1266 lines
70 KiB
Plaintext
1266 lines
70 KiB
Plaintext
|
|
||
|
|
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz.inp
|
||
|
|
qchem AVDZ/CBD_sf_adc2_avdz.inp_5604.0 /mnt/beegfs/tmpdir/qchem5604/ 0
|
||
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz.inp_5604.0 /mnt/beegfs/tmpdir/qchem5604/
|
||
|
|
Welcome to Q-Chem
|
||
|
|
A Quantum Leap Into The Future Of Chemistry
|
||
|
|
|
||
|
|
|
||
|
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||
|
|
|
||
|
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||
|
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||
|
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||
|
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||
|
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||
|
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||
|
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||
|
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||
|
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||
|
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||
|
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||
|
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||
|
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||
|
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||
|
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||
|
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||
|
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||
|
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||
|
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||
|
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||
|
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||
|
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||
|
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||
|
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||
|
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||
|
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||
|
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||
|
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||
|
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||
|
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||
|
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||
|
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||
|
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||
|
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||
|
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||
|
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||
|
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||
|
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||
|
|
P. M. W. Gill, M. Head-Gordon
|
||
|
|
|
||
|
|
Contributors to earlier versions of Q-Chem not listed above:
|
||
|
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||
|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||
|
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||
|
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||
|
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||
|
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||
|
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||
|
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||
|
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||
|
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||
|
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||
|
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||
|
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||
|
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||
|
|
|
||
|
|
Please cite Q-Chem as follows:
|
||
|
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||
|
|
DOI: 10.1080/00268976.2014.952696
|
||
|
|
|
||
|
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
||
|
|
|
||
|
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||
|
|
http://arma.sourceforge.net/
|
||
|
|
|
||
|
|
Q-Chem begins on Tue Jan 26 09:04:45 2021
|
||
|
|
|
||
|
|
Host:
|
||
|
|
0
|
||
|
|
|
||
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem5604//
|
||
|
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||
|
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||
|
|
MEM_TOTAL 5000
|
||
|
|
NAlpha2: 30
|
||
|
|
NElect 28
|
||
|
|
Mult 3
|
||
|
|
|
||
|
|
Checking the input file for inconsistencies... ...done.
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
User input:
|
||
|
|
--------------------------------------------------------------
|
||
|
|
$comment
|
||
|
|
SF-ADC2-X
|
||
|
|
$end
|
||
|
|
|
||
|
|
$molecule
|
||
|
|
0 3
|
||
|
|
C -0.78248546 -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(2)-X
|
||
|
|
BASIS = aug-cc-pVDZ
|
||
|
|
MEM_TOTAL = 4000
|
||
|
|
MEM_STATIC = 100
|
||
|
|
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
|
||
|
|
Requested basis set is aug-cc-pVDZ
|
||
|
|
There are 56 shells and 128 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 1596 shell pairs
|
||
|
|
There are 8396 function pairs ( 9496 Cartesian)
|
||
|
|
Smallest overlap matrix eigenvalue = 1.04E-05
|
||
|
|
|
||
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||
|
|
|
||
|
|
Standard Electronic Orientation quadrupole field applied
|
||
|
|
Nucleus-field energy = 0.0000000022 hartrees
|
||
|
|
Guess from superposition of atomic densities
|
||
|
|
Warning: Energy on first SCF cycle will be non-variational
|
||
|
|
SAD guess density has 28.000000 electrons
|
||
|
|
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 -155.1272444610 5.50E-02
|
||
|
|
2 -153.5858978626 3.46E-03
|
||
|
|
3 -153.6286938828 8.60E-04
|
||
|
|
4 -153.6322892345 2.19E-04
|
||
|
|
5 -153.6324849382 3.94E-05
|
||
|
|
6 -153.6325226830 8.51E-06
|
||
|
|
7 -153.6325336843 3.10E-06
|
||
|
|
8 -153.6325382341 1.20E-06
|
||
|
|
9 -153.6325391486 2.87E-07
|
||
|
|
10 -153.6325392118 5.63E-08
|
||
|
|
11 -153.6325392171 1.42E-08
|
||
|
|
12 -153.6325392165 3.17E-09 Convergence criterion met
|
||
|
|
---------------------------------------
|
||
|
|
<S^2> = 2.0178
|
||
|
|
SCF time: CPU 4.95 s wall 5.63 s
|
||
|
|
SCF energy in the final basis set = -153.63253922
|
||
|
|
Total energy in the final basis set = -153.63253922
|
||
|
|
================================================================================
|
||
|
|
| |
|
||
|
|
| 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 --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.6325392165 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 101.860240, 85.028933, 20.919621]
|
||
|
|
Total <r^2> [a.u.]: 207.808794
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.5315795968 a.u.
|
||
|
|
Total energy: -154.1641188133 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 102.267870, 85.281360, 20.763356]
|
||
|
|
Total <r^2> [a.u.]: 208.312586
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.233e-01 4.648e-01 0.1575 n n Guess.
|
||
|
|
1 4 0 1.503e-01 2.204e-01 0.0134 n n
|
||
|
|
2 6 0 4.967e-02 7.347e-02 -0.0127 n n
|
||
|
|
3 8 0 2.294e-02 3.356e-02 -0.0178 n n
|
||
|
|
4 10 0 6.468e-03 9.341e-03 -0.0184 n n
|
||
|
|
5 4 0 2.264e-03 3.396e-03 -0.0184 n n Subspace collapsed.
|
||
|
|
6 6 0 9.414e-04 1.468e-03 -0.0184 n n
|
||
|
|
7 8 0 3.677e-04 5.571e-04 -0.0184 n n
|
||
|
|
8 10 0 1.249e-04 1.837e-04 -0.0184 n n
|
||
|
|
9 4 0 5.042e-05 7.324e-05 -0.0184 n n Subspace collapsed.
|
||
|
|
10 6 0 2.404e-05 3.514e-05 -0.0184 n n
|
||
|
|
11 8 0 9.664e-06 1.517e-05 -0.0184 n n
|
||
|
|
12 10 0 4.000e-06 6.232e-06 -0.0184 n n
|
||
|
|
13 4 0 1.595e-06 2.513e-06 -0.0184 n n Subspace collapsed.
|
||
|
|
14 6 1 7.412e-07 1.190e-06 -0.0184 y n
|
||
|
|
15 8 2 2.770e-07 4.657e-07 -0.0184 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0184 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0373 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.341e-01 4.810e-01 0.0936 n n Guess.
|
||
|
|
1 4 0 1.614e-01 2.803e-01 -0.0535 n n
|
||
|
|
2 6 0 7.217e-02 1.325e-01 -0.0719 n n
|
||
|
|
3 8 0 3.391e-02 6.542e-02 -0.0742 n n
|
||
|
|
4 10 0 1.110e-02 2.136e-02 -0.0744 n n
|
||
|
|
5 4 0 4.222e-03 8.091e-03 -0.0744 n n Subspace collapsed.
|
||
|
|
6 6 0 2.342e-03 4.522e-03 -0.0744 n n
|
||
|
|
7 8 0 1.718e-03 3.421e-03 -0.0744 n n
|
||
|
|
8 10 0 6.800e-04 1.356e-03 -0.0744 n n
|
||
|
|
9 4 0 3.660e-04 7.312e-04 -0.0744 n n Subspace collapsed.
|
||
|
|
10 6 0 2.297e-04 4.591e-04 -0.0744 n n
|
||
|
|
11 8 0 1.217e-04 2.434e-04 -0.0744 n n
|
||
|
|
12 10 0 5.741e-05 1.148e-04 -0.0744 n n
|
||
|
|
13 4 1 2.356e-05 4.711e-05 -0.0744 y n Subspace collapsed.
|
||
|
|
14 6 1 1.276e-05 2.551e-05 -0.0744 y n
|
||
|
|
15 8 1 8.285e-06 1.657e-05 -0.0744 y n
|
||
|
|
16 10 1 3.844e-06 7.689e-06 -0.0744 y n
|
||
|
|
17 4 1 1.974e-06 3.948e-06 -0.0744 y n Subspace collapsed.
|
||
|
|
18 6 1 1.307e-06 2.613e-06 -0.0744 y n
|
||
|
|
19 8 1 6.500e-07 1.300e-06 -0.0744 y n
|
||
|
|
20 10 2 3.074e-07 6.148e-07 -0.0744 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0744 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0608 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.585e-01 3.877e-01 0.2677 n n Guess.
|
||
|
|
1 4 0 9.023e-02 1.376e-01 0.1768 n n
|
||
|
|
2 6 0 3.181e-02 4.608e-02 0.1674 n n
|
||
|
|
3 8 0 2.590e-02 4.018e-02 0.1632 n n
|
||
|
|
4 10 0 1.311e-02 2.126e-02 0.1612 n n
|
||
|
|
5 4 0 6.089e-03 9.556e-03 0.1609 n n Subspace collapsed.
|
||
|
|
6 6 0 3.639e-03 5.734e-03 0.1607 n n
|
||
|
|
7 8 0 2.423e-03 3.943e-03 0.1607 n n
|
||
|
|
8 10 0 1.394e-03 2.246e-03 0.1607 n n
|
||
|
|
9 4 0 8.480e-04 1.367e-03 0.1607 n n Subspace collapsed.
|
||
|
|
10 6 0 1.285e-03 2.332e-03 0.1607 n n
|
||
|
|
11 8 0 1.758e-03 3.400e-03 0.1607 n n
|
||
|
|
12 10 0 5.723e-03 1.143e-02 0.1607 n n
|
||
|
|
13 4 0 3.121e-03 6.233e-03 0.1607 n n Subspace collapsed.
|
||
|
|
14 6 0 3.948e-03 7.892e-03 0.1607 n n
|
||
|
|
15 8 0 2.723e-03 5.443e-03 0.1607 n n
|
||
|
|
16 10 0 3.275e-03 6.547e-03 0.1607 n n
|
||
|
|
17 4 0 2.429e-03 4.856e-03 0.1607 n n Subspace collapsed.
|
||
|
|
18 6 0 3.946e-03 7.891e-03 0.1607 n n
|
||
|
|
19 8 0 3.975e-03 7.949e-03 0.1607 n n
|
||
|
|
20 10 0 9.951e-03 1.990e-02 0.1607 n n
|
||
|
|
21 4 0 4.567e-03 9.135e-03 0.1607 n n Subspace collapsed.
|
||
|
|
22 6 0 5.763e-03 1.153e-02 0.1607 n n
|
||
|
|
23 8 0 3.673e-03 7.346e-03 0.1607 n n
|
||
|
|
24 10 0 4.862e-03 9.723e-03 0.1607 n n
|
||
|
|
25 4 0 3.391e-03 6.783e-03 0.1607 n n Subspace collapsed.
|
||
|
|
26 6 0 5.697e-03 1.139e-02 0.1607 n n
|
||
|
|
27 8 0 4.901e-03 9.802e-03 0.1607 n n
|
||
|
|
28 10 0 1.019e-02 2.037e-02 0.1607 n n
|
||
|
|
29 4 0 4.581e-03 9.163e-03 0.1607 n n Subspace collapsed.
|
||
|
|
30 6 0 5.417e-03 1.083e-02 0.1607 n n
|
||
|
|
31 8 0 3.177e-03 6.353e-03 0.1607 n n
|
||
|
|
32 10 0 4.082e-03 8.163e-03 0.1607 n n
|
||
|
|
33 4 0 2.903e-03 5.806e-03 0.1607 n n Subspace collapsed.
|
||
|
|
34 6 0 4.612e-03 9.223e-03 0.1607 n n
|
||
|
|
35 8 0 3.935e-03 7.871e-03 0.1607 n n
|
||
|
|
36 10 0 6.921e-03 1.384e-02 0.1607 n n
|
||
|
|
37 4 1 3.255e-03 6.510e-03 0.1607 y n Subspace collapsed.
|
||
|
|
38 6 1 3.463e-03 6.926e-03 0.1607 y n
|
||
|
|
39 8 1 2.004e-03 4.008e-03 0.1607 y n
|
||
|
|
40 10 1 2.580e-03 5.161e-03 0.1607 y n
|
||
|
|
41 4 1 1.840e-03 3.680e-03 0.1607 y n Subspace collapsed.
|
||
|
|
42 6 1 2.871e-03 5.743e-03 0.1607 y n
|
||
|
|
43 8 1 2.384e-03 4.768e-03 0.1607 y n
|
||
|
|
44 10 1 4.069e-03 8.138e-03 0.1607 y n
|
||
|
|
45 4 1 1.913e-03 3.825e-03 0.1607 y n Subspace collapsed.
|
||
|
|
46 6 1 1.978e-03 3.956e-03 0.1607 y n
|
||
|
|
47 8 1 1.147e-03 2.295e-03 0.1607 y n
|
||
|
|
48 10 1 1.468e-03 2.936e-03 0.1607 y n
|
||
|
|
49 4 1 1.056e-03 2.112e-03 0.1607 y n Subspace collapsed.
|
||
|
|
50 6 1 1.627e-03 3.255e-03 0.1607 y n
|
||
|
|
51 8 1 1.346e-03 2.693e-03 0.1607 y n
|
||
|
|
52 10 1 2.266e-03 4.533e-03 0.1607 y n
|
||
|
|
53 4 1 1.067e-03 2.135e-03 0.1607 y n Subspace collapsed.
|
||
|
|
54 6 1 1.090e-03 2.181e-03 0.1607 y n
|
||
|
|
55 8 1 6.383e-04 1.277e-03 0.1607 y n
|
||
|
|
56 10 1 8.073e-04 1.615e-03 0.1607 y n
|
||
|
|
57 4 1 5.861e-04 1.172e-03 0.1607 y n Subspace collapsed.
|
||
|
|
58 6 1 8.944e-04 1.789e-03 0.1607 y n
|
||
|
|
59 8 1 7.411e-04 1.482e-03 0.1607 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1607 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1788 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.491e-01 3.566e-01 0.2245 n n Guess.
|
||
|
|
1 4 0 8.252e-02 1.184e-01 0.1299 n n
|
||
|
|
2 6 0 3.173e-02 4.932e-02 0.1206 n n
|
||
|
|
3 8 0 1.596e-02 2.551e-02 0.1180 n n
|
||
|
|
4 10 0 6.498e-03 9.687e-03 0.1175 n n
|
||
|
|
5 4 0 3.004e-03 4.545e-03 0.1174 n n Subspace collapsed.
|
||
|
|
6 6 0 1.052e-02 2.094e-02 0.1174 n n
|
||
|
|
7 8 0 4.903e-02 9.805e-02 0.1174 n n
|
||
|
|
8 10 0 2.943e-02 5.885e-02 0.1174 n n
|
||
|
|
9 4 0 2.196e-02 4.391e-02 0.1174 n n Subspace collapsed.
|
||
|
|
10 6 0 1.903e-02 3.806e-02 0.1174 n n
|
||
|
|
11 8 0 1.142e-02 2.284e-02 0.1174 n n
|
||
|
|
12 10 0 5.382e-03 1.076e-02 0.1174 n n
|
||
|
|
13 4 0 3.333e-03 6.665e-03 0.1174 n n Subspace collapsed.
|
||
|
|
14 6 0 2.395e-03 4.790e-03 0.1174 n n
|
||
|
|
15 8 0 1.187e-03 2.373e-03 0.1174 n n
|
||
|
|
16 10 0 8.843e-04 1.769e-03 0.1174 n n
|
||
|
|
17 4 0 6.220e-04 1.244e-03 0.1174 n n Subspace collapsed.
|
||
|
|
18 6 0 6.508e-04 1.302e-03 0.1174 n n
|
||
|
|
19 8 0 2.742e-04 5.484e-04 0.1174 n n
|
||
|
|
20 10 0 1.990e-04 3.981e-04 0.1174 n n
|
||
|
|
21 4 0 1.132e-04 2.264e-04 0.1174 n n Subspace collapsed.
|
||
|
|
22 6 0 9.593e-05 1.919e-04 0.1174 n n
|
||
|
|
23 8 1 4.085e-05 8.169e-05 0.1174 y n
|
||
|
|
24 10 1 3.148e-05 6.295e-05 0.1174 y n
|
||
|
|
25 4 1 2.271e-05 4.542e-05 0.1174 y n Subspace collapsed.
|
||
|
|
26 6 1 2.286e-05 4.573e-05 0.1174 y n
|
||
|
|
27 8 1 9.208e-06 1.842e-05 0.1174 y n
|
||
|
|
28 10 1 8.238e-06 1.648e-05 0.1174 y n
|
||
|
|
29 4 1 3.959e-06 7.918e-06 0.1174 y n Subspace collapsed.
|
||
|
|
30 6 1 3.515e-06 7.030e-06 0.1174 y n
|
||
|
|
31 8 1 1.556e-06 3.113e-06 0.1174 y n
|
||
|
|
32 10 1 1.167e-06 2.334e-06 0.1174 y n
|
||
|
|
33 4 1 8.329e-07 1.666e-06 0.1174 y n Subspace collapsed.
|
||
|
|
34 6 1 7.348e-07 1.470e-06 0.1174 y n
|
||
|
|
35 8 2 3.725e-07 7.449e-07 0.1174 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1174 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1332 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep Au ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.505e-01 3.562e-01 0.2372 n n Guess.
|
||
|
|
1 4 0 1.107e-01 1.916e-01 0.1401 n n
|
||
|
|
2 6 0 3.954e-02 6.683e-02 0.1309 n n
|
||
|
|
3 8 0 3.894e-02 6.998e-02 0.1277 n n
|
||
|
|
4 10 0 2.390e-02 4.547e-02 0.1266 n n
|
||
|
|
5 4 0 2.378e-02 4.652e-02 0.1264 n n Subspace collapsed.
|
||
|
|
6 6 0 4.667e-02 9.277e-02 0.1263 n n
|
||
|
|
7 8 0 4.755e-02 9.421e-02 0.1260 n n
|
||
|
|
8 10 0 2.114e-02 4.118e-02 0.1257 n n
|
||
|
|
9 4 0 1.402e-02 2.704e-02 0.1256 n n Subspace collapsed.
|
||
|
|
10 6 0 1.578e-02 3.008e-02 0.1255 n n
|
||
|
|
11 8 0 1.300e-02 2.457e-02 0.1253 n n
|
||
|
|
12 10 0 1.173e-02 2.209e-02 0.1252 n n
|
||
|
|
13 4 0 6.222e-03 1.164e-02 0.1252 n n Subspace collapsed.
|
||
|
|
14 6 0 5.036e-03 9.410e-03 0.1251 n n
|
||
|
|
15 8 0 3.793e-03 7.137e-03 0.1251 n n
|
||
|
|
16 10 0 3.017e-03 5.721e-03 0.1251 n n
|
||
|
|
17 4 0 1.830e-03 3.469e-03 0.1251 n n Subspace collapsed.
|
||
|
|
18 6 0 2.102e-03 4.006e-03 0.1251 n n
|
||
|
|
19 8 0 1.804e-03 3.469e-03 0.1251 n n
|
||
|
|
20 10 0 1.478e-03 2.852e-03 0.1251 n n
|
||
|
|
21 4 0 9.320e-04 1.802e-03 0.1251 n n Subspace collapsed.
|
||
|
|
22 6 0 8.962e-04 1.739e-03 0.1251 n n
|
||
|
|
23 8 0 5.509e-04 1.074e-03 0.1251 n n
|
||
|
|
24 10 0 4.811e-04 9.404e-04 0.1251 n n
|
||
|
|
25 4 0 3.222e-04 6.304e-04 0.1251 n n Subspace collapsed.
|
||
|
|
26 6 0 4.084e-04 8.012e-04 0.1251 n n
|
||
|
|
27 8 0 2.856e-04 5.620e-04 0.1251 n n
|
||
|
|
28 10 0 2.739e-04 5.405e-04 0.1251 n n
|
||
|
|
29 4 0 1.654e-04 3.264e-04 0.1251 n n Subspace collapsed.
|
||
|
|
30 6 0 1.718e-04 3.395e-04 0.1251 n n
|
||
|
|
31 8 0 9.625e-05 1.906e-04 0.1251 n n
|
||
|
|
32 10 0 9.471e-05 1.877e-04 0.1251 n n
|
||
|
|
33 4 0 6.348e-05 1.259e-04 0.1251 n n Subspace collapsed.
|
||
|
|
34 6 0 8.177e-05 1.623e-04 0.1251 n n
|
||
|
|
35 8 0 5.059e-05 1.005e-04 0.1251 n n
|
||
|
|
36 10 0 6.604e-05 1.314e-04 0.1251 n n
|
||
|
|
37 4 0 3.135e-05 6.237e-05 0.1251 n n Subspace collapsed.
|
||
|
|
38 6 0 3.524e-05 7.015e-05 0.1251 n n
|
||
|
|
39 8 0 1.937e-05 3.859e-05 0.1251 n n
|
||
|
|
40 10 0 1.971e-05 3.928e-05 0.1251 n n
|
||
|
|
41 4 0 1.382e-05 2.754e-05 0.1251 n n Subspace collapsed.
|
||
|
|
42 6 0 1.661e-05 3.312e-05 0.1251 n n
|
||
|
|
43 8 0 1.047e-05 2.088e-05 0.1251 n n
|
||
|
|
44 10 0 1.512e-05 3.018e-05 0.1251 n n
|
||
|
|
45 4 1 6.860e-06 1.369e-05 0.1251 y n Subspace collapsed.
|
||
|
|
46 6 1 7.390e-06 1.475e-05 0.1251 y n
|
||
|
|
47 8 1 4.405e-06 8.796e-06 0.1251 y n
|
||
|
|
48 10 1 4.705e-06 9.396e-06 0.1251 y n
|
||
|
|
49 4 1 3.165e-06 6.320e-06 0.1251 y n Subspace collapsed.
|
||
|
|
50 6 1 3.540e-06 7.071e-06 0.1251 y n
|
||
|
|
51 8 1 2.422e-06 4.839e-06 0.1251 y n
|
||
|
|
52 10 1 3.202e-06 6.398e-06 0.1251 y n
|
||
|
|
53 4 1 1.664e-06 3.324e-06 0.1251 y n Subspace collapsed.
|
||
|
|
54 6 1 1.628e-06 3.253e-06 0.1251 y n
|
||
|
|
55 8 1 1.073e-06 2.145e-06 0.1251 y n
|
||
|
|
56 10 1 1.219e-06 2.436e-06 0.1251 y n
|
||
|
|
57 4 1 7.383e-07 1.476e-06 0.1251 y n Subspace collapsed.
|
||
|
|
58 6 1 8.517e-07 1.702e-06 0.1251 y n
|
||
|
|
59 8 1 5.776e-07 1.155e-06 0.1251 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1251 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1306 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.464e-01 3.486e-01 0.2369 n n Guess.
|
||
|
|
1 4 0 7.246e-02 1.083e-01 0.1436 n n
|
||
|
|
2 6 0 2.588e-02 3.865e-02 0.1367 n n
|
||
|
|
3 8 0 1.684e-02 2.462e-02 0.1348 n n
|
||
|
|
4 10 0 8.431e-03 1.345e-02 0.1343 n n
|
||
|
|
5 4 0 5.290e-03 9.440e-03 0.1342 n n Subspace collapsed.
|
||
|
|
6 6 0 9.725e-02 1.945e-01 0.1342 n n
|
||
|
|
7 8 0 3.792e-02 7.581e-02 0.1342 n n
|
||
|
|
8 10 0 1.748e-02 3.494e-02 0.1342 n n
|
||
|
|
9 4 0 1.015e-02 2.030e-02 0.1342 n n Subspace collapsed.
|
||
|
|
10 6 0 1.012e-02 2.023e-02 0.1342 n n
|
||
|
|
11 8 0 5.715e-03 1.142e-02 0.1342 n n
|
||
|
|
12 10 0 3.664e-03 7.326e-03 0.1342 n n
|
||
|
|
13 4 0 1.786e-03 3.571e-03 0.1342 n n Subspace collapsed.
|
||
|
|
14 6 0 1.624e-03 3.248e-03 0.1342 n n
|
||
|
|
15 8 0 8.611e-04 1.722e-03 0.1342 n n
|
||
|
|
16 10 0 7.994e-04 1.599e-03 0.1342 n n
|
||
|
|
17 4 0 4.146e-04 8.291e-04 0.1342 n n Subspace collapsed.
|
||
|
|
18 6 0 4.420e-04 8.840e-04 0.1342 n n
|
||
|
|
19 8 0 2.306e-04 4.612e-04 0.1342 n n
|
||
|
|
20 10 0 2.110e-04 4.220e-04 0.1342 n n
|
||
|
|
21 4 0 1.084e-04 2.168e-04 0.1342 n n Subspace collapsed.
|
||
|
|
22 6 0 1.037e-04 2.075e-04 0.1342 n n
|
||
|
|
23 8 1 5.662e-05 1.132e-04 0.1342 y n
|
||
|
|
24 10 1 6.012e-05 1.202e-04 0.1342 y n
|
||
|
|
25 4 1 2.995e-05 5.989e-05 0.1342 y n Subspace collapsed.
|
||
|
|
26 6 1 3.019e-05 6.038e-05 0.1342 y n
|
||
|
|
27 8 1 1.559e-05 3.118e-05 0.1342 y n
|
||
|
|
28 10 1 1.605e-05 3.210e-05 0.1342 y n
|
||
|
|
29 4 1 8.418e-06 1.684e-05 0.1342 y n Subspace collapsed.
|
||
|
|
30 6 1 8.320e-06 1.664e-05 0.1342 y n
|
||
|
|
31 8 1 4.887e-06 9.775e-06 0.1342 y n
|
||
|
|
32 10 1 5.408e-06 1.082e-05 0.1342 y n
|
||
|
|
33 4 1 2.619e-06 5.238e-06 0.1342 y n Subspace collapsed.
|
||
|
|
34 6 1 2.487e-06 4.973e-06 0.1342 y n
|
||
|
|
35 8 1 1.391e-06 2.781e-06 0.1342 y n
|
||
|
|
36 10 1 1.497e-06 2.993e-06 0.1342 y n
|
||
|
|
37 4 1 7.789e-07 1.558e-06 0.1342 y n Subspace collapsed.
|
||
|
|
38 6 1 7.691e-07 1.538e-06 0.1342 y n
|
||
|
|
39 8 2 4.750e-07 9.499e-07 0.1342 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1342 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1511 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.669e-01 3.936e-01 0.2605 n n Guess.
|
||
|
|
1 4 0 1.351e-01 2.523e-01 0.1710 n n
|
||
|
|
2 6 0 7.288e-02 1.406e-01 0.1628 n n
|
||
|
|
3 8 0 7.250e-02 1.441e-01 0.1613 n n
|
||
|
|
4 10 0 3.979e-02 7.894e-02 0.1610 n n
|
||
|
|
5 4 0 2.543e-02 4.984e-02 0.1608 n n Subspace collapsed.
|
||
|
|
6 6 0 2.054e-02 3.802e-02 0.1604 n n
|
||
|
|
7 8 0 1.272e-02 1.983e-02 0.1598 n n
|
||
|
|
8 10 0 6.340e-03 9.329e-03 0.1596 n n
|
||
|
|
9 4 0 2.994e-03 4.463e-03 0.1595 n n Subspace collapsed.
|
||
|
|
10 6 0 2.044e-03 3.627e-03 0.1595 n n
|
||
|
|
11 8 0 1.124e-03 2.028e-03 0.1595 n n
|
||
|
|
12 10 0 1.029e-03 1.934e-03 0.1595 n n
|
||
|
|
13 4 0 6.080e-04 1.158e-03 0.1595 n n Subspace collapsed.
|
||
|
|
14 6 0 8.067e-04 1.563e-03 0.1595 n n
|
||
|
|
15 8 0 4.808e-04 9.344e-04 0.1595 n n
|
||
|
|
16 10 0 4.442e-04 8.730e-04 0.1595 n n
|
||
|
|
17 4 0 2.745e-04 5.429e-04 0.1595 n n Subspace collapsed.
|
||
|
|
18 6 0 3.291e-04 6.529e-04 0.1595 n n
|
||
|
|
19 8 0 1.780e-04 3.533e-04 0.1595 n n
|
||
|
|
20 10 0 1.960e-04 3.893e-04 0.1595 n n
|
||
|
|
21 4 0 1.063e-04 2.112e-04 0.1595 n n Subspace collapsed.
|
||
|
|
22 6 0 1.443e-04 2.869e-04 0.1595 n n
|
||
|
|
23 8 0 8.416e-05 1.673e-04 0.1595 n n
|
||
|
|
24 10 0 9.457e-05 1.881e-04 0.1595 n n
|
||
|
|
25 4 0 5.088e-05 1.012e-04 0.1595 n n Subspace collapsed.
|
||
|
|
26 6 0 6.381e-05 1.270e-04 0.1595 n n
|
||
|
|
27 8 0 3.438e-05 6.844e-05 0.1595 n n
|
||
|
|
28 10 0 3.986e-05 7.938e-05 0.1595 n n
|
||
|
|
29 4 0 2.111e-05 4.205e-05 0.1595 n n Subspace collapsed.
|
||
|
|
30 6 0 2.893e-05 5.762e-05 0.1595 n n
|
||
|
|
31 8 0 1.616e-05 3.221e-05 0.1595 n n
|
||
|
|
32 10 0 2.085e-05 4.157e-05 0.1595 n n
|
||
|
|
33 4 0 9.472e-06 1.888e-05 0.1595 n n Subspace collapsed.
|
||
|
|
34 6 0 1.227e-05 2.445e-05 0.1595 n n
|
||
|
|
35 8 0 6.694e-06 1.335e-05 0.1595 n n
|
||
|
|
36 10 0 7.193e-06 1.435e-05 0.1595 n n
|
||
|
|
37 4 1 4.055e-06 8.088e-06 0.1595 y n Subspace collapsed.
|
||
|
|
38 6 1 5.174e-06 1.032e-05 0.1595 y n
|
||
|
|
39 8 1 2.896e-06 5.778e-06 0.1595 y n
|
||
|
|
40 10 1 3.773e-06 7.530e-06 0.1595 y n
|
||
|
|
41 4 1 1.708e-06 3.410e-06 0.1595 y n Subspace collapsed.
|
||
|
|
42 6 1 2.344e-06 4.679e-06 0.1595 y n
|
||
|
|
43 8 1 1.220e-06 2.435e-06 0.1595 y n
|
||
|
|
44 10 1 1.317e-06 2.630e-06 0.1595 y n
|
||
|
|
45 4 1 7.792e-07 1.556e-06 0.1595 y n Subspace collapsed.
|
||
|
|
46 6 1 1.075e-06 2.146e-06 0.1595 y n
|
||
|
|
47 8 1 5.093e-07 1.017e-06 0.1595 y n
|
||
|
|
48 10 1 6.795e-07 1.357e-06 0.1595 y n
|
||
|
|
49 4 2 3.102e-07 6.195e-07 0.1595 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1595 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1619 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.664e-01 3.978e-01 0.3249 n n Guess.
|
||
|
|
1 4 0 1.410e-01 2.262e-01 0.2417 n n
|
||
|
|
2 6 0 7.633e-02 1.374e-01 0.1900 n n
|
||
|
|
3 8 0 8.855e-02 1.688e-01 0.1341 n n
|
||
|
|
4 10 0 6.366e-02 9.419e-02 0.0994 n n
|
||
|
|
5 4 0 3.362e-02 5.065e-02 0.0919 n n Subspace collapsed.
|
||
|
|
6 6 0 3.225e-02 5.746e-02 0.0884 n n
|
||
|
|
7 8 0 2.276e-02 4.250e-02 0.0872 n n
|
||
|
|
8 10 0 2.064e-02 4.031e-02 0.0869 n n
|
||
|
|
9 4 0 1.118e-02 2.203e-02 0.0869 n n Subspace collapsed.
|
||
|
|
10 6 0 1.003e-02 1.997e-02 0.0869 n n
|
||
|
|
11 8 0 7.760e-03 1.550e-02 0.0869 n n
|
||
|
|
12 10 0 1.236e-02 2.472e-02 0.0869 n n
|
||
|
|
13 4 0 5.970e-03 1.194e-02 0.0869 n n Subspace collapsed.
|
||
|
|
14 6 0 1.271e-02 2.541e-02 0.0869 n n
|
||
|
|
15 8 0 1.204e-02 2.408e-02 0.0869 n n
|
||
|
|
16 10 0 1.881e-02 3.763e-02 0.0869 n n
|
||
|
|
17 4 0 9.274e-03 1.855e-02 0.0869 n n Subspace collapsed.
|
||
|
|
18 6 0 1.004e-02 2.008e-02 0.0869 n n
|
||
|
|
19 8 0 4.809e-03 9.618e-03 0.0869 n n
|
||
|
|
20 10 0 7.098e-03 1.420e-02 0.0869 n n
|
||
|
|
21 4 0 3.663e-03 7.326e-03 0.0869 n n Subspace collapsed.
|
||
|
|
22 6 0 7.380e-03 1.476e-02 0.0869 n n
|
||
|
|
23 8 1 5.132e-03 1.026e-02 0.0869 y n
|
||
|
|
24 10 1 6.230e-03 1.246e-02 0.0869 y n
|
||
|
|
25 4 1 2.987e-03 5.973e-03 0.0869 y n Subspace collapsed.
|
||
|
|
26 6 1 3.419e-03 6.839e-03 0.0869 y n
|
||
|
|
27 8 1 1.507e-03 3.015e-03 0.0869 y n
|
||
|
|
28 10 1 2.058e-03 4.115e-03 0.0869 y n
|
||
|
|
29 4 1 1.168e-03 2.336e-03 0.0869 y n Subspace collapsed.
|
||
|
|
30 6 1 2.147e-03 4.295e-03 0.0869 y n
|
||
|
|
31 8 1 1.488e-03 2.976e-03 0.0869 y n
|
||
|
|
32 10 1 1.919e-03 3.838e-03 0.0869 y n
|
||
|
|
33 4 1 8.662e-04 1.732e-03 0.0869 y n Subspace collapsed.
|
||
|
|
34 6 1 9.124e-04 1.825e-03 0.0869 y n
|
||
|
|
35 8 1 4.573e-04 9.146e-04 0.0869 y n
|
||
|
|
36 10 1 5.334e-04 1.067e-03 0.0869 y n
|
||
|
|
37 4 1 3.396e-04 6.793e-04 0.0869 y n Subspace collapsed.
|
||
|
|
38 6 1 5.523e-04 1.105e-03 0.0869 y n
|
||
|
|
39 8 1 4.165e-04 8.330e-04 0.0869 y n
|
||
|
|
40 10 1 5.586e-04 1.117e-03 0.0869 y n
|
||
|
|
41 4 1 2.399e-04 4.799e-04 0.0869 y n Subspace collapsed.
|
||
|
|
42 6 1 2.330e-04 4.659e-04 0.0869 y n
|
||
|
|
43 8 1 1.271e-04 2.543e-04 0.0869 y n
|
||
|
|
44 10 1 1.435e-04 2.871e-04 0.0869 y n
|
||
|
|
45 4 1 9.526e-05 1.905e-04 0.0869 y n Subspace collapsed.
|
||
|
|
46 6 1 1.460e-04 2.919e-04 0.0869 y n
|
||
|
|
47 8 1 1.156e-04 2.312e-04 0.0869 y n
|
||
|
|
48 9 1 1.542e-04 3.085e-04 0.0869 y n
|
||
|
|
49 10 1 7.699e-05 1.540e-04 0.0869 y n
|
||
|
|
50 3 1 3.459e-05 6.918e-05 0.0869 y n Subspace collapsed.
|
||
|
|
51 4 1 1.953e-05 3.907e-05 0.0869 y n
|
||
|
|
52 5 1 1.435e-05 2.870e-05 0.0869 y n
|
||
|
|
53 6 1 8.971e-06 1.794e-05 0.0869 y n
|
||
|
|
54 7 1 7.861e-06 1.572e-05 0.0869 y n
|
||
|
|
55 8 1 5.812e-06 1.162e-05 0.0869 y n
|
||
|
|
56 9 1 5.599e-06 1.120e-05 0.0869 y n
|
||
|
|
57 10 1 5.287e-06 1.057e-05 0.0869 y n
|
||
|
|
58 3 1 2.752e-06 5.505e-06 0.0869 y n Subspace collapsed.
|
||
|
|
59 4 1 3.705e-06 7.409e-06 0.0869 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.0869 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1785 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 1.05968e-09
|
||
|
|
|
||
|
|
Total energy: -154.2385316773 a.u.
|
||
|
|
Excitation energy: -2.024877 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 = 0.9071, V2^2 = 0.0929
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B 0.8705
|
||
|
|
1 (B3g) A 2 (B2g) B -0.3249
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 3.00235e-07
|
||
|
|
|
||
|
|
Total energy: -154.1825303978 a.u.
|
||
|
|
Excitation energy: -0.501005 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 = 0.9018, V2^2 = 0.0982
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6274
|
||
|
|
1 (B3g) A 1 (B3g) B -0.5278
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 4.65669e-07
|
||
|
|
|
||
|
|
Total energy: -154.1268417543 a.u.
|
||
|
|
Excitation energy: 1.014360 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 = 0.8996, V2^2 = 0.1004
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6236
|
||
|
|
1 (B3g) A 1 (B3g) B 0.5714
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 6.14847e-07
|
||
|
|
|
||
|
|
Total energy: -154.1032722765 a.u.
|
||
|
|
Excitation energy: 1.655718 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 = 0.8287, V2^2 = 0.1713
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B 0.7218
|
||
|
|
1 (B2g) A 2 (B3g) B 0.5212
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 5 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2u R^2 = 2.99604e-13
|
||
|
|
|
||
|
|
Total energy: -154.0772553573 a.u.
|
||
|
|
Excitation energy: 2.363675 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 = 0.4109, V2^2 = 0.5891
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (Au ) B -0.3991
|
||
|
|
1 (B1u) A 1 (B2g) B 0.3943
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 6 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2g R^2 = 1.23843e-09
|
||
|
|
|
||
|
|
Total energy: -154.0467610097 a.u.
|
||
|
|
Excitation energy: 3.193468 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 = 0.9087, V2^2 = 0.0913
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 5 (Ag ) B 0.8887
|
||
|
|
1 (B3g) A 8 (Ag ) B 0.3261
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 7 (Au) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1u R^2 = 3.55499e-08
|
||
|
|
|
||
|
|
Total energy: -154.0390268667 a.u.
|
||
|
|
Excitation energy: 3.403925 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 = 0.8953, V2^2 = 0.1047
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B3u) B 0.6386
|
||
|
|
3 (B2u) A 1 (B2g) B 0.4480
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 8 (Au) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1u R^2 = 1.15465e-06
|
||
|
|
|
||
|
|
Total energy: -154.0335426922 a.u.
|
||
|
|
Excitation energy: 3.553157 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8464, V2^2 = 0.1536
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B2g) B 0.7244
|
||
|
|
1 (B3g) A 4 (B3u) B -0.4253
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 9 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2g R^2 = 7.44920e-07
|
||
|
|
|
||
|
|
Total energy: -154.0308769564 a.u.
|
||
|
|
Excitation energy: 3.625695 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 = 0.0031, V2^2 = 0.9969
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B 0.4131
|
||
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1855
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 10 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) Au R^2 = 6.55287e-10
|
||
|
|
|
||
|
|
Total energy: -154.0299388497 a.u.
|
||
|
|
Excitation energy: 3.651223 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 = 0.9101, V2^2 = 0.0899
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B2u) B 0.8440
|
||
|
|
1 (B3g) A 5 (B2u) B -0.3460
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 11 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Au R^2 = 9.49912e-07
|
||
|
|
|
||
|
|
Total energy: -154.0129726525 a.u.
|
||
|
|
Excitation energy: 4.112896 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 = 0.0024, V2^2 = 0.9976
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4002
|
||
|
|
1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B -0.1797
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 12 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3u R^2 = 3.19286e-08
|
||
|
|
|
||
|
|
Total energy: -154.0046237860 a.u.
|
||
|
|
Excitation energy: 4.340080 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 = 0.5979, V2^2 = 0.4021
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (B1u) B -0.6152
|
||
|
|
1 (B2g) A 2 (Au ) B 0.2751
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 13 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3g R^2 = 4.29138e-09
|
||
|
|
|
||
|
|
Total energy: -154.0034615693 a.u.
|
||
|
|
Excitation energy: 4.371706 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 = 0.9057, V2^2 = 0.0943
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 3 (B1g) B 0.8256
|
||
|
|
1 (B3g) A 4 (B1g) B -0.4134
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 14 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3u R^2 = 6.19479e-07
|
||
|
|
|
||
|
|
Total energy: -154.0022421645 a.u.
|
||
|
|
Excitation energy: 4.404888 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 = 0.6751, V2^2 = 0.3249
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (B1u) B -0.6927
|
||
|
|
1 (B2g) A 2 (Au ) B -0.2529
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 15 (B3u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2u R^2 = 7.40901e-06
|
||
|
|
|
||
|
|
Total energy: -153.9855704953 a.u.
|
||
|
|
Excitation energy: 4.858547 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.5641, V2^2 = 0.4359
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (Au ) B 0.4390
|
||
|
|
1 (B1u) A 1 (B2g) B 0.4221
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 16 (B2g) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3g R^2 = 1.48228e-03
|
||
|
|
|
||
|
|
Total energy: -153.9853420695 a.u.
|
||
|
|
Excitation energy: 4.864763 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.0345, V2^2 = 0.9655
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B 0.3900
|
||
|
|
1 (B2g) A 1 (B3g) A 3 (B1g) A 2 (B2g) B -0.1759
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 2551.19 s wall 7350.25 s
|
||
|
|
================================================================================
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.205349 0.579516
|
||
|
|
2 C 0.205349 0.579516
|
||
|
|
3 C 0.205349 0.579516
|
||
|
|
4 C 0.205349 0.579516
|
||
|
|
5 H -0.205349 -0.079516
|
||
|
|
6 H -0.205349 -0.079516
|
||
|
|
7 H -0.205349 -0.079516
|
||
|
|
8 H -0.205349 -0.079516
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.7234 XY -0.0000 YY -22.7866
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
||
|
|
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 -134.1328 XXXY 0.0000 XXYY -32.2292
|
||
|
|
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueJan2611:07:222021TueJan2611:07:222021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
|
||
|
|
|
||
|
|
Total job time: 7357.22s(wall), 2557.23s(cpu)
|
||
|
|
Tue Jan 26 11:07:22 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|