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sfBSE/output/H2/BSE/h2_bse_21.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000177 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.639031 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.8345891882
------------------
Nuclear repulsion energy = 0.3527848071
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.254 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9713644114 | -0.5561635362 | 1.000000 |
| 2 | -1.0059591092 | -0.5021964695 | 0.019055 |
| 3 | -1.0086595145 | -0.4931070360 | 0.012989 |
| 4 | -1.0100575061 | -0.4948069436 | 0.013264 |
| 5 | -1.0116274995 | -0.4998816795 | 0.014248 |
| 6 | -1.0133963412 | -0.5066406970 | 0.014847 |
| 7 | -1.0152620409 | -0.5145203328 | 0.014904 |
| 8 | -1.0170821853 | -0.5230754390 | 0.014371 |
| 9 | -1.0187153608 | -0.5318059723 | 0.013286 |
| 10 | -1.0200620172 | -0.5402066572 | 0.011776 |
| 11 | -1.0210863825 | -0.5478625182 | 0.010038 |
| 12 | -1.0218107267 | -0.5545132452 | 0.008271 |
| 13 | -1.0222916084 | -0.5600620050 | 0.006622 |
| 14 | -1.0225945605 | -0.5645418234 | 0.005181 |
| 15 | -1.0227775393 | -0.5680660777 | 0.003981 |
| 16 | -1.0228844610 | -0.5707836601 | 0.003016 |
| 17 | -1.0229453700 | -0.5728476000 | 0.002261 |
| 18 | -1.0229794045 | -0.5743973341 | 0.001681 |
| 19 | -1.0229981490 | -0.5755511359 | 0.001243 |
| 20 | -1.0230083622 | -0.5764047854 | 0.000915 |
| 21 | -1.0230138829 | -0.5770334541 | 0.000671 |
| 22 | -1.0230168497 | -0.5774948694 | 0.000491 |
| 23 | -1.0230184371 | -0.5778326891 | 0.000359 |
| 24 | -1.0230192839 | -0.5780795719 | 0.000262 |
| 25 | -1.0230197345 | -0.5782597584 | 0.000191 |
| 26 | -1.0230199740 | -0.5783911401 | 0.000139 |
| 27 | -1.0230201010 | -0.5784868688 | 0.000101 |
| 28 | -1.0230201684 | -0.5785565841 | 0.000074 |
| 29 | -1.0230202041 | -0.5786073359 | 0.000054 |
| 30 | -1.0230202230 | -0.5786442725 | 0.000039 |
| 31 | -1.0230202330 | -0.5786711494 | 0.000028 |
| 32 | -1.0230202383 | -0.5786907034 | 0.000021 |
| 33 | -1.0230202411 | -0.5787049283 | 0.000015 |
| 34 | -1.0230202425 | -0.5787152756 | 0.000011 |
| 35 | -1.0230202433 | -0.5787228019 | 0.000008 |
| 36 | -1.0230202437 | -0.5787282762 | 0.000006 |
| 37 | -1.0230202440 | -0.5787322577 | 0.000004 |
| 38 | -1.0230202441 | -0.5787351534 | 0.000003 |
| 39 | -1.0230202441 | -0.5787372595 | 0.000002 |
| 40 | -1.0230202442 | -0.5787387912 | 0.000002 |
| 41 | -1.0230202442 | -0.5787399052 | 0.000001 |
| 42 | -1.0230202442 | -0.5787407154 | 0.000001 |
| 43 | -1.0230202442 | -0.5787413046 | 0.000001 |
| 44 | -1.0230202442 | -0.5787417331 | 0.000000 |
| 45 | -1.0230202442 | -0.5787420448 | 0.000000 |
| 46 | -1.0230202442 | -0.5787422714 | 0.000000 |
| 47 | -1.0230202442 | -0.5787424363 | 0.000000 |
| 48 | -1.0230202442 | -0.5787425561 | 0.000000 |
| 49 | -1.0230202442 | -0.5787426433 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7647488711 au
One-electron a energy: -0.8823744356 au
One-electron b energy: -0.8823744356 au
Kinetic energy: 0.9061116754 au
Kinetic a energy: 0.4530558377 au
Kinetic b energy: 0.4530558377 au
Potential energy: -2.6708605465 au
Potential a energy: -1.3354302732 au
Potential b energy: -1.3354302732 au
-------------------------------------------------
Two-electron energy: 0.3889438198 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.3889438198 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9676864631 au
Hartree aa energy: 0.2893713217 au
Hartree ab energy: 0.3889438198 au
Hartree bb energy: 0.2893713217 au
Exchange energy: -0.5787426433 au
Exchange a energy: -0.2893713217 au
Exchange b energy: -0.2893713217 au
-------------------------------------------------
Electronic energy: -1.3758050513 au
Nuclear repulsion: 0.3527848071 au
UHF energy: -1.0230202442 au
-------------------------------------------------
UHF HOMO a energy: -13.426930 eV
UHF LUMO a energy: 1.859696 eV
UHF HOMOa-LUMOa gap: 15.286626 eV
-------------------------------------------------
UHF HOMO b energy: -13.426930 eV
UHF LUMO b energy: 1.859696 eV
UHF HOMOb-LUMOb gap : 15.286626 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.818186
<S**2> (exact) : 0.000000
<S**2> : 0.576450
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.93903947 0.33364209 -0.09661328 0.14471148 0.00000000
2 -0.01043042 0.01905124 -0.23926327 -0.11679399 0.00000000
3 -0.01424859 -0.15860206 2.36590049 1.13026359 0.00000000
4 -0.00006398 0.68806474 -1.99592936 -1.62061634 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.18043222
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49589001
7 0.00210071 0.01537325 0.01933228 -0.15893355 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.64987749
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78608766
10 -0.00445344 -0.07417468 -0.06772567 0.57165281 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.35961800
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.98835441
13 0.01152300 -0.01820813 0.04079733 -0.29757484 0.00000000
14 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064782
17 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178043
19 0.00090228 0.00180029 -0.02061304 -0.00989278 0.00000000
20 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00416154
23 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01143735
25 0.00281057 0.01149128 -0.25106986 -0.09210853 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26254243
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32269020
28 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.11741254
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.11756898
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72155722
33 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32312014
35 0.00301049 0.02517052 0.03195815 -0.22940400 0.00000000
36 0.26138498 -0.72424754 -0.08808978 -0.11690206 0.00000000
37 -0.01944531 -0.02916000 -0.11548966 0.33615498 0.00000000
38 -0.05470590 0.72938600 1.01641317 -2.67221723 0.00000000
39 -0.03774645 -1.16690384 -0.18220990 2.41188807 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14609606
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.40152241
42 -0.00354430 0.02683472 -0.09270983 -0.07338533 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52963372
44 0.00000000 0.00000000 0.00000000 0.00000000 1.45561627
45 0.00243548 -0.10409381 0.34133244 0.26582999 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.26881497
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73879634
48 -0.01752192 0.03508847 -0.14247071 -0.13156242 0.00000000
49 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068415
52 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00188029
54 0.00120547 -0.00803176 -0.00828057 0.02174990 0.00000000
55 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00460546
58 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265740
60 0.00425754 -0.07067324 -0.12631428 0.27157225 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21332754
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26220031
63 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09540298
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09543067
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.58629772
68 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26227642
70 -0.00379822 0.03996599 -0.13827538 -0.10172002 0.00000000
6 7 8 9 10
1 0.00000000 -0.11575225 0.00000000 0.00000000 0.61940367
2 0.00000000 -0.08187127 0.00000000 0.00000000 -0.05980423
3 0.00000000 0.87939114 0.00000000 0.00000000 0.38752524
4 0.00000000 -0.35482597 0.00000000 0.00000000 1.01565397
5 0.49589001 0.00000000 0.16868246 -0.49830031 0.00000000
6 0.18043222 0.00000000 -0.49830031 -0.16868246 0.00000000
7 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561
8 -1.78608766 0.00000000 -0.61266934 1.80987004 0.00000000
9 -0.64987749 0.00000000 1.80987004 0.61266934 0.00000000
10 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461
11 0.98835441 0.00000000 0.38640643 -1.14147284 0.00000000
12 0.35961800 0.00000000 -1.14147284 -0.38640643 0.00000000
13 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249
14 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00178043 0.00000000 -0.00000979 0.00002893 0.00000000
17 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
18 0.00064782 0.00000000 0.00002893 0.00000979 0.00000000
19 0.00000000 -0.00978516 0.00000000 0.00000000 -0.00435685
20 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01143735 0.00000000 0.00027171 -0.00080265 0.00000000
23 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
24 -0.00416154 0.00000000 -0.00080265 -0.00027171 0.00000000
25 0.00000000 -0.07009584 0.00000000 0.00000000 0.11616110
26 0.72155722 0.00000000 0.24388867 -0.72046496 0.00000000
27 0.11741254 0.00000000 -0.32220173 -0.10907033 0.00000000
28 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
29 0.32269020 0.00000000 0.10907033 -0.32220173 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.32312014 0.00000000 0.10977062 -0.32427045 0.00000000
32 0.26254243 0.00000000 -0.72046496 -0.24388867 0.00000000
33 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
34 0.11756898 0.00000000 -0.32427045 -0.10977062 0.00000000
35 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074
36 0.00000000 -0.04323730 0.00000000 0.00000000 -0.39392240
37 0.00000000 -0.12743630 0.00000000 0.00000000 0.18629774
38 0.00000000 1.16383924 0.00000000 0.00000000 -0.94937692
39 0.00000000 -0.41052650 0.00000000 0.00000000 -0.95779360
40 0.40152241 0.00000000 -0.21559751 0.63689082 0.00000000
41 0.14609606 0.00000000 0.63689082 0.21559751 0.00000000
42 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176
43 -1.45561627 0.00000000 0.78702483 -2.32492891 0.00000000
44 -0.52963372 0.00000000 -2.32492891 -0.78702483 0.00000000
45 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786
46 0.73879634 0.00000000 -0.46222751 1.36545386 0.00000000
47 0.26881497 0.00000000 1.36545386 0.46222751 0.00000000
48 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484
49 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00188029 0.00000000 -0.00004254 0.00012567 0.00000000
52 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
53 -0.00068415 0.00000000 0.00012567 0.00004254 0.00000000
54 0.00000000 -0.01194834 0.00000000 0.00000000 0.00871257
55 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01265740 0.00000000 0.00081886 -0.00241897 0.00000000
58 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987
59 0.00460546 0.00000000 -0.00241897 -0.00081886 0.00000000
60 0.00000000 -0.09040777 0.00000000 0.00000000 -0.03541453
61 0.58629772 0.00000000 -0.31276652 0.92393517 0.00000000
62 0.09540298 0.00000000 0.41319637 0.13987344 0.00000000
63 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
64 0.26220031 0.00000000 -0.13987344 0.41319637 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.26227642 0.00000000 -0.14063868 0.41545695 0.00000000
67 0.21332754 0.00000000 0.92393517 0.31276652 0.00000000
68 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
69 0.09543067 0.00000000 0.41545695 0.14063868 0.00000000
70 0.00000000 0.76661123 0.00000000 0.00000000 1.15284024
11 12 13 14 15
1 2.61475169 -0.88435166 -0.26336394 0.00000000 0.00000000
2 1.40337854 -0.70837662 -0.08178845 0.00000000 0.00000000
3 -6.84832003 3.52077466 0.50731914 0.00000000 0.00000000
4 0.59142867 -0.50662955 -0.06321167 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.54612075 -0.26277595
6 0.00000000 0.00000000 0.00000000 -0.26277595 -1.54612075
7 -0.24287249 0.01401612 -1.47301311 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.86209873 0.99631194
9 0.00000000 0.00000000 0.00000000 0.99631194 5.86209873
10 0.93820346 -0.05388012 5.66821873 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.12293478 -0.19085201
12 0.00000000 0.00000000 0.00000000 -0.19085201 -1.12293478
13 -0.71827892 0.90155609 -1.25185310 0.00000000 0.00000000
14 0.05356861 -0.00918736 0.00757567 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03874636 -0.00658526
17 0.05356861 -0.00918736 0.00757567 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00658526 -0.03874636
19 0.05868587 -0.02951127 -0.01387055 0.00000000 0.00000000
20 0.96036866 -0.43818627 -0.08081012 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.30460547 0.05177021
23 0.96036866 -0.43818627 -0.08081012 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.05177021 0.30460547
25 0.95490795 -0.26646361 0.05746707 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.28505457 -0.38836384
27 0.00000000 0.00000000 0.00000000 -0.17368159 -1.02190747
28 -0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.02190747 -0.17368159
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.02011966 -0.17337773
32 0.00000000 0.00000000 0.00000000 -0.38836384 -2.28505457
33 -0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.17337773 -1.02011966
35 -0.36064769 0.01104472 -2.22337709 0.00000000 0.00000000
36 1.04565022 2.67292554 -0.32367312 0.00000000 0.00000000
37 0.30779414 1.51599838 -0.13029693 0.00000000 0.00000000
38 -1.43824383 -7.45118348 0.71167900 0.00000000 0.00000000
39 0.01335736 0.74165797 -0.00969130 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.19138442 -0.20248559
41 0.00000000 0.00000000 0.00000000 -0.20248559 -1.19138442
42 0.03361190 0.19458448 1.37143892 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -4.49247452 0.76353303
44 0.00000000 0.00000000 0.00000000 0.76353303 4.49247452
45 -0.14220056 -0.75794151 -5.25317899 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.80061885 -0.13607177
47 0.00000000 0.00000000 0.00000000 -0.13607177 -0.80061885
48 -0.55350347 1.02818074 1.05377960 0.00000000 0.00000000
49 0.02833480 0.05020346 0.00799614 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.03828247 0.00650642
52 0.02833480 0.05020346 0.00799614 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00650642 0.03828247
54 0.01347100 0.06561573 -0.01679278 0.00000000 0.00000000
55 0.26504363 1.04577744 -0.11080360 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.29976738 -0.05094793
58 0.26504363 1.04577744 -0.11080360 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05094793 -0.29976738
60 0.40186425 0.93913673 0.04501458 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.76256893 -0.29956310
62 0.00000000 0.00000000 0.00000000 -0.13396869 -0.78824479
63 0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.78824479 -0.13396869
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 67 68 69 70
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37 0.27480918 -2.17731202 -1.29266827 26.30387622 -27.15491862
38 1.55556896 -6.55225629 -2.82557809 31.81852850 -33.82383367
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49 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.18049599 -0.82414063 -0.54409838 -3.44303506 3.59930891
55 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.96996081 1.21841620 1.45437370 -3.23352444 3.86769362
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -1.93883207 3.97728409 -1.92748867 -0.12998506 0.94435298
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.26138498 0.72424754 -0.08808978 -0.11690206 0.00000000
2 0.01944531 0.02916000 -0.11548966 0.33615498 0.00000000
3 0.05470590 -0.72938600 1.01641317 -2.67221723 0.00000000
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19 -0.00120547 0.00803176 -0.00828057 0.02174990 0.00000000
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58 -0.00040888 -0.02010401 -0.25102740 -0.11054460 0.00000000
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6 7 8 9 10
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47 1.00579604 0.00000000 -0.05675486 -1.20376454 0.00000000
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11 12 13 14 15
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.93883207 -3.97728409 -1.92748867 0.12998506 0.94435298
36 9.86773589 3.07691052 4.77415128 -54.82482114 55.92275144
37 -2.01361343 -0.82867505 -1.22538701 26.55670620 -26.90730737
38 -6.38771744 -1.84150641 -2.61039938 32.13335450 -33.52406649
39 -2.70722252 -0.82774319 -1.06577749 15.52300758 -15.49730095
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 2.10399688 -0.28470645 0.24315775 -0.10560190 0.65302295
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -9.67085302 0.39525328 1.64710977 0.28951019 -2.40926360
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.48965738 0.04746012 -0.92191710 0.02786799 0.28231099
49 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.81383503 -0.24361746 -0.52472362 -3.47671023 3.56701898
55 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.54934590 -0.23097574 1.43317404 -3.26955821 3.83739502
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.50244717 0.20465276 -1.82884450 -0.13905729 0.94323848
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49343058
2 0.06834257
3 0.24185743
4 0.35150491
5 0.43252267
6 0.43252267
7 0.59658597
8 0.65424632
9 0.65424632
10 0.94395322
11 1.15710180
12 1.23953058
13 1.67338361
14 1.75382273
15 1.75382273
16 1.94994309
17 1.94994309
18 1.97149064
19 1.97149064
20 1.98003485
21 1.98003485
22 2.22370649
23 2.22370649
24 2.28754409
25 2.55568935
26 2.72138203
27 2.72138203
28 3.05923411
29 3.12491583
30 3.68741640
31 4.41948866
32 4.41948866
33 4.54009371
34 4.54009371
35 4.56162030
36 4.86797074
37 5.68778715
38 5.68778715
39 5.85319878
40 5.85319878
41 5.94098936
42 6.03822009
43 6.03822009
44 6.10018365
45 6.10018365
46 6.32359477
47 6.32359477
48 7.02339033
49 7.02339033
50 8.08211246
51 8.08838272
52 8.08838272
53 8.19819810
54 8.19819810
55 8.22348720
56 8.22348720
57 8.60084053
58 8.60084053
59 8.83052298
60 9.20984289
61 9.58241960
62 9.70717261
63 9.70717261
64 9.76328474
65 9.76328474
66 9.88809692
67 9.93216058
68 10.28373766
69 22.56802664
70 23.54681830
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49343058
2 0.06834257
3 0.24185743
4 0.35150491
5 0.43252267
6 0.43252267
7 0.59658597
8 0.65424632
9 0.65424632
10 0.94395322
11 1.15710180
12 1.23953058
13 1.67338361
14 1.75382273
15 1.75382273
16 1.94994309
17 1.94994309
18 1.97149064
19 1.97149064
20 1.98003485
21 1.98003485
22 2.22370649
23 2.22370649
24 2.28754409
25 2.55568935
26 2.72138203
27 2.72138203
28 3.05923411
29 3.12491583
30 3.68741640
31 4.41948866
32 4.41948866
33 4.54009371
34 4.54009371
35 4.56162030
36 4.86797074
37 5.68778715
38 5.68778715
39 5.85319878
40 5.85319878
41 5.94098936
42 6.03822009
43 6.03822009
44 6.10018365
45 6.10018365
46 6.32359477
47 6.32359477
48 7.02339033
49 7.02339033
50 8.08211246
51 8.08838272
52 8.08838272
53 8.19819810
54 8.19819810
55 8.22348720
56 8.22348720
57 8.60084053
58 8.60084053
59 8.83052298
60 9.20984289
61 9.58241960
62 9.70717261
63 9.70717261
64 9.76328474
65 9.76328474
66 9.88809692
67 9.93216058
68 10.28373766
69 22.56802664
70 23.54681830
Total CPU time for UHF = 4.271 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.006 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.567967 | 15.455168 |
| 2 | 0.620502 | 16.884730 |
| 3 | 0.748006 | 20.354282 |
| 4 | 0.790781 | 21.518241 |
| 5 | 0.850122 | 23.133003 |
| 6 | 0.915142 | 24.902291 |
| 7 | 0.936660 | 25.487808 |
| 8 | 0.936660 | 25.487808 |
| 9 | 1.008900 | 27.453573 |
| 10 | 1.008900 | 27.453573 |
| 11 | 1.105986 | 30.095415 |
| 12 | 1.152407 | 31.358585 |
| 13 | 1.158229 | 31.517007 |
| 14 | 1.158229 | 31.517007 |
| 15 | 1.184987 | 32.245137 |
| 16 | 1.184987 | 32.245137 |
| 17 | 1.448349 | 39.411585 |
| 18 | 1.473974 | 40.108870 |
| 19 | 1.676418 | 45.617653 |
| 20 | 1.727633 | 47.011294 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.426930 -13.426930| 0.013327 0.013327| 0.947412 0.947412| -13.414304 -13.414304|
| 2| 1.859696 1.859696| -0.845704 -0.845704| 0.972632 0.972632| 1.037137 1.037137|
| 3| 6.581276 6.581276| -0.286108 -0.286108| 0.989390 0.989390| 6.298204 6.298204|
| 4| 9.564936 9.564936| -1.048109 -1.048109| 0.962033 0.962033| 8.556621 8.556621|
| 5| 11.769541 11.769541| -0.622710 -0.622710| 0.979304 0.979304| 11.159718 11.159718|
| 6| 11.769541 11.769541| -0.622710 -0.622710| 0.979304 0.979304| 11.159718 11.159718|
| 7| 16.233931 16.233931| -1.291179 -1.291179| 0.810803 0.810803| 15.187039 15.187039|
| 8| 17.802949 17.802949| -0.848911 -0.848911| 0.957221 0.957221| 16.990354 16.990354|
| 9| 17.802949 17.802949| -0.848911 -0.848911| 0.957221 0.957221| 16.990354 16.990354|
| 10| 25.686275 25.686275| -1.088177 -1.088177| 0.800198 0.800198| 24.815519 24.815519|
| 11| 31.486344 31.486344| -1.226990 -1.226990| 0.691874 0.691874| 30.637422 30.637422|
| 12| 33.729345 33.729345| -1.735969 -1.735969| 0.405647 0.405647| 33.025154 33.025154|
| 13| 45.535087 45.535087| -1.313809 -1.313809| 0.632465 0.632465| 44.704149 44.704149|
| 14| 47.723947 47.723947| -1.125701 -1.125701| 0.729623 0.729623| 46.902611 46.902611|
| 15| 47.723947 47.723947| -1.125701 -1.125701| 0.729623 0.729623| 46.902611 46.902611|
| 16| 53.060654 53.060654| -1.831649 -1.831649| 0.217677 0.217677| 52.661946 52.661946|
| 17| 53.060654 53.060654| -1.831649 -1.831649| 0.217677 0.217677| 52.661946 52.661946|
| 18| 53.646993 53.646993| -0.588455 -0.588455| 0.879421 0.879421| 53.129493 53.129493|
| 19| 53.646993 53.646993| -0.588455 -0.588455| 0.879421 0.879421| 53.129493 53.129493|
| 20| 53.879493 53.879493| -0.879859 -0.879859| 0.846250 0.846250| 53.134912 53.134912|
| 21| 53.879493 53.879493| -0.879859 -0.879859| 0.846250 0.846250| 53.134912 53.134912|
| 22| 60.510136 60.510136| -1.305081 -1.305081| 0.905226 0.905226| 59.328743 59.328743|
| 23| 60.510136 60.510136| -1.305081 -1.305081| 0.905226 0.905226| 59.328743 59.328743|
| 24| 62.247245 62.247245| -11.678827 -11.678827| 0.022592 0.022592| 61.983392 61.983392|
| 25| 69.543850 69.543850| -1.222268 -1.222268| 0.709805 0.709805| 68.676278 68.676278|
| 26| 74.052577 74.052577| -1.213390 -1.213390| 0.336800 0.336800| 73.643907 73.643907|
| 27| 74.052577 74.052577| -1.213390 -1.213390| 0.336800 0.336800| 73.643907 73.643907|
| 28| 83.246000 83.246000| -0.296628 -0.296628| 0.444255 0.444255| 83.114222 83.114222|
| 29| 85.033291 85.033291| -0.612552 -0.612552| 0.134271 0.134271| 84.951043 84.951043|
| 30| 100.339711 100.339711| 1.253483 1.253483| 0.069031 0.069031| 100.426241 100.426241|
| 31| 120.260412 120.260412| -1.029612 -1.029612| 0.762413 0.762413| 119.475422 119.475422|
| 32| 120.260412 120.260412| -1.029612 -1.029612| 0.762413 0.762413| 119.475422 119.475422|
| 33| 123.542242 123.542242| -1.399002 -1.399002| 0.716026 0.716026| 122.540521 122.540521|
| 34| 123.542242 123.542242| -1.399002 -1.399002| 0.716026 0.716026| 122.540521 122.540521|
| 35| 124.128011 124.128011| -1.094577 -1.094577| 0.483989 0.483989| 123.598248 123.598248|
| 36| 132.464231 132.464231| -1.334710 -1.334710| 0.586969 0.586969| 131.680798 131.680798|
| 37| 154.772572 154.772572| -0.130819 -0.130819| 0.758370 0.758370| 154.673362 154.673362|
| 38| 154.772572 154.772572| -0.130819 -0.130819| 0.758370 0.758370| 154.673362 154.673362|
| 39| 159.273652 159.273652| -0.923257 -0.923257| 0.898660 0.898660| 158.443957 158.443957|
| 40| 159.273652 159.273652| -0.923257 -0.923257| 0.898660 0.898660| 158.443957 158.443957|
| 41| 161.662555 161.662555| -0.730318 -0.730318| 0.596573 0.596573| 161.226866 161.226866|
| 42| 164.308338 164.308338| -1.310671 -1.310671| 0.936479 0.936479| 163.080922 163.080922|
| 43| 164.308338 164.308338| -1.310671 -1.310671| 0.936479 0.936479| 163.080922 163.080922|
| 44| 165.994452 165.994452| -1.452117 -1.452117| 0.926497 0.926497| 164.649070 164.649070|
| 45| 165.994452 165.994452| -1.452117 -1.452117| 0.926497 0.926497| 164.649070 164.649070|
| 46| 172.073778 172.073778| -2.666769 -2.666769| 0.680628 0.680628| 170.258702 170.258702|
| 47| 172.073778 172.073778| -2.666769 -2.666769| 0.680628 0.680628| 170.258702 170.258702|
| 48| 191.116185 191.116185| -0.711665 -0.711665| 0.556175 0.556175| 190.720375 190.720375|
| 49| 191.116185 191.116185| -0.711665 -0.711665| 0.556175 0.556175| 190.720375 190.720375|
| 50| 219.925482 219.925482| -1.114668 -1.114668| 0.542869 0.542869| 219.320363 219.320363|
| 51| 220.096104 220.096104| -4.308352 -4.308352| 0.178797 0.178797| 219.325785 219.325785|
| 52| 220.096104 220.096104| -4.308352 -4.308352| 0.178797 0.178797| 219.325785 219.325785|
| 53| 223.084333 223.084333| -1.209863 -1.209863| 0.254834 0.254834| 222.776019 222.776019|
| 54| 223.084333 223.084333| -1.209863 -1.209863| 0.254834 0.254834| 222.776019 222.776019|
| 55| 223.772485 223.772485| -3.211506 -3.211506| 0.726586 0.726586| 221.439048 221.439048|
| 56| 223.772485 223.772485| -3.211506 -3.211506| 0.726586 0.726586| 221.439048 221.439048|
| 57| 234.040792 234.040792| -3.771723 -3.771723| 0.331338 0.331338| 232.791075 232.791075|
| 58| 234.040792 234.040792| -3.771723 -3.771723| 0.331338 0.331338| 232.791075 232.791075|
| 59| 240.290770 240.290770| -2.189909 -2.189909| 0.510981 0.510981| 239.171768 239.171768|
| 60| 250.612590 250.612590| -3.154182 -3.154182| 0.752510 0.752510| 248.239036 248.239036|
| 61| 260.750919 260.750919| -2.715505 -2.715505| 0.419571 0.419571| 259.611572 259.611572|
| 62| 264.145621 264.145621| -2.363055 -2.363055| 0.856566 0.856566| 262.121508 262.121508|
| 63| 264.145621 264.145621| -2.363055 -2.363055| 0.856566 0.856566| 262.121508 262.121508|
| 64| 265.672510 265.672510| -2.321141 -2.321141| 0.475473 0.475473| 264.568870 264.568870|
| 65| 265.672510 265.672510| -2.321141 -2.321141| 0.475473 0.475473| 264.568870 264.568870|
| 66| 269.068822 269.068822| -2.500903 -2.500903| 0.628361 0.628361| 267.497353 267.497353|
| 67| 270.267855 270.267855| -2.625757 -2.625757| 0.508380 0.508380| 268.932972 268.932972|
| 68| 279.834755 279.834755| -2.671558 -2.671558| 0.289451 0.289451| 279.061470 279.061470|
| 69| 614.107285 614.107285| -1.082183 -1.082183| 0.966954 0.966954| 613.060863 613.060863|
| 70| 640.741562 640.741562| 4.393374 4.393374| 0.236877 0.236877| 641.782251 641.782251|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.414304 eV
UG0W0 LUMO energy: 1.037137 eV
UG0W0 HOMO-LUMO gap : 14.451440 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.062966 au
RPA@UG0W0 correlation energy: -0.039945 au
GM@UG0W0 total energy : -1.097127 au
GM@UG0W0 correlation energy: -0.074107 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.211422 | 5.753084 |
| 2 | 0.304975 | 8.298790 |
| 3 | 0.452015 | 12.299942 |
| 4 | 0.496563 | 13.512163 |
| 5 | 0.541553 | 14.736410 |
| 6 | 0.541553 | 14.736410 |
| 7 | 0.545182 | 14.835157 |
| 8 | 0.585185 | 15.923683 |
| 9 | 0.623988 | 16.979570 |
| 10 | 0.623988 | 16.979570 |
| 11 | 0.709755 | 19.313416 |
| 12 | 0.762514 | 20.749072 |
| 13 | 0.796993 | 21.687292 |
| 14 | 0.796993 | 21.687292 |
| 15 | 0.827383 | 22.514230 |
| 16 | 0.827383 | 22.514230 |
| 17 | 1.089817 | 29.655442 |
| 18 | 1.116466 | 30.380596 |
| 19 | 1.257592 | 34.220829 |
| 20 | 1.290394 | 35.113419 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
2 -0.000000 -0.000000 1.530384 2.342074 0.476183
3 -0.000000 -0.000000 0.231562 0.053621 0.016158
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 0.000000 0.000000 0.000000
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 0.000000 0.000000 -0.268112 0.071884 0.028044
9 -0.022648 -1.338652 -0.000000 1.792501 0.745666
10 -1.338652 0.022648 -0.000000 1.792501 0.745666
11 0.000000 -0.000000 -0.554969 0.307991 0.145732
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.130035 -0.179877 0.000000 0.049265 0.026176
14 -0.179877 -0.130035 0.000000 0.049265 0.026176
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
17 0.000000 0.000000 -0.000000 0.000000 0.000000
18 -0.000000 0.000000 -0.138168 0.019090 0.014209
19 -0.000000 0.000000 0.069178 0.004786 0.004012
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.753084 eV f = 0.0000 <S**2> = 0.8614
-------------------------------------------------------------
1A -> 2A = 0.681212
1A -> 4A = 0.186041
1B -> 2B = 0.681212
1B -> 4B = -0.186041
-------------------------------------------------------------
Excitation n. 2: 8.298790 eV f = 0.4762 <S**2> = 0.0757
-------------------------------------------------------------
1A -> 2A = -0.692542
1A -> 3A = 0.125893
1B -> 2B = 0.692542
1B -> 3B = 0.125893
-------------------------------------------------------------
Excitation n. 3: 12.299942 eV f = 0.0162 <S**2> = 1.5876
-------------------------------------------------------------
1A -> 2A = 0.135460
1A -> 3A = 0.683471
1B -> 2B = -0.135460
1B -> 3B = 0.683471
-------------------------------------------------------------
Excitation n. 4: 13.512163 eV f = 0.0000 <S**2> = 0.9133
-------------------------------------------------------------
1A -> 3A = 0.671319
1A -> 4A = 0.205276
1B -> 3B = -0.671319
1B -> 4B = -0.205276
-------------------------------------------------------------
Excitation n. 5: 14.736410 eV f = 0.0000 <S**2> = 1.6085
-------------------------------------------------------------
1A -> 5A = -0.667764
1A -> 6A = -0.225153
1B -> 5B = 0.581637
1B -> 6B = 0.397871
-------------------------------------------------------------
Excitation n. 6: 14.736410 eV f = 0.0000 <S**2> = 1.6085
-------------------------------------------------------------
1A -> 5A = 0.225153
1A -> 6A = -0.667764
1B -> 5B = 0.397871
1B -> 6B = -0.581637
-------------------------------------------------------------
Excitation n. 7: 14.835157 eV f = 0.0000 <S**2> = 1.0692
-------------------------------------------------------------
1A -> 2A = -0.172942
1A -> 3A = -0.220169
1A -> 4A = 0.646848
1B -> 2B = -0.172942
1B -> 3B = 0.220169
1B -> 4B = -0.646848
-------------------------------------------------------------
Excitation n. 8: 15.923683 eV f = 0.0280 <S**2> = 0.3616
-------------------------------------------------------------
1A -> 3A = 0.106447
1A -> 4A = 0.696944
1B -> 3B = 0.106447
1B -> 4B = 0.696944
-------------------------------------------------------------
Excitation n. 9: 16.979570 eV f = 0.7457 <S**2> = 0.4143
-------------------------------------------------------------
1A -> 5A = 0.656095
1A -> 6A = -0.251371
1B -> 5B = 0.194011
1B -> 6B = 0.675284
-------------------------------------------------------------
Excitation n. 10: 16.979570 eV f = 0.7457 <S**2> = 0.4143
-------------------------------------------------------------
1A -> 5A = -0.251371
1A -> 6A = -0.656095
1B -> 5B = -0.675284
1B -> 6B = 0.194011
-------------------------------------------------------------
Excitation n. 11: 19.313416 eV f = 0.1457 <S**2> = 1.6134
-------------------------------------------------------------
1A -> 7A = 0.700045
1B -> 7B = -0.700045
-------------------------------------------------------------
Excitation n. 12: 20.749072 eV f = 0.0000 <S**2> = 0.3714
-------------------------------------------------------------
1A -> 7A = 0.704125
1B -> 7B = 0.704125
-------------------------------------------------------------
Excitation n. 13: 21.687292 eV f = 0.0262 <S**2> = 1.5847
-------------------------------------------------------------
1A -> 8A = 0.670661
1A -> 9A = -0.207114
1B -> 8B = 0.383975
1B -> 9B = -0.587576
-------------------------------------------------------------
Excitation n. 14: 21.687292 eV f = 0.0262 <S**2> = 1.5847
-------------------------------------------------------------
1A -> 8A = 0.207114
1A -> 9A = 0.670661
1B -> 8B = -0.587576
1B -> 9B = -0.383975
-------------------------------------------------------------
Excitation n. 15: 22.514230 eV f = 0.0000 <S**2> = 0.3919
-------------------------------------------------------------
1A -> 8A = -0.289248
1A -> 9A = 0.643158
1B -> 8B = 0.697975
1B -> 9B = -0.100735
-------------------------------------------------------------
Excitation n. 16: 22.514230 eV f = 0.0000 <S**2> = 0.3919
-------------------------------------------------------------
1A -> 8A = -0.643158
1A -> 9A = -0.289248
1B -> 8B = -0.100735
1B -> 9B = -0.697975
-------------------------------------------------------------
Excitation n. 17: 29.655442 eV f = 0.0000 <S**2> = 1.6214
-------------------------------------------------------------
1A -> 10A = -0.701621
1B -> 10B = -0.701621
-------------------------------------------------------------
Excitation n. 18: 30.380596 eV f = 0.0142 <S**2> = 0.3831
-------------------------------------------------------------
1A -> 10A = -0.703338
1B -> 10B = 0.703338
-------------------------------------------------------------
Excitation n. 19: 34.220829 eV f = 0.0040 <S**2> = 1.4434
-------------------------------------------------------------
1A -> 11A = -0.702776
1B -> 11B = -0.702776
-------------------------------------------------------------
Excitation n. 20: 35.113419 eV f = 0.0000 <S**2> = 0.9372
-------------------------------------------------------------
1A -> 11A = -0.677883
1A -> 12A = 0.195372
1B -> 11B = 0.677883
1B -> 12B = 0.195372
Thomas-Reiche-Kuhn sum rule = 2.228021
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.0230202442
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.539 seconds
Total CPU time for QuAcK = 22.072 seconds
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