1201 lines
66 KiB
Plaintext
1201 lines
66 KiB
Plaintext
|
|
Running Job 1 of 1 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
|
|
qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/
|
|
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 Jan 25 16:47:00 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem47449//
|
|
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-ADC3
|
|
$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 = ADC(3)
|
|
BASIS = 6-31+G*
|
|
MEM_TOTAL = 4000
|
|
MEM_STATIC = 100
|
|
EE_TRIPLETS = 2
|
|
EE_SINGLETS = 2
|
|
SF_STATES = 2
|
|
PURECART = 1111
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = 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
|
|
|
|
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) 1.564971
|
|
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-11 yielded 406 shell pairs
|
|
There are 3352 function pairs ( 3702 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 2.41E-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
|
|
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 -155.0598004125 8.48E-02
|
|
2 -153.5721137867 5.48E-03
|
|
3 -153.6143411056 1.36E-03
|
|
4 -153.6178162489 1.64E-04
|
|
5 -153.6179380512 6.22E-05
|
|
6 -153.6179677997 1.34E-05
|
|
7 -153.6179791837 5.66E-06
|
|
8 -153.6179836307 1.77E-06
|
|
9 -153.6179843208 4.54E-07
|
|
10 -153.6179843840 8.78E-08
|
|
11 -153.6179843895 2.58E-08
|
|
12 -153.6179843900 4.43E-09 Convergence criterion met
|
|
---------------------------------------
|
|
<S^2> = 2.0160
|
|
SCF time: CPU 0.58 s wall 0.82 s
|
|
SCF energy in the final basis set = -153.61798439
|
|
Total energy in the final basis set = -153.61798439
|
|
================================================================================
|
|
| |
|
|
| 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 --
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.393
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
3.096 3.308 3.402
|
|
15 B2u 14 B1g 15 B1g
|
|
|
|
--------------------------------------------------------------------------------
|
|
HF Summary
|
|
--------------------------------------------------------------------------------
|
|
Energy: -153.6179843900 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 101.932633, 85.063918, 21.016489]
|
|
Total <r^2> [a.u.]: 208.013041
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(2) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.4937095246 a.u.
|
|
Total energy: -154.1116939147 a.u.
|
|
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 101.884790, 84.935429, 20.723943]
|
|
Total <r^2> [a.u.]: 207.544162
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(3) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.0250535655 a.u.
|
|
Total energy: -154.1367474802 a.u.
|
|
--------------------------------------------------------------------------------
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.887e-01 4.163e-01 0.1355 n n Guess.
|
|
1 4 0 1.220e-01 1.830e-01 0.0168 n n
|
|
2 6 0 4.043e-02 6.256e-02 -0.0033 n n
|
|
3 8 0 1.500e-02 2.147e-02 -0.0062 n n
|
|
4 10 0 4.410e-03 6.609e-03 -0.0065 n n
|
|
5 4 0 1.676e-03 2.769e-03 -0.0065 n n Subspace collapsed.
|
|
6 6 0 6.841e-04 1.070e-03 -0.0065 n n
|
|
7 8 0 2.508e-04 3.794e-04 -0.0065 n n
|
|
8 10 0 7.512e-05 1.171e-04 -0.0065 n n
|
|
9 4 0 3.276e-05 5.366e-05 -0.0065 n n Subspace collapsed.
|
|
10 6 0 1.755e-05 3.032e-05 -0.0065 n n
|
|
11 8 0 6.908e-06 1.264e-05 -0.0065 n n
|
|
12 10 0 2.489e-06 4.564e-06 -0.0065 n n
|
|
13 4 1 1.083e-06 2.013e-06 -0.0065 y n Subspace collapsed.
|
|
14 6 2 4.963e-07 9.226e-07 -0.0065 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = -0.0065 a.u. (converged)
|
|
State 1: excitation energy = 0.0639 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.956e-01 4.315e-01 0.0737 n n Guess.
|
|
1 4 0 1.292e-01 2.120e-01 -0.0436 n n
|
|
2 6 0 5.028e-02 8.923e-02 -0.0578 n n
|
|
3 8 0 2.164e-02 4.140e-02 -0.0591 n n
|
|
4 10 0 7.258e-03 1.390e-02 -0.0592 n n
|
|
5 4 0 2.872e-03 5.553e-03 -0.0592 n n Subspace collapsed.
|
|
6 6 0 1.622e-03 3.177e-03 -0.0592 n n
|
|
7 8 0 1.521e-03 3.039e-03 -0.0592 n n
|
|
8 10 0 6.410e-04 1.281e-03 -0.0592 n n
|
|
9 4 0 3.082e-04 6.161e-04 -0.0592 n n Subspace collapsed.
|
|
10 6 0 2.652e-04 5.303e-04 -0.0592 n n
|
|
11 8 0 1.282e-04 2.563e-04 -0.0592 n n
|
|
12 10 1 6.867e-05 1.373e-04 -0.0592 y n
|
|
13 4 1 2.988e-05 5.977e-05 -0.0592 y n Subspace collapsed.
|
|
14 6 1 1.678e-05 3.356e-05 -0.0592 y n
|
|
15 8 1 1.054e-05 2.108e-05 -0.0592 y n
|
|
16 10 1 8.338e-06 1.668e-05 -0.0592 y n
|
|
17 4 1 8.408e-06 1.682e-05 -0.0592 y n Subspace collapsed.
|
|
18 6 1 4.474e-06 8.949e-06 -0.0592 y n
|
|
19 8 1 1.918e-06 3.836e-06 -0.0592 y n
|
|
20 10 1 1.053e-06 2.105e-06 -0.0592 y n
|
|
21 4 2 4.950e-07 9.900e-07 -0.0592 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = -0.0592 a.u. (converged)
|
|
State 1: excitation energy = 0.0967 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B2g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.312e-01 3.437e-01 0.2630 n n Guess.
|
|
1 4 0 7.882e-02 1.301e-01 0.1895 n n
|
|
2 6 0 2.836e-02 4.443e-02 0.1830 n n
|
|
3 8 0 1.421e-02 2.018e-02 0.1812 n n
|
|
4 10 0 6.471e-03 9.691e-03 0.1808 n n
|
|
5 4 0 3.026e-03 4.365e-03 0.1807 n n Subspace collapsed.
|
|
6 6 0 3.159e-03 5.176e-03 0.1807 n n
|
|
7 8 0 3.354e-03 6.163e-03 0.1807 n n
|
|
8 10 0 4.874e-02 9.745e-02 0.1807 n n
|
|
9 4 0 3.263e-02 6.524e-02 0.1807 n n Subspace collapsed.
|
|
10 6 0 3.317e-02 6.633e-02 0.1807 n n
|
|
11 8 0 2.245e-02 4.490e-02 0.1807 n n
|
|
12 10 0 1.463e-02 2.925e-02 0.1807 n n
|
|
13 4 0 9.752e-03 1.950e-02 0.1807 n n Subspace collapsed.
|
|
14 6 0 7.529e-03 1.505e-02 0.1807 n n
|
|
15 8 0 3.069e-03 6.136e-03 0.1807 n n
|
|
16 10 0 3.251e-03 6.500e-03 0.1807 n n
|
|
17 4 0 1.501e-03 3.001e-03 0.1807 n n Subspace collapsed.
|
|
18 6 0 1.733e-03 3.465e-03 0.1807 n n
|
|
19 8 0 9.773e-04 1.954e-03 0.1807 n n
|
|
20 10 0 6.423e-04 1.284e-03 0.1807 n n
|
|
21 4 0 4.076e-04 8.151e-04 0.1807 n n Subspace collapsed.
|
|
22 6 0 3.433e-04 6.865e-04 0.1807 n n
|
|
23 8 0 1.541e-04 3.081e-04 0.1807 n n
|
|
24 10 0 1.875e-04 3.750e-04 0.1807 n n
|
|
25 4 0 8.694e-05 1.739e-04 0.1807 n n Subspace collapsed.
|
|
26 6 0 1.021e-04 2.041e-04 0.1807 n n
|
|
27 8 0 5.033e-05 1.006e-04 0.1807 n n
|
|
28 10 0 4.720e-05 9.438e-05 0.1807 n n
|
|
29 4 1 2.678e-05 5.356e-05 0.1807 y n Subspace collapsed.
|
|
30 6 1 2.782e-05 5.564e-05 0.1807 y n
|
|
31 8 1 1.419e-05 2.838e-05 0.1807 y n
|
|
32 10 1 1.628e-05 3.255e-05 0.1807 y n
|
|
33 4 1 8.289e-06 1.658e-05 0.1807 y n Subspace collapsed.
|
|
34 6 1 8.727e-06 1.745e-05 0.1807 y n
|
|
35 8 1 4.362e-06 8.723e-06 0.1807 y n
|
|
36 10 1 4.825e-06 9.649e-06 0.1807 y n
|
|
37 4 1 2.711e-06 5.422e-06 0.1807 y n Subspace collapsed.
|
|
38 6 1 3.209e-06 6.417e-06 0.1807 y n
|
|
39 8 1 1.866e-06 3.732e-06 0.1807 y n
|
|
40 10 1 2.014e-06 4.027e-06 0.1807 y n
|
|
41 4 1 1.133e-06 2.267e-06 0.1807 y n Subspace collapsed.
|
|
42 6 1 1.102e-06 2.204e-06 0.1807 y n
|
|
43 8 1 5.659e-07 1.132e-06 0.1807 y n
|
|
44 10 1 6.864e-07 1.373e-06 0.1807 y n
|
|
45 4 2 3.810e-07 7.620e-07 0.1807 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1807 a.u. (converged)
|
|
State 1: excitation energy = 0.1917 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B3g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.235e-01 3.182e-01 0.2222 n n Guess.
|
|
1 4 0 1.287e-01 2.444e-01 0.1507 n n
|
|
2 6 0 5.291e-02 1.019e-01 0.1457 n n
|
|
3 8 0 3.994e-02 7.854e-02 0.1448 n n
|
|
4 10 0 2.965e-02 5.894e-02 0.1446 n n
|
|
5 4 0 1.113e-02 2.209e-02 0.1446 n n Subspace collapsed.
|
|
6 6 0 8.615e-03 1.714e-02 0.1446 n n
|
|
7 8 0 6.107e-03 1.219e-02 0.1446 n n
|
|
8 10 0 3.063e-03 6.118e-03 0.1446 n n
|
|
9 4 0 1.353e-03 2.697e-03 0.1446 n n Subspace collapsed.
|
|
10 6 0 9.207e-04 1.835e-03 0.1446 n n
|
|
11 8 0 4.961e-04 9.899e-04 0.1446 n n
|
|
12 10 0 4.275e-04 8.537e-04 0.1446 n n
|
|
13 4 0 1.491e-04 2.976e-04 0.1446 n n Subspace collapsed.
|
|
14 6 0 1.384e-04 2.766e-04 0.1446 n n
|
|
15 8 0 7.048e-05 1.409e-04 0.1446 n n
|
|
16 10 0 5.732e-05 1.146e-04 0.1446 n n
|
|
17 4 0 2.734e-05 5.463e-05 0.1446 n n Subspace collapsed.
|
|
18 6 0 2.189e-05 4.374e-05 0.1446 n n
|
|
19 8 1 9.715e-06 1.941e-05 0.1446 y n
|
|
20 10 1 9.455e-06 1.890e-05 0.1446 y n
|
|
21 4 1 3.313e-06 6.623e-06 0.1446 y n Subspace collapsed.
|
|
22 6 1 3.208e-06 6.413e-06 0.1446 y n
|
|
23 8 1 1.563e-06 3.125e-06 0.1446 y n
|
|
24 10 1 1.311e-06 2.621e-06 0.1446 y n
|
|
25 4 1 7.204e-07 1.440e-06 0.1446 y n Subspace collapsed.
|
|
26 6 1 5.722e-07 1.144e-06 0.1446 y n
|
|
27 8 2 2.474e-07 4.946e-07 0.1446 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1446 a.u. (converged)
|
|
State 1: excitation energy = 0.1538 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep Au ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.217e-01 3.149e-01 0.2318 n n Guess.
|
|
1 4 0 2.030e-01 3.924e-01 0.1558 n n
|
|
2 6 0 9.298e-02 1.812e-01 0.1479 n n
|
|
3 8 0 5.195e-02 1.006e-01 0.1456 n n
|
|
4 10 0 2.795e-02 5.456e-02 0.1449 n n
|
|
5 4 0 1.288e-02 2.506e-02 0.1448 n n Subspace collapsed.
|
|
6 6 0 1.148e-02 2.211e-02 0.1447 n n
|
|
7 8 0 9.449e-03 1.773e-02 0.1446 n n
|
|
8 10 0 1.024e-02 1.938e-02 0.1445 n n
|
|
9 4 0 7.094e-03 1.357e-02 0.1445 n n Subspace collapsed.
|
|
10 6 0 5.604e-03 1.069e-02 0.1444 n n
|
|
11 8 0 3.823e-03 7.296e-03 0.1444 n n
|
|
12 10 0 4.169e-03 7.920e-03 0.1444 n n
|
|
13 4 0 2.772e-03 5.319e-03 0.1444 n n Subspace collapsed.
|
|
14 6 0 4.750e-03 9.251e-03 0.1444 n n
|
|
15 8 0 5.340e-03 1.053e-02 0.1444 n n
|
|
16 10 0 7.225e-03 1.435e-02 0.1444 n n
|
|
17 4 0 5.349e-03 1.062e-02 0.1444 n n Subspace collapsed.
|
|
18 6 0 4.336e-03 8.614e-03 0.1444 n n
|
|
19 8 0 3.142e-03 6.249e-03 0.1444 n n
|
|
20 10 0 3.520e-03 7.008e-03 0.1444 n n
|
|
21 4 0 2.857e-03 5.691e-03 0.1444 n n Subspace collapsed.
|
|
22 6 0 4.048e-03 8.071e-03 0.1444 n n
|
|
23 8 0 4.510e-03 9.006e-03 0.1444 n n
|
|
24 10 0 5.089e-03 1.017e-02 0.1444 n n
|
|
25 4 0 3.816e-03 7.625e-03 0.1444 n n Subspace collapsed.
|
|
26 6 0 3.353e-03 6.699e-03 0.1444 n n
|
|
27 8 0 2.185e-03 4.367e-03 0.1444 n n
|
|
28 10 0 2.248e-03 4.492e-03 0.1444 n n
|
|
29 4 0 1.999e-03 3.996e-03 0.1444 n n Subspace collapsed.
|
|
30 6 0 2.865e-03 5.729e-03 0.1444 n n
|
|
31 8 0 2.748e-03 5.494e-03 0.1444 n n
|
|
32 10 0 3.514e-03 7.026e-03 0.1444 n n
|
|
33 4 0 2.196e-03 4.392e-03 0.1444 n n Subspace collapsed.
|
|
34 6 0 2.062e-03 4.124e-03 0.1444 n n
|
|
35 8 0 1.301e-03 2.602e-03 0.1444 n n
|
|
36 10 0 1.152e-03 2.304e-03 0.1444 n n
|
|
37 4 0 1.198e-03 2.397e-03 0.1444 n n Subspace collapsed.
|
|
38 6 0 1.708e-03 3.416e-03 0.1444 n n
|
|
39 8 0 1.649e-03 3.298e-03 0.1444 n n
|
|
40 10 0 2.325e-03 4.649e-03 0.1444 n n
|
|
41 4 0 1.257e-03 2.513e-03 0.1444 n n Subspace collapsed.
|
|
42 6 0 1.190e-03 2.380e-03 0.1444 n n
|
|
43 8 0 6.911e-04 1.382e-03 0.1444 n n
|
|
44 10 0 6.584e-04 1.317e-03 0.1444 n n
|
|
45 4 0 6.377e-04 1.275e-03 0.1444 n n Subspace collapsed.
|
|
46 6 0 9.416e-04 1.883e-03 0.1444 n n
|
|
47 8 0 9.102e-04 1.820e-03 0.1444 n n
|
|
48 10 0 1.464e-03 2.928e-03 0.1444 n n
|
|
49 4 0 6.572e-04 1.314e-03 0.1444 n n Subspace collapsed.
|
|
50 6 0 5.920e-04 1.184e-03 0.1444 n n
|
|
51 8 0 4.253e-04 8.506e-04 0.1444 n n
|
|
52 10 0 3.148e-04 6.297e-04 0.1444 n n
|
|
53 4 0 3.266e-04 6.532e-04 0.1444 n n Subspace collapsed.
|
|
54 6 0 4.796e-04 9.593e-04 0.1444 n n
|
|
55 8 0 4.739e-04 9.479e-04 0.1444 n n
|
|
56 10 0 7.968e-04 1.594e-03 0.1444 n n
|
|
57 4 1 3.466e-04 6.933e-04 0.1444 y n Subspace collapsed.
|
|
58 6 1 3.014e-04 6.028e-04 0.1444 y n
|
|
59 8 1 2.138e-04 4.276e-04 0.1444 y n
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1444 a.u. (converged)
|
|
State 1: excitation energy = 0.1526 a.u. (not converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.179e-01 3.103e-01 0.2325 n n Guess.
|
|
1 4 0 8.924e-02 1.552e-01 0.1605 n n
|
|
2 6 0 3.104e-02 5.522e-02 0.1549 n n
|
|
3 8 0 1.793e-02 3.282e-02 0.1539 n n
|
|
4 10 0 3.406e-02 6.790e-02 0.1537 n n
|
|
5 4 0 1.914e-02 3.818e-02 0.1537 n n Subspace collapsed.
|
|
6 6 0 7.857e-02 1.571e-01 0.1537 n n
|
|
7 8 0 3.348e-02 6.689e-02 0.1537 n n
|
|
8 10 0 1.389e-02 2.773e-02 0.1537 n n
|
|
9 4 0 7.704e-03 1.537e-02 0.1537 n n Subspace collapsed.
|
|
10 6 0 6.436e-03 1.284e-02 0.1537 n n
|
|
11 8 0 3.187e-03 6.364e-03 0.1537 n n
|
|
12 10 0 1.647e-03 3.288e-03 0.1537 n n
|
|
13 4 0 8.910e-04 1.779e-03 0.1537 n n Subspace collapsed.
|
|
14 6 0 6.751e-04 1.348e-03 0.1537 n n
|
|
15 8 0 3.008e-04 6.007e-04 0.1537 n n
|
|
16 10 0 2.415e-04 4.823e-04 0.1537 n n
|
|
17 4 0 1.142e-04 2.281e-04 0.1537 n n Subspace collapsed.
|
|
18 6 0 1.082e-04 2.162e-04 0.1537 n n
|
|
19 8 0 4.992e-05 9.974e-05 0.1537 n n
|
|
20 10 0 3.805e-05 7.602e-05 0.1537 n n
|
|
21 4 0 1.931e-05 3.858e-05 0.1537 n n Subspace collapsed.
|
|
22 6 0 1.697e-05 3.390e-05 0.1537 n n
|
|
23 8 1 7.248e-06 1.448e-05 0.1537 y n
|
|
24 10 1 6.733e-06 1.346e-05 0.1537 y n
|
|
25 4 1 3.123e-06 6.241e-06 0.1537 y n Subspace collapsed.
|
|
26 6 1 3.039e-06 6.074e-06 0.1537 y n
|
|
27 8 1 1.292e-06 2.582e-06 0.1537 y n
|
|
28 10 1 1.097e-06 2.192e-06 0.1537 y n
|
|
29 4 1 5.752e-07 1.150e-06 0.1537 y n Subspace collapsed.
|
|
30 6 1 5.259e-07 1.051e-06 0.1537 y n
|
|
31 8 2 2.342e-07 4.681e-07 0.1537 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1537 a.u. (converged)
|
|
State 1: excitation energy = 0.1631 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B2u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.301e-01 3.344e-01 0.2494 n n Guess.
|
|
1 4 0 1.248e-01 2.363e-01 0.1836 n n
|
|
2 6 0 8.498e-02 1.671e-01 0.1786 n n
|
|
3 8 0 7.198e-02 1.430e-01 0.1776 n n
|
|
4 10 0 3.317e-02 5.027e-02 0.1760 n n
|
|
5 4 0 1.997e-02 3.866e-02 0.1726 n n Subspace collapsed.
|
|
6 6 0 1.092e-02 2.091e-02 0.1706 n n
|
|
7 8 0 6.081e-03 1.150e-02 0.1701 n n
|
|
8 10 0 5.401e-03 1.003e-02 0.1698 n n
|
|
9 4 0 2.493e-03 4.355e-03 0.1698 n n Subspace collapsed.
|
|
10 6 0 2.242e-03 3.789e-03 0.1697 n n
|
|
11 8 0 1.491e-03 2.542e-03 0.1697 n n
|
|
12 10 0 1.420e-03 2.241e-03 0.1697 n n
|
|
13 4 0 9.257e-04 1.468e-03 0.1697 n n Subspace collapsed.
|
|
14 6 0 1.284e-03 1.879e-03 0.1697 n n
|
|
15 8 0 8.238e-04 1.227e-03 0.1697 n n
|
|
16 10 0 9.860e-04 1.596e-03 0.1697 n n
|
|
17 4 0 5.557e-04 9.058e-04 0.1697 n n Subspace collapsed.
|
|
18 6 0 6.239e-04 1.038e-03 0.1697 n n
|
|
19 8 0 3.937e-04 6.814e-04 0.1697 n n
|
|
20 10 0 5.642e-04 1.038e-03 0.1697 n n
|
|
21 4 0 2.017e-04 3.695e-04 0.1697 n n Subspace collapsed.
|
|
22 6 0 2.625e-04 4.873e-04 0.1697 n n
|
|
23 8 0 2.342e-04 4.443e-04 0.1697 n n
|
|
24 10 0 2.651e-04 5.122e-04 0.1697 n n
|
|
25 4 0 1.524e-04 2.949e-04 0.1697 n n Subspace collapsed.
|
|
26 6 0 1.766e-04 3.432e-04 0.1697 n n
|
|
27 8 0 1.407e-04 2.759e-04 0.1697 n n
|
|
28 10 0 2.180e-04 4.316e-04 0.1697 n n
|
|
29 4 0 7.637e-05 1.512e-04 0.1697 n n Subspace collapsed.
|
|
30 6 0 8.258e-05 1.637e-04 0.1697 n n
|
|
31 8 0 5.553e-05 1.103e-04 0.1697 n n
|
|
32 10 0 5.905e-05 1.175e-04 0.1697 n n
|
|
33 4 0 3.741e-05 7.444e-05 0.1697 n n Subspace collapsed.
|
|
34 6 0 6.104e-05 1.216e-04 0.1697 n n
|
|
35 8 0 4.952e-05 9.880e-05 0.1697 n n
|
|
36 10 0 7.342e-05 1.466e-04 0.1697 n n
|
|
37 4 0 2.623e-05 5.238e-05 0.1697 n n Subspace collapsed.
|
|
38 6 0 2.691e-05 5.376e-05 0.1697 n n
|
|
39 8 0 1.418e-05 2.833e-05 0.1697 n n
|
|
40 10 0 1.618e-05 3.234e-05 0.1697 n n
|
|
41 4 1 9.499e-06 1.899e-05 0.1697 y n Subspace collapsed.
|
|
42 6 0 1.862e-05 3.722e-05 0.1697 n n
|
|
43 8 1 1.474e-05 2.947e-05 0.1697 y n
|
|
44 10 1 1.933e-05 3.865e-05 0.1697 y n
|
|
45 4 1 8.017e-06 1.603e-05 0.1697 y n Subspace collapsed.
|
|
46 6 1 8.121e-06 1.624e-05 0.1697 y n
|
|
47 8 1 3.939e-06 7.876e-06 0.1697 y n
|
|
48 10 1 5.261e-06 1.052e-05 0.1697 y n
|
|
49 4 1 2.433e-06 4.866e-06 0.1697 y n Subspace collapsed.
|
|
50 6 1 5.407e-06 1.081e-05 0.1697 y n
|
|
51 8 1 4.443e-06 8.885e-06 0.1697 y n
|
|
52 10 1 4.625e-06 9.250e-06 0.1697 y n
|
|
53 4 1 2.599e-06 5.199e-06 0.1697 y n Subspace collapsed.
|
|
54 6 1 2.392e-06 4.783e-06 0.1697 y n
|
|
55 8 1 1.034e-06 2.067e-06 0.1697 y n
|
|
56 10 1 1.712e-06 3.424e-06 0.1697 y n
|
|
57 4 1 7.578e-07 1.516e-06 0.1697 y n Subspace collapsed.
|
|
58 6 1 1.233e-06 2.465e-06 0.1697 y n
|
|
59 8 1 1.367e-06 2.734e-06 0.1697 y n
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1697 a.u. (converged)
|
|
State 1: excitation energy = 0.1774 a.u. (not converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B3u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.296e-01 3.405e-01 0.3080 n n Guess.
|
|
1 4 0 1.507e-01 2.271e-01 0.2589 n n
|
|
2 6 0 7.579e-02 1.347e-01 0.2060 n n
|
|
3 8 0 1.055e-01 1.658e-01 0.1435 n n
|
|
4 10 0 6.142e-02 8.765e-02 0.1125 n n
|
|
5 4 0 3.296e-02 4.768e-02 0.1048 n n Subspace collapsed.
|
|
6 6 0 2.886e-02 5.291e-02 0.1013 n n
|
|
7 8 0 1.219e-02 2.289e-02 0.1009 n n
|
|
8 10 0 8.293e-03 1.618e-02 0.1008 n n
|
|
9 4 0 4.119e-03 8.119e-03 0.1008 n n Subspace collapsed.
|
|
10 6 0 2.906e-03 5.769e-03 0.1008 n n
|
|
11 8 0 1.329e-03 2.648e-03 0.1008 n n
|
|
12 10 0 1.332e-03 2.662e-03 0.1008 n n
|
|
13 4 0 5.831e-04 1.165e-03 0.1008 n n Subspace collapsed.
|
|
14 6 0 6.937e-04 1.387e-03 0.1008 n n
|
|
15 8 0 4.089e-04 8.177e-04 0.1008 n n
|
|
16 10 0 4.336e-04 8.671e-04 0.1008 n n
|
|
17 4 0 2.376e-04 4.752e-04 0.1008 n n Subspace collapsed.
|
|
18 6 0 3.133e-04 6.266e-04 0.1008 n n
|
|
19 8 1 2.497e-04 4.994e-04 0.1008 y n
|
|
20 10 1 3.342e-04 6.685e-04 0.1008 y n
|
|
21 4 1 1.545e-04 3.090e-04 0.1008 y n Subspace collapsed.
|
|
22 6 1 1.437e-04 2.874e-04 0.1008 y n
|
|
23 8 1 8.559e-05 1.712e-04 0.1008 y n
|
|
24 10 1 1.110e-04 2.220e-04 0.1008 y n
|
|
25 4 1 5.837e-05 1.167e-04 0.1008 y n Subspace collapsed.
|
|
26 6 1 7.659e-05 1.532e-04 0.1008 y n
|
|
27 8 1 5.907e-05 1.181e-04 0.1008 y n
|
|
28 10 1 8.749e-05 1.750e-04 0.1008 y n
|
|
29 4 1 3.846e-05 7.691e-05 0.1008 y n Subspace collapsed.
|
|
30 6 1 3.508e-05 7.015e-05 0.1008 y n
|
|
31 8 1 1.924e-05 3.849e-05 0.1008 y n
|
|
32 10 1 3.007e-05 6.013e-05 0.1008 y n
|
|
33 4 1 1.382e-05 2.765e-05 0.1008 y n Subspace collapsed.
|
|
34 6 1 1.935e-05 3.870e-05 0.1008 y n
|
|
35 8 1 1.452e-05 2.904e-05 0.1008 y n
|
|
36 10 1 2.162e-05 4.323e-05 0.1008 y n
|
|
37 4 1 9.066e-06 1.813e-05 0.1008 y n Subspace collapsed.
|
|
38 6 1 8.816e-06 1.763e-05 0.1008 y n
|
|
39 8 1 4.420e-06 8.841e-06 0.1008 y n
|
|
40 9 1 7.832e-06 1.566e-05 0.1008 y n
|
|
41 10 1 5.537e-06 1.107e-05 0.1008 y n
|
|
42 3 1 1.738e-06 3.477e-06 0.1008 y n Subspace collapsed.
|
|
43 4 1 1.109e-06 2.217e-06 0.1008 y n
|
|
44 5 1 6.777e-07 1.355e-06 0.1008 y n
|
|
45 6 2 4.308e-07 8.616e-07 0.1008 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1008 a.u. (converged)
|
|
State 1: excitation energy = 0.1973 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Excited State Summary
|
|
--------------------------------------------------------------------------------
|
|
Performing a spin-flip ADC calculation
|
|
--------------------------------------------------------------------------------
|
|
|
|
Excited state 1 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Ag R^2 = 4.90987e-11
|
|
|
|
Total energy: -154.1959874239 a.u.
|
|
Excitation energy: -1.612001 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 = 0.9392, V2^2 = 0.0608
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (B2g) B 0.8796
|
|
1 (B3g) A 2 (B2g) B 0.3239
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 2 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1g R^2 = 3.66076e-07
|
|
|
|
Total energy: -154.1432558311 a.u.
|
|
Excitation energy: -0.177101 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 = 0.9237, V2^2 = 0.0763
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B 0.6280
|
|
1 (B3g) A 1 (B3g) B 0.5633
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 3 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1g R^2 = 9.22573e-07
|
|
|
|
Total energy: -154.0728219510 a.u.
|
|
Excitation energy: 1.739502 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 = 0.9263, V2^2 = 0.0737
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B 0.6425
|
|
1 (B3g) A 1 (B3g) B -0.6074
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 4 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 3 (-) Ag R^2 = 9.89987e-07
|
|
|
|
Total energy: -154.0400852872 a.u.
|
|
Excitation energy: 2.630312 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 = 0.8664, V2^2 = 0.1336
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) B -0.7651
|
|
1 (B2g) A 2 (B3g) B -0.4787
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 5 (B3u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B2u R^2 = 1.90134e-13
|
|
|
|
Total energy: -154.0359434580 a.u.
|
|
Excitation energy: 2.743017 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 = 0.3565, V2^2 = 0.6435
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 2 (Au ) B 0.3784
|
|
1 (B1u) A 1 (B2g) B -0.3622
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 6 (Au) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1u R^2 = 4.05126e-07
|
|
|
|
Total energy: -153.9923889188 a.u.
|
|
Excitation energy: 3.928196 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 = 0.8628, V2^2 = 0.1372
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 4 (B3u) B 0.8197
|
|
1 (B3g) A 7 (B3u) B 0.2680
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 7 (B3g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B2g R^2 = 1.06346e-08
|
|
|
|
Total energy: -153.9921941496 a.u.
|
|
Excitation energy: 3.933496 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 = 0.9176, V2^2 = 0.0824
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 5 (Ag ) B 0.9219
|
|
1 (B3g) A 7 (Ag ) B 0.1943
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 8 (Au) [not converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1u R^2 = 4.27559e-04
|
|
|
|
Total energy: -153.9840981293 a.u.
|
|
Excitation energy: 4.153800 eV
|
|
|
|
|
|
|
|
V1^2 = 0.1182, V2^2 = 0.8818
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) A 4 (B3u) A 1 (B2g) B 0.3732
|
|
3 (B2u) A 1 (B2g) B -0.2734
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 9 (B1u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) Au R^2 = 1.52143e-08
|
|
|
|
Total energy: -153.9830938845 a.u.
|
|
Excitation energy: 4.181127 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 = 0.9239, V2^2 = 0.0761
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 4 (B2u) B 0.9289
|
|
1 (B3g) A 6 (B2u) B 0.1760
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 10 (B3g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B2g R^2 = 4.94643e-07
|
|
|
|
Total energy: -153.9829882039 a.u.
|
|
Excitation energy: 4.184003 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 = 0.0129, V2^2 = 0.9871
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4192
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1909
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 11 (B1u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Au R^2 = 4.68136e-07
|
|
|
|
Total energy: -153.9736121076 a.u.
|
|
Excitation energy: 4.439139 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 = 0.0109, V2^2 = 0.9891
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4276
|
|
1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B 0.1941
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 12 (B2u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B3u R^2 = 8.24126e-09
|
|
|
|
Total energy: -153.9670610796 a.u.
|
|
Excitation energy: 4.617402 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 = 0.3522, V2^2 = 0.6478
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 2 (Au ) B -0.3569
|
|
1 (B1u) A 1 (B3g) B 0.3272
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 13 (B2u) [not converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B3u R^2 = 2.73410e-06
|
|
|
|
Total energy: -153.9593427189 a.u.
|
|
Excitation energy: 4.827429 eV
|
|
|
|
|
|
|
|
V1^2 = 0.8585, V2^2 = 0.1415
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 2 (B1u) B 0.9207
|
|
1 (B2g) A 1 (B3g) A 2 (B1u) A 1 (B2g) B 0.1054
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 14 (B2g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B3g R^2 = 5.90640e-09
|
|
|
|
Total energy: -153.9560928293 a.u.
|
|
Excitation energy: 4.915863 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 = 0.9214, V2^2 = 0.0786
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 3 (B1g) B 0.9055
|
|
1 (B3g) A 5 (B1g) B -0.2066
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 15 (B2g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B3g R^2 = 7.61960e-07
|
|
|
|
Total energy: -153.9450201522 a.u.
|
|
Excitation energy: 5.217166 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 = 0.0100, V2^2 = 0.9900
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B -0.4167
|
|
1 (B2g) A 1 (B3g) A 3 (B1g) A 2 (B2g) B -0.1904
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 16 (B3u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B2u R^2 = 8.61643e-07
|
|
|
|
Total energy: -153.9394147067 a.u.
|
|
Excitation energy: 5.369698 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 = 0.5918, V2^2 = 0.4082
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (Au ) B -0.4582
|
|
1 (B3g) A 2 (Au ) B -0.4293
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Time of ADC calculation: CPU 648.86 s wall 652.20 s
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.393
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
3.096 3.308 3.402
|
|
15 B2u 14 B1g 15 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.243205 0.550599
|
|
2 C -0.243205 0.550599
|
|
3 C -0.243205 0.550599
|
|
4 C -0.243205 0.550599
|
|
5 H 0.243205 -0.050599
|
|
6 H 0.243205 -0.050599
|
|
7 H 0.243205 -0.050599
|
|
8 H 0.243205 -0.050599
|
|
--------------------------------------------------------
|
|
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 -20.8207 XY 0.0000 YY -22.8336
|
|
XZ -0.0000 YZ 0.0000 ZZ -28.2679
|
|
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 -134.3734 XXXY 0.0000 XXYY -32.7026
|
|
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:57:542021MonJan2516:57:542021\0\\#,HF,6-31+G*,\\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\\HF=-153.617984\\@
|
|
|
|
Total job time: 654.55s(wall), 650.46s(cpu)
|
|
Mon Jan 25 16:57:54 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|