basis set.
|
|
|
|
Requested basis set is 6-31+G(d)
|
|
There are 28 shells and 80 basis functions
|
|
Total memory of 4000 MB is distributed as follows:
|
|
MEM_STATIC is set to 100 MB
|
|
QALLOC/CCMAN JOB total memory use is 3900 MB
|
|
Warning: actual memory use might exceed 4000 MB
|
|
|
|
Total QAlloc Memory Limit 4000 MB
|
|
Mega-Array Size 98 MB
|
|
MEM_STATIC part 100 MB
|
|
|
|
Distance Matrix (Angstroms)
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
|
C ( 2) 1.439248
|
|
C ( 3) 1.439248 2.035404
|
|
C ( 4) 2.035404 1.439248 1.439248
|
|
H ( 5) 1.074727 2.326795 2.326795 3.110131
|
|
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
|
|
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
|
|
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
|
|
H ( 7)
|
|
H ( 8) 2.959141
|
|
|
|
A cutoff of 1.0D-11 yielded 406 shell pairs
|
|
There are 3352 function pairs ( 3702 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 2.37E-05
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = 0.0000000023 hartrees
|
|
Guess from superposition of atomic densities
|
|
Warning: Energy on first SCF cycle will be non-variational
|
|
SAD guess density has 28.000000 electrons
|
|
An unrestricted Hartree-Fock SCF calculation will be
|
|
performed using Pulay DIIS extrapolation
|
|
SCF converges when DIIS error is below 1.0E-08
|
|
---------------------------------------
|
|
Cycle Energy DIIS Error
|
|
---------------------------------------
|
|
1 -155.1157473766 8.52E-02
|
|
2 -153.6116685753 5.44E-03
|
|
3 -153.6529060414 1.33E-03
|
|
4 -153.6562260256 1.39E-04
|
|
5 -153.6563367282 5.26E-05
|
|
6 -153.6563620453 1.17E-05
|
|
7 -153.6563726330 5.00E-06
|
|
8 -153.6563770172 1.51E-06
|
|
9 -153.6563776268 2.80E-07
|
|
10 -153.6563776600 5.33E-08
|
|
11 -153.6563776625 1.46E-08
|
|
12 -153.6563776628 1.22E-09 Convergence criterion met
|
|
---------------------------------------
|
|
<S^2> = 2.0156
|
|
SCF time: CPU 0.80 s wall 0.95 s
|
|
SCF energy in the final basis set = -153.65637766
|
|
Total energy in the final basis set = -153.65637766
|
|
================================================================================
|
|
| |
|
|
| A D C M A N |
|
|
| |
|
|
------------------------------------------------------------------------------
|
|
| |
|
|
| Components: |
|
|
| |
|
|
| - libvmm - 1.3-trunk |
|
|
| Authors: |
|
|
| Evgeny Epifanovsky, Ilya Kaliman |
|
|
| |
|
|
| - libtensor - 2.5-trunk |
|
|
| Authors: |
|
|
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
|
|
| Ilya Kaliman |
|
|
| |
|
|
| - libwfa - 1.1-beta |
|
|
| Authors: |
|
|
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
|
|
| |
|
|
| - libadc - 1.1-trunk |
|
|
| Authors: |
|
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
|
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
|
|
| |
|
|
| - adcman - 2.6-trunk |
|
|
| Authors: |
|
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
|
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
|
|
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
|
|
| |
|
|
| Authors of earlier versions of ADCMAN: |
|
|
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
|
|
| |
|
|
================================================================================
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
|
|
4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
|
|
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
|
|
2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
|
|
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
|
|
9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
|
|
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
|
|
5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
|
|
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
|
|
6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
|
|
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
|
|
11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
|
|
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
|
|
18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
|
|
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
|
|
2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
|
|
3.415
|
|
22 Ag
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.692 -0.536 -0.509 -0.509 -0.380
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
|
|
1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
|
|
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
|
|
5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
|
|
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
|
|
6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
|
|
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
|
|
8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
|
|
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
|
|
3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
|
|
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
|
|
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
|
|
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
|
|
4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
|
|
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
|
|
5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
|
|
3.018 3.295 3.423
|
|
21 Ag 8 B1g 22 Ag
|
|
|
|
--------------------------------------------------------------------------------
|
|
HF Summary
|
|
--------------------------------------------------------------------------------
|
|
Energy: -153.6563776628 a.u.
|
|
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 91.873110, 91.873110, 20.839241]
|
|
Total <r^2> [a.u.]: 204.585462
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(2) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.4896864056 a.u.
|
|
Total energy: -154.1460640684 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 91.814877, 91.814877, 20.604072]
|
|
Total <r^2> [a.u.]: 204.233826
|
|
--------------------------------------------------------------------------------
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.141e-01 4.500e-01 0.1474 n n Guess.
|
|
1 4 0 1.551e-01 2.216e-01 0.0029 n n
|
|
2 6 0 4.990e-02 7.201e-02 -0.0233 n n
|
|
3 8 0 2.125e-02 3.295e-02 -0.0270 n n
|
|
4 10 0 5.555e-03 8.348e-03 -0.0275 n n
|
|
5 4 0 2.281e-03 3.678e-03 -0.0276 n n Subspace collapsed.
|
|
6 6 0 9.443e-04 1.607e-03 -0.0276 n n
|
|
7 8 0 3.429e-04 5.987e-04 -0.0276 n n
|
|
8 10 0 1.042e-04 1.856e-04 -0.0276 n n
|
|
9 4 0 4.215e-05 7.528e-05 -0.0276 n n Subspace collapsed.
|
|
10 6 0 1.977e-05 3.683e-05 -0.0276 n n
|
|
11 8 0 6.674e-06 1.243e-05 -0.0276 n n
|
|
12 10 0 2.376e-06 4.448e-06 -0.0276 n n
|
|
13 4 1 9.527e-07 1.809e-06 -0.0276 n y Subspace collapsed.
|
|
14 6 2 4.635e-07 8.961e-07 -0.0276 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = -0.0276 a.u. (converged)
|
|
State 1: excitation energy = -0.0179 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.354e-01 4.833e-01 0.2009 n n Guess.
|
|
1 4 0 1.247e-01 1.823e-01 0.0500 n n
|
|
2 6 0 5.150e-02 8.220e-02 0.0234 n n
|
|
3 8 0 2.425e-02 3.708e-02 0.0167 n n
|
|
4 10 0 7.084e-03 1.142e-02 0.0159 n n
|
|
5 4 0 2.392e-03 4.003e-03 0.0159 n n Subspace collapsed.
|
|
6 6 0 1.122e-03 2.039e-03 0.0158 n n
|
|
7 8 0 3.862e-04 6.801e-04 0.0158 n n
|
|
8 10 0 1.505e-04 2.704e-04 0.0158 n n
|
|
9 4 0 4.885e-05 8.876e-05 0.0158 n n Subspace collapsed.
|
|
10 6 0 2.138e-05 3.873e-05 0.0158 n n
|
|
11 8 0 7.973e-06 1.475e-05 0.0158 n n
|
|
12 10 0 3.596e-06 6.782e-06 0.0158 n n
|
|
13 4 1 1.286e-06 2.393e-06 0.0158 n y Subspace collapsed.
|
|
14 6 1 6.432e-07 1.231e-06 0.0158 n y
|
|
15 8 2 1.835e-07 3.520e-07 0.0158 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.0158 a.u. (converged)
|
|
State 1: excitation energy = 0.0449 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Excited State Summary
|
|
--------------------------------------------------------------------------------
|
|
Performing a spin-flip ADC calculation
|
|
--------------------------------------------------------------------------------
|
|
|
|
Excited state 1 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1g R^2 = 8.96093e-07
|
|
|
|
Total energy: -154.1736408370 a.u.
|
|
Excitation energy: -0.750402 eV
|
|
|
|
Osc. strength: -0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9241, V2^2 = 0.0759
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B 0.5878
|
|
1 (B3g) A 1 (B3g) B 0.5878
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 2 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1g R^2 = 2.37209e-07
|
|
|
|
Total energy: -154.1639462057 a.u.
|
|
Excitation energy: -0.486598 eV
|
|
|
|
Osc. strength: -0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9113, V2^2 = 0.0887
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (B3g) B -0.5908
|
|
1 (B2g) A 1 (B2g) B 0.5908
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 3 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Ag R^2 = 3.52013e-07
|
|
|
|
Total energy: -154.1302287783 a.u.
|
|
Excitation energy: 0.430900 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.8343, V2^2 = 0.1657
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) B 0.5769
|
|
1 (B3g) A 1 (B2g) B 0.5769
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 4 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 3 (-) Ag R^2 = 1.04141e-07
|
|
|
|
Total energy: -154.1011773664 a.u.
|
|
Excitation energy: 1.221429 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9127, V2^2 = 0.0873
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (B2g) B 0.6122
|
|
1 (B2g) A 1 (B3g) B -0.6122
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Time of ADC calculation: CPU 82.31 s wall 84.31 s
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
|
|
4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
|
|
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
|
|
2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
|
|
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
|
|
9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
|
|
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
|
|
5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
|
|
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
|
|
6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
|
|
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
|
|
11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
|
|
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
|
|
18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
|
|
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
|
|
2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
|
|
3.415
|
|
22 Ag
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.692 -0.536 -0.509 -0.509 -0.380
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
|
|
1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
|
|
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
|
|
5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
|
|
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
|
|
6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
|
|
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
|
|
8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
|
|
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
|
|
3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
|
|
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
|
|
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
|
|
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
|
|
4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
|
|
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
|
|
5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
|
|
3.018 3.295 3.423
|
|
21 Ag 8 B1g 22 Ag
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.242093 0.550633
|
|
2 C -0.242093 0.550633
|
|
3 C -0.242093 0.550633
|
|
4 C -0.242093 0.550633
|
|
5 H 0.242093 -0.050633
|
|
6 H 0.242093 -0.050633
|
|
7 H 0.242093 -0.050633
|
|
8 H 0.242093 -0.050633
|
|
--------------------------------------------------------
|
|
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 -21.8160 XY -0.0000 YY -21.8160
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.0295
|
|
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 -109.5969 XXXY -0.0000 XXYY -45.6336
|
|
XYYY -0.0000 YYYY -109.5969 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
|
XXZZ -31.5652 XYZZ -0.0000 YYZZ -31.5652
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueMar2310:05:432021TueMar2310:05:432021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@
|
|
|
|
Total job time: 86.57s(wall), 84.17s(cpu)
|
|
Tue Mar 23 10:05:43 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|