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input and ouput CBD
2021-02-11 21:58:22 +01:00
Running Job 1 of 1 AVQZ/CBD_sf_adc3_avqz.inp
qchem AVQZ/CBD_sf_adc3_avqz.inp_32584.0 /mnt/beegfs/tmpdir/qchem32584/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc3_avqz.inp_32584.0 /mnt/beegfs/tmpdir/qchem32584/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 8 11:27:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32584//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-ADC3
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
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-pVQZ
There are 136 shells and 504 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 9084 shell pairs
There are 125812 function pairs ( 203784 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
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 -155.1299375990 1.41E-02
2 -153.6296355944 9.16E-04
3 -153.6736460798 2.35E-04
4 -153.6775298641 7.22E-05
5 -153.6777998782 1.09E-05
6 -153.6778421368 2.62E-06
7 -153.6778541480 9.36E-07
8 -153.6778589670 3.72E-07
9 -153.6778600439 8.86E-08
10 -153.6778601278 1.99E-08
11 -153.6778601363 5.88E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0193
SCF time: CPU 1084.89 s wall 1086.29 s
SCF energy in the final basis set = -153.67786014
Total energy in the final basis set = -153.67786014
================================================================================
| |
| 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 --
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
26.430 26.656
79 B1g 80 B3u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6778601363 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
Total <r^2> [a.u.]: 207.580841
--------------------------------------------------------------------------------
SF-TDDFT CBD
2021-03-01 16:10:06 +01:00
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.7691395495 a.u.
Total energy: -154.4469996858 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
Total <r^2> [a.u.]: 206.780680
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0211825855 a.u.
Total energy: -154.4681822713 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.305e-01 5.173e-01 0.1850 n n Guess.
1 4 0 2.955e-01 5.386e-01 0.0359 n n
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