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sfBSE/output/H2/BSE/h2_bse_32.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.445361 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 3.8739385572
------------------
Nuclear repulsion energy = 0.2581352247
------------------
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 = 1.124 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8974825449 | -0.4718283018 | 1.000000 |
| 2 | -0.9299468977 | -0.4411047732 | 0.036045 |
| 3 | -0.9456603790 | -0.4553298522 | 0.045047 |
| 4 | -0.9667651371 | -0.4919507862 | 0.048095 |
| 5 | -0.9861802895 | -0.5349340970 | 0.039371 |
| 6 | -0.9972331659 | -0.5689914558 | 0.025667 |
| 7 | -1.0015968155 | -0.5902568705 | 0.014568 |
| 8 | -1.0029822436 | -0.6020812132 | 0.007717 |
| 9 | -1.0033749028 | -0.6083320732 | 0.003963 |
| 10 | -1.0034800960 | -0.6115622142 | 0.002009 |
| 11 | -1.0035075067 | -0.6132126288 | 0.001013 |
| 12 | -1.0035145519 | -0.6140507465 | 0.000510 |
| 13 | -1.0035163503 | -0.6144748778 | 0.000256 |
| 14 | -1.0035168078 | -0.6146890724 | 0.000129 |
| 15 | -1.0035169240 | -0.6147971139 | 0.000065 |
| 16 | -1.0035169535 | -0.6148515715 | 0.000033 |
| 17 | -1.0035169610 | -0.6148790086 | 0.000016 |
| 18 | -1.0035169629 | -0.6148928286 | 0.000008 |
| 19 | -1.0035169633 | -0.6148997885 | 0.000004 |
| 20 | -1.0035169635 | -0.6149032933 | 0.000002 |
| 21 | -1.0035169635 | -0.6149050581 | 0.000001 |
| 22 | -1.0035169635 | -0.6149059467 | 0.000001 |
| 23 | -1.0035169635 | -0.6149063942 | 0.000000 |
| 24 | -1.0035169635 | -0.6149066194 | 0.000000 |
| 25 | -1.0035169635 | -0.6149067329 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5255362934 au
One-electron a energy: -0.7627681467 au
One-electron b energy: -0.7627681467 au
Kinetic energy: 0.9784859673 au
Kinetic a energy: 0.4892429836 au
Kinetic b energy: 0.4892429836 au
Potential energy: -2.5040222606 au
Potential a energy: -1.2520111303 au
Potential b energy: -1.2520111303 au
-------------------------------------------------
Two-electron energy: 0.2638841052 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2638841052 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8787908380 au
Hartree aa energy: 0.3074533664 au
Hartree ab energy: 0.2638841052 au
Hartree bb energy: 0.3074533664 au
Exchange energy: -0.6149067329 au
Exchange a energy: -0.3074533664 au
Exchange b energy: -0.3074533664 au
-------------------------------------------------
Electronic energy: -1.2616521882 au
Nuclear repulsion: 0.2581352247 au
UHF energy: -1.0035169635 au
-------------------------------------------------
UHF HOMO a energy: -13.575326 eV
UHF LUMO a energy: 1.559178 eV
UHF HOMOa-LUMOa gap: 15.134504 eV
-------------------------------------------------
UHF HOMO b energy: -13.575326 eV
UHF LUMO b energy: 1.559178 eV
UHF HOMOb-LUMOb gap : 15.134504 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.159747
<S**2> (exact) : 0.000000
<S**2> : 0.916127
-------------------------------------------------
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 0.08045931 -0.74479779 0.03794722 -0.01245768 0.00000000
2 -0.00739701 -0.02163062 0.02103697 0.35980321 0.00000000
3 -0.02215798 0.77836779 -0.34469899 -2.98564742 0.00000000
4 -0.01335335 -0.96838399 -0.24626919 2.13207903 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.07882218
6 0.00000000 0.00000000 0.00000000 0.00000000 0.39332127
7 0.00058463 -0.00654073 -0.09811934 -0.04835097 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.28655061
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.42988245
10 0.00135641 0.02614290 0.35584803 0.16784635 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.14781362
12 0.00000000 0.00000000 0.00000000 0.00000000 0.73758734
13 0.00626527 -0.01363245 -0.17728617 -0.07716532 0.00000000
14 0.00037960 -0.00885991 0.00532321 0.02559046 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019330
17 0.00037960 -0.00885991 0.00532321 0.02559046 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096457
19 0.00035169 -0.00816128 0.00150107 0.02166312 0.00000000
20 0.00031949 -0.07703411 0.03462423 0.31422160 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00164764
23 0.00031949 -0.07703411 0.03462423 0.31422160 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00822169
25 0.00186709 -0.08005805 0.05061751 0.33318892 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.11548586
27 0.00000000 0.00000000 0.00000000 0.00000000 0.25771685
28 -0.00000529 -0.00437068 -0.06741376 -0.03216403 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.05164685
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.05135448
32 0.00000000 0.00000000 0.00000000 0.00000000 0.57627238
33 -0.00000529 -0.00437068 -0.06741376 -0.03216403 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.25625793
35 0.00008511 -0.01010235 -0.14149314 -0.06789670 0.00000000
36 0.99941077 0.19327989 0.11116100 0.11329224 0.00000000
37 -0.00652693 0.00807485 0.24714570 -0.05331875 0.00000000
38 -0.00591830 0.00488915 -2.64558335 0.36484925 0.00000000
39 -0.00147533 0.24615972 2.18609992 -0.76679190 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.11594617
41 0.00000000 0.00000000 0.00000000 0.00000000 0.57856934
42 -0.00057262 -0.00504771 0.04859430 0.14168326 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.41816530
44 0.00000000 0.00000000 0.00000000 0.00000000 -2.08663743
45 0.00189968 0.02753821 -0.16616747 -0.50791014 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.23543586
47 0.00000000 0.00000000 0.00000000 0.00000000 1.17482079
48 -0.00357309 0.01441265 0.09429495 0.28748736 0.00000000
49 0.00078951 -0.00043992 0.02475299 -0.00046169 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005612
52 0.00078951 -0.00043992 0.02475299 -0.00046169 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00028002
54 0.00064388 0.00027195 0.02104869 -0.00437113 0.00000000
55 0.00038849 0.00218691 0.27215811 -0.03764682 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00086027
58 0.00038849 0.00218691 0.27215811 -0.03764682 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00429271
60 0.00134578 -0.00290788 0.28866177 -0.02386631 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.16899058
62 0.00000000 0.00000000 0.00000000 0.00000000 0.37711734
63 -0.00028357 -0.00488593 0.03246407 0.09547979 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.07557489
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.07537293
67 0.00000000 0.00000000 0.00000000 0.00000000 0.84326001
68 -0.00028357 -0.00488593 0.03246407 0.09547979 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.37610958
70 -0.00079212 -0.00876990 0.06805805 0.20371247 0.00000000
6 7 8 9 10
1 0.00000000 -0.09668931 0.00000000 0.00000000 -0.26344861
2 0.00000000 0.12104105 0.00000000 0.00000000 -0.02585344
3 0.00000000 -0.82908863 0.00000000 0.00000000 0.45229363
4 0.00000000 0.36088256 0.00000000 0.00000000 -0.82379356
5 0.39332127 0.00000000 0.63776685 0.21631326 0.00000000
6 -0.07882218 0.00000000 -0.21631326 0.63776685 0.00000000
7 0.00000000 0.42594415 0.00000000 0.00000000 -0.73129480
8 -1.42988245 0.00000000 -2.32408606 -0.78826711 0.00000000
9 0.28655061 0.00000000 0.78826711 -2.32408606 0.00000000
10 0.00000000 -1.53152375 0.00000000 0.00000000 2.69507025
11 0.73758734 0.00000000 1.28945084 0.43734683 0.00000000
12 -0.14781362 0.00000000 -0.43734683 1.28945084 0.00000000
13 0.00000000 0.79118307 0.00000000 0.00000000 -1.77721237
14 0.00000000 0.00300397 0.00000000 0.00000000 -0.00461920
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00096457 0.00000000 0.00181155 0.00061443 0.00000000
17 0.00000000 0.00300397 0.00000000 0.00000000 -0.00461920
18 0.00019330 0.00000000 -0.00061443 0.00181155 0.00000000
19 0.00000000 0.01403430 0.00000000 0.00000000 -0.00238462
20 0.00000000 0.10279578 0.00000000 0.00000000 -0.04559213
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00822169 0.00000000 -0.01143649 -0.00387895 0.00000000
23 0.00000000 0.10279578 0.00000000 0.00000000 -0.04559213
24 -0.00164764 0.00000000 0.00387895 -0.01143649 0.00000000
25 0.00000000 0.04718185 0.00000000 0.00000000 -0.04603352
26 0.57627238 0.00000000 0.92752153 0.31459021 0.00000000
27 -0.05164685 0.00000000 -0.14068902 0.41480024 0.00000000
28 0.00000000 0.28101533 0.00000000 0.00000000 -0.46632457
29 0.25771685 0.00000000 0.41480024 0.14068902 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.25625793 0.00000000 0.41560072 0.14096052 0.00000000
32 -0.11548586 0.00000000 -0.31459021 0.92752153 0.00000000
33 0.00000000 0.28101533 0.00000000 0.00000000 -0.46632457
34 -0.05135448 0.00000000 -0.14096052 0.41560072 0.00000000
35 0.00000000 0.61306942 0.00000000 0.00000000 -1.06176683
36 0.00000000 -0.02545905 0.00000000 0.00000000 0.40323432
37 0.00000000 0.05624988 0.00000000 0.00000000 0.08783108
38 0.00000000 -0.47935563 0.00000000 0.00000000 -0.77885853
39 0.00000000 0.24847425 0.00000000 0.00000000 0.86151496
40 0.57856934 0.00000000 -0.39113564 -0.13266263 0.00000000
41 -0.11594617 0.00000000 0.13266263 -0.39113564 0.00000000
42 0.00000000 -0.47897088 0.00000000 0.00000000 -0.61467665
43 -2.08663743 0.00000000 1.41346343 0.47940855 0.00000000
44 0.41816530 0.00000000 -0.47940855 1.41346343 0.00000000
45 0.00000000 1.71000186 0.00000000 0.00000000 2.25807765
46 1.17482079 0.00000000 -0.86026316 -0.29177799 0.00000000
47 -0.23543586 0.00000000 0.29177799 -0.86026316 0.00000000
48 0.00000000 -0.98433681 0.00000000 0.00000000 -1.60525048
49 0.00000000 0.00095102 0.00000000 0.00000000 0.00786620
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00028002 0.00000000 0.00267761 0.00090817 0.00000000
52 0.00000000 0.00095102 0.00000000 0.00000000 0.00786620
53 -0.00005612 0.00000000 -0.00090817 0.00267761 0.00000000
54 0.00000000 0.01155561 0.00000000 0.00000000 0.00360853
55 0.00000000 0.06397858 0.00000000 0.00000000 0.08792531
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00429271 0.00000000 -0.01837964 -0.00623388 0.00000000
58 0.00000000 0.06397858 0.00000000 0.00000000 0.08792531
59 0.00086027 0.00000000 0.00623388 -0.01837964 0.00000000
60 0.00000000 0.00847566 0.00000000 0.00000000 0.09250229
61 0.84326001 0.00000000 -0.56555446 -0.19182077 0.00000000
62 -0.07557489 0.00000000 0.08578486 -0.25292364 0.00000000
63 0.00000000 -0.31334086 0.00000000 0.00000000 -0.38849353
64 0.37711734 0.00000000 -0.25292364 -0.08578486 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.37610958 0.00000000 -0.25400901 -0.08615298 0.00000000
67 -0.16899058 0.00000000 0.19182077 -0.56555446 0.00000000
68 0.00000000 -0.31334086 0.00000000 0.00000000 -0.38849353
69 -0.07537293 0.00000000 0.08615298 -0.25400901 0.00000000
70 0.00000000 -0.68817329 0.00000000 0.00000000 -0.89212565
11 12 13 14 15
1 -0.89527726 2.81600255 0.49543913 0.00000000 0.00000000
2 -0.23155801 1.34287283 0.07141223 0.00000000 0.00000000
3 1.52636430 -6.64884333 -1.02913997 0.00000000 0.00000000
4 0.03453294 0.63713942 0.11842736 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.58602758 -0.28962493
6 0.00000000 0.00000000 0.00000000 -0.28962493 -0.58602758
7 -0.19462259 -0.10962923 -1.33357810 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -2.20739928 1.09093479
9 0.00000000 0.00000000 0.00000000 1.09093479 2.20739928
10 0.74291439 0.41948890 4.91303781 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.31174559 -0.15407005
12 0.00000000 0.00000000 0.00000000 -0.15407005 -0.31174559
13 -0.42376404 -0.31341953 -0.84982281 0.00000000 0.00000000
14 -0.02005987 0.05912386 0.05140180 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.02353659 0.01163219
17 -0.02005987 0.05912386 0.05140180 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.01163219 0.02353659
19 -0.01430299 0.05770947 -0.06335857 0.00000000 0.00000000
20 -0.22881274 0.98134235 -0.04655598 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.16487276 -0.08148296
23 -0.22881274 0.98134235 -0.04655598 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.08148296 -0.16487276
25 -0.23964219 1.00192369 0.70173212 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.87178928 -0.43085329
27 0.00000000 0.00000000 0.00000000 -0.19268345 -0.38987602
28 -0.11791728 -0.06536324 -0.90242961 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.38987602 -0.19268345
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.38777795 -0.19164655
32 0.00000000 0.00000000 0.00000000 -0.43085329 -0.87178928
33 -0.11791728 -0.06536324 -0.90242961 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.19164655 -0.38777795
35 -0.28771000 -0.16036623 -1.94368286 0.00000000 0.00000000
36 -2.75751176 -0.73937853 0.41644236 0.00000000 0.00000000
37 -1.28186969 -0.52261407 0.03869814 0.00000000 0.00000000
38 6.50835386 2.26544651 -0.83953036 0.00000000 0.00000000
39 -0.61872720 -0.39476247 0.02747745 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.83827135 -0.90850540
41 0.00000000 0.00000000 0.00000000 -0.90850540 -1.83827135
42 -0.02154875 -0.22250544 1.53551383 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -6.98297042 3.45110440
44 0.00000000 0.00000000 0.00000000 3.45110440 6.98297042
45 0.07521480 0.85393434 -5.70868049 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.30817596 -0.64652312
47 0.00000000 0.00000000 0.00000000 -0.64652312 -1.30817596
48 -0.12161241 -0.48166801 1.07770171 0.00000000 0.00000000
49 -0.05850434 -0.01459572 0.05006687 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01313949 -0.00649376
52 -0.05850434 -0.01459572 0.05006687 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00649376 -0.01313949
54 -0.05360881 -0.01676129 -0.06499658 0.00000000 0.00000000
55 -0.92083633 -0.31610522 -0.08184242 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.09230608 0.04561926
58 -0.92083633 -0.31610522 -0.08184242 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.04561926 0.09230608
60 -0.94897089 -0.33484759 0.69187226 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.71684404 -1.34271117
62 0.00000000 0.00000000 0.00000000 -0.60047869 -1.21500959
63 -0.01335577 -0.13480373 1.03319076 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.21500959 -0.60047869
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.21586360 -0.60090076
67 0.00000000 0.00000000 0.00000000 -1.34271117 -2.71684404
68 -0.01335577 -0.13480373 1.03319076 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.60090076 -1.21586360
70 -0.02918317 -0.32871433 2.24291535 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.16543185
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01521270
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.22228688
4 0.00000000 0.00000000 0.00000000 0.00000000 0.47889183
5 1.83350575 -0.63926009 -0.92477283 -0.27115307 0.00000000
6 -0.63926009 -1.83350575 0.27115307 -0.92477283 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 1.54740211
8 -6.93860539 2.41917622 3.48439643 1.02166150 0.00000000
9 2.41917622 6.93860539 -1.02166150 3.48439643 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -5.94005085
11 1.30644366 -0.45549750 -0.70423700 -0.20648966 0.00000000
12 -0.45549750 -1.30644366 0.20648966 -0.70423700 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.60132747
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00507758
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01569697 0.00547282 -0.09769945 -0.02864650 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00507758
18 0.00547282 0.01569697 0.02864650 -0.09769945 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01256436
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07775021
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.09683014 -0.03376027 0.65499931 0.19205265 0.00000000
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69 -1.04506611 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.95385708 3.66927976 -0.08799460 -0.28815954
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.99941077 0.19327989 -0.11116100 -0.11329224 0.00000000
2 -0.00652693 0.00807485 -0.24714570 0.05331875 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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60 0.00000000 0.54838357 0.28262293 3.19514167 -3.41417618
61 -1.02887601 0.00000000 0.00000000 0.00000000 0.00000000
62 -2.01753775 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.36574198 1.96055692 -0.08093677 -0.16542565
64 -0.46012734 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.46049310 0.00000000 0.00000000 0.00000000 0.00000000
67 -4.51135155 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.36574198 1.96055692 -0.08093677 -0.16542565
69 -2.01914150 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.13443736 4.20591293 -0.09224918 -0.28682271
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49888402
2 0.05729874
3 0.25009750
4 0.34890240
5 0.44306076
6 0.44306076
7 0.50088989
8 0.59777341
9 0.59777341
10 0.83724403
11 1.14144176
12 1.24298779
13 1.68481851
14 1.82317002
15 1.82317002
16 1.89784260
17 1.89784260
18 1.95825611
19 1.95825611
20 2.01290600
21 2.05673394
22 2.05673394
23 2.12274684
24 2.12274684
25 2.14404477
26 2.32086682
27 2.32086682
28 2.87601771
29 3.06611281
30 3.15241469
31 4.33136461
32 4.41624669
33 4.41624669
34 4.51694126
35 4.51694126
36 4.79270327
37 6.02637585
38 6.02637585
39 6.03974054
40 6.05222493
41 6.05222493
42 6.05393791
43 6.05393791
44 6.08470043
45 6.08470043
46 6.08619199
47 6.08619199
48 6.12816644
49 6.12816644
50 6.28668075
51 8.04985854
52 8.04985854
53 8.11351222
54 8.11351222
55 8.11368398
56 8.16805620
57 8.16805620
58 8.30227252
59 8.30227252
60 8.79417835
61 9.62002029
62 9.69130415
63 9.69130415
64 9.69836502
65 9.75958795
66 9.75958795
67 9.76574670
68 9.96450271
69 22.24280224
70 23.07151575
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49888402
2 0.05729874
3 0.25009750
4 0.34890240
5 0.44306076
6 0.44306076
7 0.50088989
8 0.59777341
9 0.59777341
10 0.83724403
11 1.14144176
12 1.24298779
13 1.68481851
14 1.82317002
15 1.82317002
16 1.89784260
17 1.89784260
18 1.95825611
19 1.95825611
20 2.01290600
21 2.05673394
22 2.05673394
23 2.12274684
24 2.12274684
25 2.14404477
26 2.32086682
27 2.32086682
28 2.87601771
29 3.06611281
30 3.15241469
31 4.33136461
32 4.41624669
33 4.41624669
34 4.51694126
35 4.51694126
36 4.79270327
37 6.02637585
38 6.02637585
39 6.03974054
40 6.05222493
41 6.05222493
42 6.05393791
43 6.05393791
44 6.08470043
45 6.08470043
46 6.08619199
47 6.08619199
48 6.12816644
49 6.12816644
50 6.28668075
51 8.04985854
52 8.04985854
53 8.11351222
54 8.11351222
55 8.11368398
56 8.16805620
57 8.16805620
58 8.30227252
59 8.30227252
60 8.79417835
61 9.62002029
62 9.69130415
63 9.69130415
64 9.69836502
65 9.75958795
66 9.75958795
67 9.76574670
68 9.96450271
69 22.24280224
70 23.07151575
Total CPU time for UHF = 2.008 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.559 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 | 0.562775 | 15.313893 |
| 2 | 0.578162 | 15.732592 |
| 3 | 0.780331 | 21.233891 |
| 4 | 0.797288 | 21.695325 |
| 5 | 0.851712 | 23.176268 |
| 6 | 0.863595 | 23.499630 |
| 7 | 0.966011 | 26.286506 |
| 8 | 0.966011 | 26.286506 |
| 9 | 1.001862 | 27.262057 |
| 10 | 1.001862 | 27.262057 |
| 11 | 1.027631 | 27.963261 |
| 12 | 1.058392 | 28.800318 |
| 13 | 1.116205 | 30.373493 |
| 14 | 1.116205 | 30.373493 |
| 15 | 1.126280 | 30.647642 |
| 16 | 1.126280 | 30.647642 |
| 17 | 1.357951 | 36.951734 |
| 18 | 1.366916 | 37.195667 |
| 19 | 1.695904 | 46.147894 |
| 20 | 1.712927 | 46.611108 |
-------------------------------------------------------------
*** 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| -13.575326 -13.575326| 0.131039 0.131039| 0.955225 0.955225| -13.450154 -13.450154|
| 2| 1.559178 1.559178| -0.889032 -0.889032| 0.976098 0.976098| 0.691395 0.691395|
| 3| 6.805500 6.805500| -0.188091 -0.188091| 0.992342 0.992342| 6.618849 6.618849|
| 4| 9.494118 9.494118| -0.992349 -0.992349| 0.966460 0.966460| 8.535052 8.535052|
| 5| 12.056297 12.056297| -0.463440 -0.463440| 0.983855 0.983855| 11.600340 11.600340|
| 6| 12.056297 12.056297| -0.463440 -0.463440| 0.983855 0.983855| 11.600340 11.600340|
| 7| 13.629908 13.629908| -0.805813 -0.805813| 0.945174 0.945174| 12.868274 12.868274|
| 8| 16.266243 16.266243| -0.666046 -0.666046| 0.971027 0.971027| 15.619494 15.619494|
| 9| 16.266243 16.266243| -0.666046 -0.666046| 0.971027 0.971027| 15.619494 15.619494|
| 10| 22.782571 22.782571| -0.951369 -0.951369| 0.725893 0.725893| 22.091979 22.091979|
| 11| 31.060212 31.060212| -0.468932 -0.468932| 0.369330 0.369330| 30.887022 30.887022|
| 12| 33.823420 33.823420| -0.770206 -0.770206| 0.533817 0.533817| 33.412272 33.412272|
| 13| 45.846247 45.846247| -0.851461 -0.851461| 0.560986 0.560986| 45.368589 45.368589|
| 14| 49.610983 49.610983| -0.867773 -0.867773| 0.760402 0.760402| 48.951127 48.951127|
| 15| 49.610983 49.610983| -0.867773 -0.867773| 0.760402 0.760402| 48.951127 48.951127|
| 16| 51.642927 51.642927| -0.993946 -0.993946| 0.848170 0.848170| 50.799892 50.799892|
| 17| 51.642927 51.642927| -0.993946 -0.993946| 0.848170 0.848170| 50.799892 50.799892|
| 18| 53.286863 53.286863| -3.467249 -3.467249| 0.064890 0.064890| 53.061872 53.061872|
| 19| 53.286863 53.286863| -3.467249 -3.467249| 0.064890 0.064890| 53.061872 53.061872|
| 20| 54.773962 54.773962| -1.152377 -1.152377| 0.544777 0.544777| 54.146174 54.146174|
| 21| 55.966581 55.966581| -0.659936 -0.659936| 0.942507 0.942507| 55.344587 55.344587|
| 22| 55.966581 55.966581| -0.659936 -0.659936| 0.942507 0.942507| 55.344587 55.344587|
| 23| 57.762884 57.762884| -0.794070 -0.794070| 0.937896 0.937896| 57.018129 57.018129|
| 24| 57.762884 57.762884| -0.794070 -0.794070| 0.937896 0.937896| 57.018129 57.018129|
| 25| 58.342430 58.342430| -1.137016 -1.137016| 0.740259 0.740259| 57.500744 57.500744|
| 26| 63.154003 63.154003| -1.187413 -1.187413| 0.494522 0.494522| 62.566801 62.566801|
| 27| 63.154003 63.154003| -1.187413 -1.187413| 0.494522 0.494522| 62.566801 62.566801|
| 28| 78.260428 78.260428| -1.296646 -1.296646| 0.253681 0.253681| 77.931494 77.931494|
| 29| 83.433179 83.433179| 0.412231 0.412231| 0.242024 0.242024| 83.532949 83.532949|
| 30| 85.781573 85.781573| -0.052704 -0.052704| 0.544668 0.544668| 85.752867 85.752867|
| 31| 117.862434 117.862434| -0.893081 -0.893081| 0.506833 0.506833| 117.409792 117.409792|
| 32| 120.172193 120.172193| -0.743251 -0.743251| 0.876224 0.876224| 119.520939 119.520939|
| 33| 120.172193 120.172193| -0.743251 -0.743251| 0.876224 0.876224| 119.520939 119.520939|
| 34| 122.912232 122.912232| -0.955815 -0.955815| 0.757093 0.757093| 122.188592 122.188592|
| 35| 122.912232 122.912232| -0.955815 -0.955815| 0.757093 0.757093| 122.188592 122.188592|
| 36| 130.416099 130.416099| -1.751083 -1.751083| 0.607584 0.607584| 129.352168 129.352168|
| 37| 163.986039 163.986039| -0.835567 -0.835567| 0.942235 0.942235| 163.198739 163.198739|
| 38| 163.986039 163.986039| -0.835567 -0.835567| 0.942235 0.942235| 163.198739 163.198739|
| 39| 164.349711 164.349711| -0.603398 -0.603398| 0.927012 0.927012| 163.790354 163.790354|
| 40| 164.689429 164.689429| -0.968567 -0.968567| 0.948131 0.948131| 163.771100 163.771100|
| 41| 164.689429 164.689429| -0.968567 -0.968567| 0.948131 0.948131| 163.771100 163.771100|
| 42| 164.736041 164.736041| -0.979339 -0.979339| 0.948848 0.948848| 163.806798 163.806798|
| 43| 164.736041 164.736041| -0.979339 -0.979339| 0.948848 0.948848| 163.806798 163.806798|
| 44| 165.573132 165.573132| -1.016333 -1.016333| 0.946860 0.946860| 164.610807 164.610807|
| 45| 165.573132 165.573132| -1.016333 -1.016333| 0.946860 0.946860| 164.610807 164.610807|
| 46| 165.613720 165.613720| -1.014126 -1.014126| 0.945420 0.945420| 164.654945 164.654945|
| 47| 165.613720 165.613720| -1.014126 -1.014126| 0.945420 0.945420| 164.654945 164.654945|
| 48| 166.755903 166.755903| -1.048727 -1.048727| 0.930113 0.930113| 165.780467 165.780467|
| 49| 166.755903 166.755903| -1.048727 -1.048727| 0.930113 0.930113| 165.780467 165.780467|
| 50| 171.069297 171.069297| -1.181053 -1.181053| 0.880735 0.880735| 170.029102 170.029102|
| 51| 219.047808 219.047808| -2.037503 -2.037503| 0.867176 0.867176| 217.280933 217.280933|
| 52| 219.047808 219.047808| -2.037503 -2.037503| 0.867176 0.867176| 217.280933 217.280933|
| 53| 220.779913 220.779913| -2.412360 -2.412360| 0.859287 0.859287| 218.707002 218.707002|
| 54| 220.779913 220.779913| -2.412360 -2.412360| 0.859287 0.859287| 218.707002 218.707002|
| 55| 220.784587 220.784587| -1.580235 -1.580235| 0.780660 0.780660| 219.550960 219.550960|
| 56| 222.264130 222.264130| -2.580876 -2.580876| 0.840852 0.840852| 220.093995 220.093995|
| 57| 222.264130 222.264130| -2.580876 -2.580876| 0.840852 0.840852| 220.093995 220.093995|
| 58| 225.916342 225.916342| -3.303434 -3.303434| 0.658103 0.658103| 223.742342 223.742342|
| 59| 225.916342 225.916342| -3.303434 -3.303434| 0.658103 0.658103| 223.742342 223.742342|
| 60| 239.301782 239.301782| -2.425066 -2.425066| 0.399675 0.399675| 238.332544 238.332544|
| 61| 261.774086 261.774086| -2.921283 -2.921283| 0.547641 0.547641| 260.174272 260.174272|
| 62| 263.713818 263.713818| -1.878769 -1.878769| 0.858191 0.858191| 262.101476 262.101476|
| 63| 263.713818 263.713818| -1.878769 -1.878769| 0.858191 0.858191| 262.101476 262.101476|
| 64| 263.905954 263.905954| -2.766261 -2.766261| 0.690479 0.690479| 261.995908 261.995908|
| 65| 265.571915 265.571915| -2.059817 -2.059817| 0.870875 0.870875| 263.778073 263.778073|
| 66| 265.571915 265.571915| -2.059817 -2.059817| 0.870875 0.870875| 263.778073 263.778073|
| 67| 265.739503 265.739503| -2.253536 -2.253536| 0.867972 0.867972| 263.783498 263.783498|
| 68| 271.147930 271.147930| -1.923233 -1.923233| 0.513209 0.513209| 270.160910 270.160910|
| 69| 605.257478 605.257478| -0.873686 -0.873686| 0.972512 0.972512| 604.407808 604.407808|
| 70| 627.807921 627.807921| -1.841138 -1.841138| 0.183285 0.183285| 627.470469 627.470469|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.450154 eV
UG0W0 LUMO energy: 0.691395 eV
UG0W0 HOMO-LUMO gap : 14.141549 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.033850 au
RPA@UG0W0 correlation energy: -0.030333 au
GM@UG0W0 total energy : -1.061036 au
GM@UG0W0 correlation energy: -0.057519 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.276589 | 7.526376 |
| 2 | 0.297576 | 8.097465 |
| 3 | 0.468512 | 12.748856 |
| 4 | 0.487130 | 13.255496 |
| 5 | 0.572775 | 15.586007 |
| 6 | 0.572775 | 15.586007 |
| 7 | 0.593061 | 16.138025 |
| 8 | 0.596262 | 16.225127 |
| 9 | 0.611268 | 16.633437 |
| 10 | 0.611268 | 16.633437 |
| 11 | 0.645450 | 17.563593 |
| 12 | 0.676678 | 18.413335 |
| 13 | 0.805031 | 21.905998 |
| 14 | 0.805031 | 21.905998 |
| 15 | 0.815300 | 22.185456 |
| 16 | 0.815300 | 22.185456 |
| 17 | 1.018692 | 27.720016 |
| 18 | 1.030545 | 28.042553 |
| 19 | 1.275274 | 34.701985 |
| 20 | 1.281318 | 34.866450 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.063093 1.130166 0.224207
3 0.000000 0.000000 0.477748 0.228243 0.071290
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 0.288530 0.083249 0.033092
9 -0.041951 1.333970 0.000000 1.781237 0.725875
10 1.333970 0.041951 -0.000000 1.781237 0.725875
11 0.000000 -0.000000 0.794071 0.630549 0.271325
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.155666 0.033720 0.000000 0.025369 0.013615
14 -0.033720 0.155666 0.000000 0.025369 0.013615
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 -0.227749 0.051870 0.035636
19 0.000000 -0.000000 0.047349 0.002242 0.001906
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.526376 eV f = 0.0000 <S**2> = 0.2595
-------------------------------------------------------------
1A -> 2A = -0.695999
1A -> 4A = -0.110025
1B -> 2B = -0.695999
1B -> 4B = 0.110025
-------------------------------------------------------------
Excitation n. 2: 8.097465 eV f = 0.2242 <S**2> = 0.1456
-------------------------------------------------------------
1A -> 2A = 0.695853
1B -> 2B = -0.695853
-------------------------------------------------------------
Excitation n. 3: 12.748856 eV f = 0.0713 <S**2> = 1.1264
-------------------------------------------------------------
1A -> 3A = 0.693848
1B -> 3B = 0.693848
-------------------------------------------------------------
Excitation n. 4: 13.255496 eV f = 0.0000 <S**2> = 0.9918
-------------------------------------------------------------
1A -> 3A = 0.702192
1B -> 3B = -0.702192
-------------------------------------------------------------
Excitation n. 5: 15.586007 eV f = 0.0000 <S**2> = 1.1930
-------------------------------------------------------------
1A -> 5A = 0.677468
1A -> 6A = -0.136745
1A -> 9A = -0.139564
1B -> 5B = -0.685359
1B -> 8B = -0.122210
-------------------------------------------------------------
Excitation n. 6: 15.586007 eV f = 0.0000 <S**2> = 1.1930
-------------------------------------------------------------
1A -> 5A = 0.136745
1A -> 6A = 0.677468
1A -> 8A = -0.139564
1B -> 6B = 0.685359
1B -> 9B = -0.122210
-------------------------------------------------------------
Excitation n. 7: 16.138025 eV f = 0.0000 <S**2> = 0.9454
-------------------------------------------------------------
1A -> 2A = 0.111167
1A -> 4A = -0.693004
1B -> 2B = 0.111167
1B -> 4B = 0.693004
-------------------------------------------------------------
Excitation n. 8: 16.225127 eV f = 0.0331 <S**2> = 0.8478
-------------------------------------------------------------
1A -> 4A = 0.674430
1A -> 7A = -0.164804
1B -> 4B = 0.674430
1B -> 7B = -0.164804
-------------------------------------------------------------
Excitation n. 9: 16.633437 eV f = 0.7259 <S**2> = 0.8337
-------------------------------------------------------------
1A -> 5A = 0.663585
1A -> 6A = -0.154828
1A -> 9A = -0.175965
1B -> 5B = 0.672771
1B -> 6B = 0.108143
1B -> 8B = 0.152521
1B -> 9B = -0.109756
-------------------------------------------------------------
Excitation n. 10: 16.633437 eV f = 0.7259 <S**2> = 0.8337
-------------------------------------------------------------
1A -> 5A = 0.154828
1A -> 6A = 0.663585
1A -> 8A = -0.175965
1B -> 5B = 0.108143
1B -> 6B = -0.672771
1B -> 8B = 0.109756
1B -> 9B = 0.152521
-------------------------------------------------------------
Excitation n. 11: 17.563593 eV f = 0.2713 <S**2> = 1.1538
-------------------------------------------------------------
1A -> 4A = -0.179733
1A -> 7A = -0.670237
1A -> 10A = -0.103774
1B -> 4B = -0.179733
1B -> 7B = -0.670237
1B -> 10B = 0.103774
-------------------------------------------------------------
Excitation n. 12: 18.413335 eV f = 0.0000 <S**2> = 0.7166
-------------------------------------------------------------
1A -> 7A = -0.694671
1A -> 10A = -0.107102
1B -> 7B = 0.694671
1B -> 10B = -0.107102
-------------------------------------------------------------
Excitation n. 13: 21.905998 eV f = 0.0136 <S**2> = 1.1653
-------------------------------------------------------------
1A -> 6A = -0.172671
1A -> 8A = -0.584036
1A -> 9A = -0.350341
1B -> 6B = 0.177503
1B -> 8B = 0.491233
1B -> 9B = 0.471729
-------------------------------------------------------------
Excitation n. 14: 21.905998 eV f = 0.0136 <S**2> = 1.1653
-------------------------------------------------------------
1A -> 5A = -0.172671
1A -> 8A = 0.350341
1A -> 9A = -0.584036
1B -> 5B = -0.177503
1B -> 8B = 0.471729
1B -> 9B = -0.491233
-------------------------------------------------------------
Excitation n. 15: 22.185456 eV f = 0.0000 <S**2> = 0.8077
-------------------------------------------------------------
1A -> 6A = -0.146738
1A -> 8A = -0.691046
1B -> 6B = -0.145237
1B -> 8B = -0.193262
1B -> 9B = -0.663589
-------------------------------------------------------------
Excitation n. 16: 22.185456 eV f = 0.0000 <S**2> = 0.8077
-------------------------------------------------------------
1A -> 5A = -0.146738
1A -> 9A = -0.691046
1B -> 5B = 0.145237
1B -> 8B = -0.663589
1B -> 9B = 0.193262
-------------------------------------------------------------
Excitation n. 17: 27.720016 eV f = 0.0000 <S**2> = 1.2538
-------------------------------------------------------------
1A -> 7A = -0.103621
1A -> 10A = 0.694584
1B -> 7B = 0.103621
1B -> 10B = 0.694584
-------------------------------------------------------------
Excitation n. 18: 28.042553 eV f = 0.0356 <S**2> = 0.7461
-------------------------------------------------------------
1A -> 7A = -0.100900
1A -> 10A = 0.695767
1B -> 7B = -0.100900
1B -> 10B = -0.695767
-------------------------------------------------------------
Excitation n. 19: 34.701985 eV f = 0.0019 <S**2> = 1.0828
-------------------------------------------------------------
1A -> 11A = -0.698002
1B -> 11B = 0.698002
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Excitation n. 20: 34.866450 eV f = 0.0000 <S**2> = 0.9655
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1A -> 11A = 0.688538
1A -> 12A = 0.147678
1B -> 11B = 0.688538
1B -> 12B = -0.147678
Thomas-Reiche-Kuhn sum rule = 2.116436
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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 = -1.0035169635
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Total CPU time for G0W0 = 0.515 seconds
Total CPU time for QuAcK = 19.208 seconds
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