1253 lines
69 KiB
Plaintext
1253 lines
69 KiB
Plaintext
|
|
||
|
|
Running Job 1 of 1 cbutadiene_square_sf_adc2_nopurecart.inp
|
||
|
|
qchem cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ 0
|
||
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/
|
||
|
|
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 Wed Jan 6 12:11:47 2021
|
||
|
|
|
||
|
|
Host:
|
||
|
|
0
|
||
|
|
|
||
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem41265//
|
||
|
|
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
|
||
|
|
$end
|
||
|
|
|
||
|
|
$molecule
|
||
|
|
0 3
|
||
|
|
C
|
||
|
|
C 1 cc
|
||
|
|
C 2 cc 1 ccc
|
||
|
|
C 3 cc 2 ccc 1 dihc
|
||
|
|
H 1 hc 2 hcc 3 dihh
|
||
|
|
H 2 hc 3 hcc 4 dihh
|
||
|
|
H 3 hc 4 hcc 1 dihh
|
||
|
|
H 4 hc 1 hcc 2 dihh
|
||
|
|
|
||
|
|
cc 1.439000
|
||
|
|
ccc 90.000
|
||
|
|
ccc 90.000
|
||
|
|
dihc 0.000
|
||
|
|
hc 1.073000
|
||
|
|
hcc 135.000
|
||
|
|
dihh 180.000
|
||
|
|
$end
|
||
|
|
|
||
|
|
$rem
|
||
|
|
JOBTYPE = sp
|
||
|
|
METHOD = ADC(2)
|
||
|
|
BASIS = CC-PVTZ
|
||
|
|
MEM_TOTAL = 4000
|
||
|
|
MEM_STATIC = 100
|
||
|
|
EE_TRIPLETS = 3
|
||
|
|
EE_SINGLETS = 3
|
||
|
|
N_FROZEN_CORE = 0
|
||
|
|
SF_STATES = 2
|
||
|
|
SPIN_FLIP = TRUE
|
||
|
|
UNRESTRICTED = TRUE
|
||
|
|
RPA = FALSE
|
||
|
|
$end
|
||
|
|
--------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Standard Nuclear Orientation (Angstroms)
|
||
|
|
I Atom X Y Z
|
||
|
|
----------------------------------------------------------------
|
||
|
|
1 C 1.0175266581 -0.0000000000 -0.0000000000
|
||
|
|
2 C -0.0000000000 1.0175266581 0.0000000000
|
||
|
|
3 C -1.0175266581 0.0000000000 0.0000000000
|
||
|
|
4 C -0.0000000000 -1.0175266581 -0.0000000000
|
||
|
|
5 H 2.0905266581 -0.0000000000 -0.0000000000
|
||
|
|
6 H -0.0000000000 2.0905266581 -0.0000000000
|
||
|
|
7 H -2.0905266581 -0.0000000000 0.0000000000
|
||
|
|
8 H 0.0000000000 -2.0905266581 -0.0000000000
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Molecular Point Group D2h NOp = 8
|
||
|
|
Largest Abelian Subgroup D2h NOp = 8
|
||
|
|
Nuclear Repulsion Energy = 99.49319151 hartrees
|
||
|
|
There are 15 alpha and 13 beta electrons
|
||
|
|
Requested basis set is cc-pVTZ
|
||
|
|
There are 64 shells and 176 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) 1.439000
|
||
|
|
C ( 3) 2.035053 1.439000
|
||
|
|
C ( 4) 1.439000 2.035053 1.439000
|
||
|
|
H ( 5) 1.073000 2.325008 3.108053 2.325008
|
||
|
|
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
|
||
|
|
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
|
||
|
|
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
|
||
|
|
H ( 7)
|
||
|
|
H ( 8) 2.956451
|
||
|
|
|
||
|
|
A cutoff of 1.0D-11 yielded 2048 shell pairs
|
||
|
|
There are 15640 function pairs ( 20278 Cartesian)
|
||
|
|
Smallest overlap matrix eigenvalue = 6.63E-05
|
||
|
|
|
||
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
|
||
|
|
|
||
|
|
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 -155.1905259408 4.01E-02
|
||
|
|
2 -153.6583569286 2.57E-03
|
||
|
|
3 -153.7007867928 6.51E-04
|
||
|
|
4 -153.7043757216 2.09E-04
|
||
|
|
5 -153.7046348638 2.68E-05
|
||
|
|
6 -153.7046717039 5.20E-06
|
||
|
|
7 -153.7046822611 1.88E-06
|
||
|
|
8 -153.7046867087 7.56E-07
|
||
|
|
9 -153.7046877462 1.24E-07
|
||
|
|
10 -153.7046877840 2.69E-08
|
||
|
|
11 -153.7046877865 7.09E-09 Convergence criterion met
|
||
|
|
---------------------------------------
|
||
|
|
<S^2> = 2.0173
|
||
|
|
SCF time: CPU 16.70 s wall 17.29 s
|
||
|
|
SCF energy in the final basis set = -153.70468779
|
||
|
|
Total energy in the final basis set = -153.70468779
|
||
|
|
================================================================================
|
||
|
|
| |
|
||
|
|
| 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 --
|
||
|
|
-11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289
|
||
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357
|
||
|
|
6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag
|
||
|
|
0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491
|
||
|
|
2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u
|
||
|
|
0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648
|
||
|
|
10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u
|
||
|
|
0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962
|
||
|
|
4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag
|
||
|
|
1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198
|
||
|
|
14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g
|
||
|
|
1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425
|
||
|
|
7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u
|
||
|
|
1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816
|
||
|
|
2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g
|
||
|
|
1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427
|
||
|
|
18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g
|
||
|
|
2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752
|
||
|
|
6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u
|
||
|
|
2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034
|
||
|
|
10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u
|
||
|
|
3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316
|
||
|
|
17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g
|
||
|
|
3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390
|
||
|
|
8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g
|
||
|
|
3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586
|
||
|
|
14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag
|
||
|
|
3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921
|
||
|
|
13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g
|
||
|
|
3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200
|
||
|
|
11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u
|
||
|
|
4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424
|
||
|
|
15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g
|
||
|
|
4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797
|
||
|
|
32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g
|
||
|
|
4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427
|
||
|
|
34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u
|
||
|
|
5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043
|
||
|
|
27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u
|
||
|
|
6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437
|
||
|
|
20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u
|
||
|
|
14.230
|
||
|
|
40 Ag
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.688 -0.533 -0.505 -0.505 -0.382
|
||
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306
|
||
|
|
1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u
|
||
|
|
0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522
|
||
|
|
5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u
|
||
|
|
0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652
|
||
|
|
2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag
|
||
|
|
0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920
|
||
|
|
8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g
|
||
|
|
0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186
|
||
|
|
3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u
|
||
|
|
1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386
|
||
|
|
7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g
|
||
|
|
1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618
|
||
|
|
12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u
|
||
|
|
1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241
|
||
|
|
8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag
|
||
|
|
2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727
|
||
|
|
9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u
|
||
|
|
2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961
|
||
|
|
15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g
|
||
|
|
2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304
|
||
|
|
7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u
|
||
|
|
3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392
|
||
|
|
18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au
|
||
|
|
3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504
|
||
|
|
9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g
|
||
|
|
3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899
|
||
|
|
27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u
|
||
|
|
3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164
|
||
|
|
22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u
|
||
|
|
4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365
|
||
|
|
23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u
|
||
|
|
4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704
|
||
|
|
24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g
|
||
|
|
4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248
|
||
|
|
18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag
|
||
|
|
5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012
|
||
|
|
36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag
|
||
|
|
6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604
|
||
|
|
28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag
|
||
|
|
12.447 12.447 14.241
|
||
|
|
30 B3u 30 B2u 40 Ag
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.7046877865 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 91.566609, 91.566609, 20.344141]
|
||
|
|
Total <r^2> [a.u.]: 203.477359
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.6687938394 a.u.
|
||
|
|
Total energy: -154.3734816259 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 91.507751, 91.507751, 20.038253]
|
||
|
|
Total <r^2> [a.u.]: 203.053755
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.878e-01 5.550e-01 0.1282 n n Guess.
|
||
|
|
1 4 0 8.324e-02 1.392e-01 0.0066 n n
|
||
|
|
2 6 0 2.415e-02 4.014e-02 -0.0008 n n
|
||
|
|
3 8 0 5.068e-03 9.055e-03 -0.0016 n n
|
||
|
|
4 10 0 8.439e-04 1.418e-03 -0.0016 n n
|
||
|
|
5 4 0 3.918e-04 7.050e-04 -0.0016 n n Subspace collapsed.
|
||
|
|
6 6 0 1.090e-04 1.975e-04 -0.0016 n n
|
||
|
|
7 8 0 3.595e-05 6.524e-05 -0.0016 n n
|
||
|
|
8 10 0 1.418e-05 2.620e-05 -0.0016 n n
|
||
|
|
9 4 0 5.983e-06 1.146e-05 -0.0016 n n Subspace collapsed.
|
||
|
|
10 6 0 2.422e-06 4.647e-06 -0.0016 n n
|
||
|
|
11 8 1 7.925e-07 1.532e-06 -0.0016 n y
|
||
|
|
12 10 2 2.031e-07 3.867e-07 -0.0016 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0016 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0081 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.228e-01 6.080e-01 0.2032 n n Guess.
|
||
|
|
1 4 0 5.293e-02 7.555e-02 0.0652 n n
|
||
|
|
2 6 0 2.759e-02 4.109e-02 0.0601 n n
|
||
|
|
3 8 0 3.933e-03 5.615e-03 0.0595 n n
|
||
|
|
4 10 0 7.847e-04 1.156e-03 0.0595 n n
|
||
|
|
5 4 0 1.723e-04 2.456e-04 0.0595 n n Subspace collapsed.
|
||
|
|
6 6 0 4.923e-05 7.242e-05 0.0595 n n
|
||
|
|
7 8 0 1.240e-05 2.019e-05 0.0595 n n
|
||
|
|
8 10 0 3.818e-06 6.455e-06 0.0595 n n
|
||
|
|
9 4 0 2.078e-06 3.554e-06 0.0595 n n Subspace collapsed.
|
||
|
|
10 6 1 8.424e-07 1.415e-06 0.0595 n y
|
||
|
|
11 8 2 1.820e-07 3.167e-07 0.0595 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.0595 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0686 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.126e-01 4.427e-01 0.3492 n n Guess.
|
||
|
|
1 4 0 6.428e-02 9.788e-02 0.2409 n n
|
||
|
|
2 6 0 2.484e-02 3.730e-02 0.2364 n n
|
||
|
|
3 8 0 1.212e-02 1.813e-02 0.2353 n n
|
||
|
|
4 10 0 4.276e-03 6.785e-03 0.2352 n n
|
||
|
|
5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed.
|
||
|
|
6 6 0 3.719e-03 7.235e-03 0.2351 n n
|
||
|
|
7 8 0 8.783e-03 1.751e-02 0.2351 n n
|
||
|
|
8 10 0 2.936e-02 5.872e-02 0.2351 n n
|
||
|
|
9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed.
|
||
|
|
10 6 0 1.119e-02 2.237e-02 0.2351 n n
|
||
|
|
11 8 0 4.946e-03 9.891e-03 0.2351 n n
|
||
|
|
12 10 0 3.064e-03 6.129e-03 0.2351 n n
|
||
|
|
13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed.
|
||
|
|
14 6 0 4.779e-03 9.558e-03 0.2351 n n
|
||
|
|
15 8 0 4.529e-03 9.058e-03 0.2351 n n
|
||
|
|
16 10 0 2.323e-03 4.646e-03 0.2351 n n
|
||
|
|
17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed.
|
||
|
|
18 6 0 8.376e-04 1.675e-03 0.2351 n n
|
||
|
|
19 8 1 3.264e-04 6.528e-04 0.2351 y n
|
||
|
|
20 10 1 2.547e-04 5.095e-04 0.2351 y n
|
||
|
|
21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed.
|
||
|
|
22 6 1 3.579e-04 7.158e-04 0.2351 y n
|
||
|
|
23 8 1 3.045e-04 6.090e-04 0.2351 y n
|
||
|
|
24 10 1 2.727e-04 5.454e-04 0.2351 y n
|
||
|
|
25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed.
|
||
|
|
26 6 1 9.380e-05 1.876e-04 0.2351 y n
|
||
|
|
27 8 1 3.270e-05 6.540e-05 0.2351 y n
|
||
|
|
28 10 1 3.546e-05 7.092e-05 0.2351 y n
|
||
|
|
29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed.
|
||
|
|
30 6 1 5.623e-05 1.125e-04 0.2351 y n
|
||
|
|
31 8 1 3.313e-05 6.626e-05 0.2351 y n
|
||
|
|
32 10 1 3.900e-05 7.801e-05 0.2351 y n
|
||
|
|
33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed.
|
||
|
|
34 6 1 1.398e-05 2.797e-05 0.2351 y n
|
||
|
|
35 8 1 4.449e-06 8.897e-06 0.2351 y n
|
||
|
|
36 10 1 5.539e-06 1.108e-05 0.2351 y n
|
||
|
|
37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed.
|
||
|
|
38 6 1 7.616e-06 1.523e-05 0.2351 y n
|
||
|
|
39 8 1 6.290e-06 1.258e-05 0.2351 y n
|
||
|
|
40 10 1 4.905e-06 9.810e-06 0.2351 y n
|
||
|
|
41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed.
|
||
|
|
42 6 1 1.358e-06 2.716e-06 0.2351 y n
|
||
|
|
43 8 1 6.338e-07 1.268e-06 0.2351 y n
|
||
|
|
44 10 1 5.368e-07 1.074e-06 0.2351 y n
|
||
|
|
45 3 2 2.858e-07 5.717e-07 0.2351 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2351 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2641 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.126e-01 4.427e-01 0.3492 n n Guess.
|
||
|
|
1 4 0 6.428e-02 9.788e-02 0.2409 n n
|
||
|
|
2 6 0 2.484e-02 3.730e-02 0.2364 n n
|
||
|
|
3 8 0 1.212e-02 1.813e-02 0.2353 n n
|
||
|
|
4 10 0 4.276e-03 6.785e-03 0.2352 n n
|
||
|
|
5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed.
|
||
|
|
6 6 0 3.719e-03 7.235e-03 0.2351 n n
|
||
|
|
7 8 0 8.783e-03 1.751e-02 0.2351 n n
|
||
|
|
8 10 0 2.936e-02 5.872e-02 0.2351 n n
|
||
|
|
9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed.
|
||
|
|
10 6 0 1.119e-02 2.237e-02 0.2351 n n
|
||
|
|
11 8 0 4.946e-03 9.891e-03 0.2351 n n
|
||
|
|
12 10 0 3.064e-03 6.129e-03 0.2351 n n
|
||
|
|
13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed.
|
||
|
|
14 6 0 4.779e-03 9.558e-03 0.2351 n n
|
||
|
|
15 8 0 4.529e-03 9.058e-03 0.2351 n n
|
||
|
|
16 10 0 2.323e-03 4.646e-03 0.2351 n n
|
||
|
|
17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed.
|
||
|
|
18 6 0 8.376e-04 1.675e-03 0.2351 n n
|
||
|
|
19 8 1 3.264e-04 6.528e-04 0.2351 y n
|
||
|
|
20 10 1 2.547e-04 5.095e-04 0.2351 y n
|
||
|
|
21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed.
|
||
|
|
22 6 1 3.579e-04 7.158e-04 0.2351 y n
|
||
|
|
23 8 1 3.045e-04 6.090e-04 0.2351 y n
|
||
|
|
24 10 1 2.727e-04 5.454e-04 0.2351 y n
|
||
|
|
25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed.
|
||
|
|
26 6 1 9.380e-05 1.876e-04 0.2351 y n
|
||
|
|
27 8 1 3.270e-05 6.540e-05 0.2351 y n
|
||
|
|
28 10 1 3.546e-05 7.092e-05 0.2351 y n
|
||
|
|
29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed.
|
||
|
|
30 6 1 5.623e-05 1.125e-04 0.2351 y n
|
||
|
|
31 8 1 3.313e-05 6.626e-05 0.2351 y n
|
||
|
|
32 10 1 3.900e-05 7.801e-05 0.2351 y n
|
||
|
|
33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed.
|
||
|
|
34 6 1 1.398e-05 2.797e-05 0.2351 y n
|
||
|
|
35 8 1 4.449e-06 8.897e-06 0.2351 y n
|
||
|
|
36 10 1 5.539e-06 1.108e-05 0.2351 y n
|
||
|
|
37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed.
|
||
|
|
38 6 1 7.616e-06 1.523e-05 0.2351 y n
|
||
|
|
39 8 1 6.290e-06 1.258e-05 0.2351 y n
|
||
|
|
40 10 1 4.905e-06 9.809e-06 0.2351 y n
|
||
|
|
41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed.
|
||
|
|
42 6 1 1.358e-06 2.716e-06 0.2351 y n
|
||
|
|
43 8 1 6.338e-07 1.268e-06 0.2351 y n
|
||
|
|
44 10 1 5.367e-07 1.073e-06 0.2351 y n
|
||
|
|
45 3 2 2.860e-07 5.720e-07 0.2351 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2351 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2641 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep Au ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.186e-01 4.506e-01 0.3801 n n Guess.
|
||
|
|
1 4 0 1.207e-01 1.733e-01 0.2682 n n
|
||
|
|
2 6 0 3.089e-02 4.630e-02 0.2559 n n
|
||
|
|
3 8 0 2.236e-02 3.459e-02 0.2535 n n
|
||
|
|
4 10 0 1.183e-02 1.913e-02 0.2527 n n
|
||
|
|
5 4 0 1.192e-02 2.207e-02 0.2523 n n Subspace collapsed.
|
||
|
|
6 6 0 9.685e-03 1.885e-02 0.2518 n n
|
||
|
|
7 8 0 1.653e-02 3.251e-02 0.2510 n n
|
||
|
|
8 10 0 1.415e-02 2.800e-02 0.2485 n n
|
||
|
|
9 4 0 1.250e-02 2.438e-02 0.2478 n n Subspace collapsed.
|
||
|
|
10 6 0 7.233e-03 1.296e-02 0.2473 n n
|
||
|
|
11 8 0 6.922e-03 1.037e-02 0.2472 n n
|
||
|
|
12 10 0 9.986e-03 1.891e-02 0.2471 n n
|
||
|
|
13 4 0 7.168e-03 1.277e-02 0.2471 n n Subspace collapsed.
|
||
|
|
14 6 0 6.134e-03 8.986e-03 0.2470 n n
|
||
|
|
15 8 0 5.439e-03 8.015e-03 0.2469 n n
|
||
|
|
16 10 0 4.119e-03 6.028e-03 0.2468 n n
|
||
|
|
17 4 0 4.539e-03 8.019e-03 0.2468 n n Subspace collapsed.
|
||
|
|
18 6 0 5.152e-03 1.002e-02 0.2468 n n
|
||
|
|
19 8 0 6.921e-03 1.376e-02 0.2468 n n
|
||
|
|
20 10 0 1.026e-02 2.049e-02 0.2468 n n
|
||
|
|
21 4 0 7.134e-03 1.422e-02 0.2468 n n Subspace collapsed.
|
||
|
|
22 6 0 4.994e-03 9.891e-03 0.2468 n n
|
||
|
|
23 8 0 3.989e-03 7.894e-03 0.2468 n n
|
||
|
|
24 10 0 3.085e-03 6.051e-03 0.2468 n n
|
||
|
|
25 4 0 3.998e-03 7.971e-03 0.2468 n n Subspace collapsed.
|
||
|
|
26 6 0 4.893e-03 9.777e-03 0.2468 n n
|
||
|
|
27 8 0 5.970e-03 1.194e-02 0.2468 n n
|
||
|
|
28 10 0 7.674e-03 1.534e-02 0.2468 n n
|
||
|
|
29 4 0 5.284e-03 1.057e-02 0.2468 n n Subspace collapsed.
|
||
|
|
30 6 0 3.706e-03 7.408e-03 0.2468 n n
|
||
|
|
31 8 0 2.714e-03 5.425e-03 0.2468 n n
|
||
|
|
32 10 0 2.064e-03 4.119e-03 0.2468 n n
|
||
|
|
33 4 0 2.691e-03 5.380e-03 0.2468 n n Subspace collapsed.
|
||
|
|
34 6 0 3.308e-03 6.615e-03 0.2468 n n
|
||
|
|
35 8 0 3.696e-03 7.393e-03 0.2468 n n
|
||
|
|
36 10 0 4.430e-03 8.859e-03 0.2468 n n
|
||
|
|
37 4 0 3.048e-03 6.095e-03 0.2468 n n Subspace collapsed.
|
||
|
|
38 6 0 2.159e-03 4.318e-03 0.2468 n n
|
||
|
|
39 8 0 1.506e-03 3.012e-03 0.2468 n n
|
||
|
|
40 10 0 1.125e-03 2.250e-03 0.2468 n n
|
||
|
|
41 4 0 1.474e-03 2.949e-03 0.2468 n n Subspace collapsed.
|
||
|
|
42 6 0 1.828e-03 3.655e-03 0.2468 n n
|
||
|
|
43 8 0 1.965e-03 3.930e-03 0.2468 n n
|
||
|
|
44 10 0 2.295e-03 4.590e-03 0.2468 n n
|
||
|
|
45 4 0 1.580e-03 3.161e-03 0.2468 n n Subspace collapsed.
|
||
|
|
46 6 0 1.127e-03 2.254e-03 0.2468 n n
|
||
|
|
47 8 0 7.726e-04 1.545e-03 0.2468 n n
|
||
|
|
48 10 0 5.668e-04 1.134e-03 0.2468 n n
|
||
|
|
49 4 0 7.501e-04 1.500e-03 0.2468 n n Subspace collapsed.
|
||
|
|
50 6 0 9.344e-04 1.869e-03 0.2468 n n
|
||
|
|
51 8 0 9.915e-04 1.983e-03 0.2468 n n
|
||
|
|
52 10 0 1.148e-03 2.295e-03 0.2468 n n
|
||
|
|
53 4 0 7.906e-04 1.581e-03 0.2468 n n Subspace collapsed.
|
||
|
|
54 6 0 5.657e-04 1.131e-03 0.2468 n n
|
||
|
|
55 8 0 3.868e-04 7.737e-04 0.2468 n n
|
||
|
|
56 10 0 2.787e-04 5.574e-04 0.2468 n n
|
||
|
|
57 4 0 3.732e-04 7.464e-04 0.2468 n n Subspace collapsed.
|
||
|
|
58 6 1 4.654e-04 9.307e-04 0.2468 y n
|
||
|
|
59 8 1 4.919e-04 9.838e-04 0.2468 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2468 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2492 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.093e-01 4.379e-01 0.3584 n n Guess.
|
||
|
|
1 4 0 8.348e-02 1.237e-01 0.2525 n n
|
||
|
|
2 6 0 2.674e-02 3.957e-02 0.2463 n n
|
||
|
|
3 8 0 2.225e-02 3.289e-02 0.2443 n n
|
||
|
|
4 10 0 9.544e-03 1.368e-02 0.2438 n n
|
||
|
|
5 4 0 6.659e-03 1.028e-02 0.2437 n n Subspace collapsed.
|
||
|
|
6 6 0 5.246e-03 8.879e-03 0.2436 n n
|
||
|
|
7 8 0 3.949e-03 7.188e-03 0.2435 n n
|
||
|
|
8 10 0 7.398e-03 1.438e-02 0.2432 n n
|
||
|
|
9 4 0 7.209e-03 1.387e-02 0.2430 n n Subspace collapsed.
|
||
|
|
10 6 0 1.178e-02 1.902e-02 0.2427 n n
|
||
|
|
11 8 0 3.316e-02 6.353e-02 0.2399 n n
|
||
|
|
12 10 0 4.098e-02 6.426e-02 0.2353 n n
|
||
|
|
13 4 0 2.059e-02 2.975e-02 0.2335 n n Subspace collapsed.
|
||
|
|
14 6 0 2.068e-02 3.480e-02 0.2325 n n
|
||
|
|
15 8 0 1.381e-02 2.547e-02 0.2321 n n
|
||
|
|
16 10 0 1.305e-02 2.600e-02 0.2321 n n
|
||
|
|
17 4 0 1.144e-02 2.287e-02 0.2321 n n Subspace collapsed.
|
||
|
|
18 6 0 1.497e-02 2.994e-02 0.2321 n n
|
||
|
|
19 8 0 1.024e-02 2.048e-02 0.2321 n n
|
||
|
|
20 10 0 1.410e-02 2.820e-02 0.2321 n n
|
||
|
|
21 4 0 8.429e-03 1.686e-02 0.2321 n n Subspace collapsed.
|
||
|
|
22 6 0 8.298e-03 1.659e-02 0.2321 n n
|
||
|
|
23 8 0 5.311e-03 1.062e-02 0.2321 n n
|
||
|
|
24 10 0 4.056e-03 8.110e-03 0.2321 n n
|
||
|
|
25 4 0 4.461e-03 8.922e-03 0.2321 n n Subspace collapsed.
|
||
|
|
26 6 0 4.607e-03 9.213e-03 0.2321 n n
|
||
|
|
27 8 0 3.315e-03 6.629e-03 0.2321 n n
|
||
|
|
28 10 0 3.681e-03 7.360e-03 0.2321 n n
|
||
|
|
29 4 0 2.388e-03 4.775e-03 0.2320 n n Subspace collapsed.
|
||
|
|
30 6 0 2.120e-03 4.239e-03 0.2320 n n
|
||
|
|
31 8 0 1.404e-03 2.808e-03 0.2320 n n
|
||
|
|
32 10 0 1.005e-03 2.009e-03 0.2320 n n
|
||
|
|
33 4 0 1.158e-03 2.316e-03 0.2320 n n Subspace collapsed.
|
||
|
|
34 6 0 1.140e-03 2.279e-03 0.2320 n n
|
||
|
|
35 8 0 8.482e-04 1.696e-03 0.2320 n n
|
||
|
|
36 10 0 9.103e-04 1.820e-03 0.2320 n n
|
||
|
|
37 4 0 5.967e-04 1.193e-03 0.2320 n n Subspace collapsed.
|
||
|
|
38 6 0 5.199e-04 1.040e-03 0.2320 n n
|
||
|
|
39 8 0 3.493e-04 6.986e-04 0.2320 n n
|
||
|
|
40 10 0 2.470e-04 4.939e-04 0.2320 n n
|
||
|
|
41 4 0 2.871e-04 5.741e-04 0.2320 n n Subspace collapsed.
|
||
|
|
42 6 0 2.803e-04 5.605e-04 0.2320 n n
|
||
|
|
43 8 0 2.106e-04 4.212e-04 0.2320 n n
|
||
|
|
44 10 0 2.244e-04 4.487e-04 0.2320 n n
|
||
|
|
45 4 0 1.471e-04 2.942e-04 0.2320 n n Subspace collapsed.
|
||
|
|
46 6 0 1.280e-04 2.559e-04 0.2320 n n
|
||
|
|
47 8 0 8.620e-05 1.724e-04 0.2320 n n
|
||
|
|
48 10 0 6.085e-05 1.217e-04 0.2320 n n
|
||
|
|
49 4 0 7.073e-05 1.415e-04 0.2320 n n Subspace collapsed.
|
||
|
|
50 6 0 6.909e-05 1.382e-04 0.2320 n n
|
||
|
|
51 8 0 5.200e-05 1.040e-04 0.2320 n n
|
||
|
|
52 10 0 5.530e-05 1.106e-04 0.2320 n n
|
||
|
|
53 4 1 3.620e-05 7.240e-05 0.2320 n y Subspace collapsed.
|
||
|
|
54 6 1 3.156e-05 6.312e-05 0.2320 n y
|
||
|
|
55 8 1 2.123e-05 4.247e-05 0.2320 n y
|
||
|
|
56 10 1 1.501e-05 3.000e-05 0.2320 n y
|
||
|
|
57 4 1 1.741e-05 3.481e-05 0.2320 n y Subspace collapsed.
|
||
|
|
58 6 1 1.706e-05 3.411e-05 0.2320 n y
|
||
|
|
59 8 1 1.282e-05 2.563e-05 0.2320 n y
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2320 a.u. (not converged)
|
||
|
|
State 1: excitation energy = 0.2321 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.045e-01 6.138e-01 0.3461 n n Guess.
|
||
|
|
1 4 0 8.313e-02 1.321e-01 0.2153 n n
|
||
|
|
2 6 0 3.377e-02 5.215e-02 0.2070 n n
|
||
|
|
3 8 0 8.543e-03 1.427e-02 0.2059 n n
|
||
|
|
4 10 0 2.327e-03 3.928e-03 0.2059 n n
|
||
|
|
5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed.
|
||
|
|
6 6 0 4.516e-04 7.673e-04 0.2059 n n
|
||
|
|
7 8 0 2.147e-04 3.816e-04 0.2059 n n
|
||
|
|
8 10 0 9.646e-05 1.807e-04 0.2059 n n
|
||
|
|
9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed.
|
||
|
|
10 6 0 2.696e-05 5.165e-05 0.2059 n n
|
||
|
|
11 8 0 1.030e-05 2.015e-05 0.2059 n n
|
||
|
|
12 10 0 8.033e-06 1.594e-05 0.2059 n n
|
||
|
|
13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed.
|
||
|
|
14 6 1 1.652e-06 3.288e-06 0.2059 y n
|
||
|
|
15 8 1 8.887e-07 1.772e-06 0.2059 y n
|
||
|
|
16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2059 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2872 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.045e-01 6.138e-01 0.3461 n n Guess.
|
||
|
|
1 4 0 8.313e-02 1.321e-01 0.2153 n n
|
||
|
|
2 6 0 3.377e-02 5.215e-02 0.2070 n n
|
||
|
|
3 8 0 8.543e-03 1.427e-02 0.2059 n n
|
||
|
|
4 10 0 2.327e-03 3.928e-03 0.2059 n n
|
||
|
|
5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed.
|
||
|
|
6 6 0 4.516e-04 7.673e-04 0.2059 n n
|
||
|
|
7 8 0 2.147e-04 3.816e-04 0.2059 n n
|
||
|
|
8 10 0 9.646e-05 1.807e-04 0.2059 n n
|
||
|
|
9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed.
|
||
|
|
10 6 0 2.696e-05 5.165e-05 0.2059 n n
|
||
|
|
11 8 0 1.030e-05 2.015e-05 0.2059 n n
|
||
|
|
12 10 0 8.033e-06 1.594e-05 0.2059 n n
|
||
|
|
13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed.
|
||
|
|
14 6 1 1.652e-06 3.288e-06 0.2059 y n
|
||
|
|
15 8 1 8.887e-07 1.772e-06 0.2059 y n
|
||
|
|
16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.2059 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2872 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 3.86692e-07
|
||
|
|
|
||
|
|
Total energy: -154.3751157645 a.u.
|
||
|
|
Excitation energy: -0.044467 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 = 0.9642, V2^2 = 0.0358
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B3g) B 0.6713
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6713
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 1.24645e-07
|
||
|
|
|
||
|
|
Total energy: -154.3653443211 a.u.
|
||
|
|
Excitation energy: 0.221427 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 = 0.9562, V2^2 = 0.0438
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6770
|
||
|
|
1 (B3g) A 1 (B3g) B -0.6770
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 3.16738e-07
|
||
|
|
|
||
|
|
Total energy: -154.3139607340 a.u.
|
||
|
|
Excitation energy: 1.619646 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 = 0.9240, V2^2 = 0.0760
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B 0.6710
|
||
|
|
1 (B3g) A 1 (B2g) B 0.6710
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 1.79291e-07
|
||
|
|
|
||
|
|
Total energy: -154.3048974889 a.u.
|
||
|
|
Excitation energy: 1.866269 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 = 0.9443, V2^2 = 0.0557
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B 0.6788
|
||
|
|
1 (B2g) A 1 (B3g) B -0.6788
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 5 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2u R^2 = 5.05486e-08
|
||
|
|
|
||
|
|
Total energy: -154.1675830297 a.u.
|
||
|
|
Excitation energy: 5.602786 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 = 0.9474, V2^2 = 0.0526
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 2 (B1u) B 0.7064
|
||
|
|
1 (B1u) A 1 (B2g) B -0.5967
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 6 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3u R^2 = 5.05486e-08
|
||
|
|
|
||
|
|
Total energy: -154.1675830297 a.u.
|
||
|
|
Excitation energy: 5.602786 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 = 0.9474, V2^2 = 0.0526
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (B1u) B 0.7064
|
||
|
|
1 (B1u) A 1 (B3g) B -0.5967
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 7 (B1u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) Au R^2 = 2.56346e-05
|
||
|
|
|
||
|
|
Total energy: -154.1415297639 a.u.
|
||
|
|
Excitation energy: 6.311731 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9352, V2^2 = 0.0648
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B3u) A 1 (B2g) B -0.6618
|
||
|
|
3 (B2u) A 1 (B3g) B 0.6618
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 8 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Au R^2 = 3.22333e-07
|
||
|
|
|
||
|
|
Total energy: -154.1414166839 a.u.
|
||
|
|
Excitation energy: 6.314808 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 = 0.9406, V2^2 = 0.0594
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B3g) B 0.6679
|
||
|
|
3 (B3u) A 1 (B2g) B 0.6679
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 9 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2g R^2 = 4.65259e-13
|
||
|
|
|
||
|
|
Total energy: -154.1383544585 a.u.
|
||
|
|
Excitation energy: 6.398136 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 = 0.9400, V2^2 = 0.0600
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 6 (Ag ) B 0.9075
|
||
|
|
1 (B3g) A 7 (Ag ) B -0.2582
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 10 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3g R^2 = 4.65344e-13
|
||
|
|
|
||
|
|
Total energy: -154.1383544585 a.u.
|
||
|
|
Excitation energy: 6.398136 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 = 0.9400, V2^2 = 0.0600
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 6 (Ag ) B 0.9075
|
||
|
|
1 (B2g) A 7 (Ag ) B 0.2582
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 11 (Au) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1u R^2 = 4.78237e-07
|
||
|
|
|
||
|
|
Total energy: -154.1267079532 a.u.
|
||
|
|
Excitation energy: 6.715053 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 = 0.9311, V2^2 = 0.0689
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B3u) A 1 (B3g) B -0.5248
|
||
|
|
3 (B2u) A 1 (B2g) B 0.5248
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 12 (Au) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1u R^2 = 9.83807e-04
|
||
|
|
|
||
|
|
Total energy: -154.1242376050 a.u.
|
||
|
|
Excitation energy: 6.782275 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.9255, V2^2 = 0.0745
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B2g) B 0.6297
|
||
|
|
3 (B3u) A 1 (B3g) B 0.6297
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 13 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3g R^2 = 5.71684e-07
|
||
|
|
|
||
|
|
Total energy: -154.1093668361 a.u.
|
||
|
|
Excitation energy: 7.186929 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 = 0.9341, V2^2 = 0.0659
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1g) A 1 (B3g) B 0.9261
|
||
|
|
1 (B1g) A 2 (B3g) B -0.1694
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 14 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2g R^2 = 5.72011e-07
|
||
|
|
|
||
|
|
Total energy: -154.1093668361 a.u.
|
||
|
|
Excitation energy: 7.186929 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 = 0.9341, V2^2 = 0.0659
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1g) A 1 (B2g) B -0.9261
|
||
|
|
1 (B1g) A 2 (B2g) B -0.1694
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 15 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3u R^2 = 8.84518e-07
|
||
|
|
|
||
|
|
Total energy: -154.0863160418 a.u.
|
||
|
|
Excitation energy: 7.814173 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 = 0.8992, V2^2 = 0.1008
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1u) A 1 (B3g) B -0.7254
|
||
|
|
1 (B3g) A 2 (B1u) B -0.5802
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 16 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2u R^2 = 8.84518e-07
|
||
|
|
|
||
|
|
Total energy: -154.0863160418 a.u.
|
||
|
|
Excitation energy: 7.814173 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 = 0.8992, V2^2 = 0.1008
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1u) A 1 (B2g) B -0.7254
|
||
|
|
1 (B2g) A 2 (B1u) B -0.5802
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 4539.59 s wall 35575.59 s
|
||
|
|
================================================================================
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289
|
||
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357
|
||
|
|
6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag
|
||
|
|
0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491
|
||
|
|
2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u
|
||
|
|
0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648
|
||
|
|
10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u
|
||
|
|
0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962
|
||
|
|
4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag
|
||
|
|
1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198
|
||
|
|
14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g
|
||
|
|
1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425
|
||
|
|
7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u
|
||
|
|
1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816
|
||
|
|
2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g
|
||
|
|
1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427
|
||
|
|
18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g
|
||
|
|
2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752
|
||
|
|
6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u
|
||
|
|
2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034
|
||
|
|
10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u
|
||
|
|
3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316
|
||
|
|
17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g
|
||
|
|
3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390
|
||
|
|
8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g
|
||
|
|
3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586
|
||
|
|
14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag
|
||
|
|
3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921
|
||
|
|
13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g
|
||
|
|
3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200
|
||
|
|
11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u
|
||
|
|
4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424
|
||
|
|
15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g
|
||
|
|
4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797
|
||
|
|
32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g
|
||
|
|
4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427
|
||
|
|
34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u
|
||
|
|
5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043
|
||
|
|
27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u
|
||
|
|
6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437
|
||
|
|
20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u
|
||
|
|
14.230
|
||
|
|
40 Ag
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||
|
|
-0.688 -0.533 -0.505 -0.505 -0.382
|
||
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306
|
||
|
|
1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u
|
||
|
|
0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522
|
||
|
|
5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u
|
||
|
|
0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652
|
||
|
|
2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag
|
||
|
|
0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920
|
||
|
|
8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g
|
||
|
|
0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186
|
||
|
|
3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u
|
||
|
|
1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386
|
||
|
|
7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g
|
||
|
|
1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618
|
||
|
|
12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u
|
||
|
|
1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241
|
||
|
|
8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag
|
||
|
|
2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727
|
||
|
|
9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u
|
||
|
|
2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961
|
||
|
|
15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g
|
||
|
|
2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304
|
||
|
|
7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u
|
||
|
|
3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392
|
||
|
|
18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au
|
||
|
|
3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504
|
||
|
|
9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g
|
||
|
|
3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899
|
||
|
|
27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u
|
||
|
|
3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164
|
||
|
|
22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u
|
||
|
|
4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365
|
||
|
|
23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u
|
||
|
|
4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704
|
||
|
|
24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g
|
||
|
|
4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248
|
||
|
|
18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag
|
||
|
|
5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012
|
||
|
|
36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag
|
||
|
|
6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604
|
||
|
|
28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag
|
||
|
|
12.447 12.447 14.241
|
||
|
|
30 B3u 30 B2u 40 Ag
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.177395 0.542097
|
||
|
|
2 C -0.177395 0.542097
|
||
|
|
3 C -0.177395 0.542097
|
||
|
|
4 C -0.177395 0.542097
|
||
|
|
5 H 0.177395 -0.042097
|
||
|
|
6 H 0.177395 -0.042097
|
||
|
|
7 H 0.177395 -0.042097
|
||
|
|
8 H 0.177395 -0.042097
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.5007 XY -0.0000 YY -21.5007
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.3636
|
||
|
|
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 -106.5499 XXXY -0.0000 XXYY -44.7104
|
||
|
|
XYYY -0.0000 YYYY -106.5499 XXXZ 0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -29.5932 XYZZ -0.0000 YYZZ -29.5932
|
||
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.8913
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedJan622:05:012021WedJan622:05:012021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.704688\\@
|
||
|
|
|
||
|
|
Total job time: 35594.42s(wall), 4557.48s(cpu)
|
||
|
|
Wed Jan 6 22:05:01 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|