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sfBSE/output/H2/BSE/h2_bse_38.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000100 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.613639 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 4.4408563948
------------------
Nuclear repulsion energy = 0.2251817918
------------------
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 = 1.194 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8667703314 | -0.4421812077 | 1.000000 |
| 2 | -0.9030237176 | -0.4225352424 | 0.047543 |
| 3 | -0.9343178790 | -0.4585039803 | 0.061681 |
| 4 | -0.9712148551 | -0.5200498695 | 0.053826 |
| 5 | -0.9922871141 | -0.5695180162 | 0.032123 |
| 6 | -0.9991015804 | -0.5966145021 | 0.015696 |
| 7 | -1.0007589137 | -0.6096126001 | 0.007120 |
| 8 | -1.0011182913 | -0.6156396520 | 0.003158 |
| 9 | -1.0011928964 | -0.6184056722 | 0.001396 |
| 10 | -1.0012081304 | -0.6196680952 | 0.000618 |
| 11 | -1.0012112216 | -0.6202419617 | 0.000274 |
| 12 | -1.0012118474 | -0.6205020414 | 0.000122 |
| 13 | -1.0012119740 | -0.6206196494 | 0.000055 |
| 14 | -1.0012119996 | -0.6206727461 | 0.000025 |
| 15 | -1.0012120047 | -0.6206966901 | 0.000011 |
| 16 | -1.0012120058 | -0.6207074787 | 0.000005 |
| 17 | -1.0012120060 | -0.6207123370 | 0.000002 |
| 18 | -1.0012120060 | -0.6207145238 | 0.000001 |
| 19 | -1.0012120060 | -0.6207155078 | 0.000000 |
| 20 | -1.0012120060 | -0.6207159505 | 0.000000 |
| 21 | -1.0012120060 | -0.6207161496 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4536602468 au
One-electron a energy: -0.7268301234 au
One-electron b energy: -0.7268301234 au
Kinetic energy: 0.9907395775 au
Kinetic a energy: 0.4953697888 au
Kinetic b energy: 0.4953697888 au
Potential energy: -2.4443998243 au
Potential a energy: -1.2221999121 au
Potential b energy: -1.2221999121 au
-------------------------------------------------
Two-electron energy: 0.2272664490 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2272664490 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8479825986 au
Hartree aa energy: 0.3103580748 au
Hartree ab energy: 0.2272664490 au
Hartree bb energy: 0.3103580748 au
Exchange energy: -0.6207161496 au
Exchange a energy: -0.3103580748 au
Exchange b energy: -0.3103580748 au
-------------------------------------------------
Electronic energy: -1.2263937978 au
Nuclear repulsion: 0.2251817918 au
UHF energy: -1.0012120060 au
-------------------------------------------------
UHF HOMO a energy: -13.593819 eV
UHF LUMO a energy: 1.448535 eV
UHF HOMOa-LUMOa gap: 15.042354 eV
-------------------------------------------------
UHF HOMO b energy: -13.593819 eV
UHF LUMO b energy: 1.448535 eV
UHF HOMOb-LUMOb gap : 15.042354 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.204563
<S**2> (exact) : 0.000000
<S**2> : 0.965024
-------------------------------------------------
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 0.04362899 -0.73767188 0.01444502 0.00088850 0.00000000
2 -0.00402131 -0.02123030 -0.01085820 0.37132752 0.00000000
3 -0.01334761 0.77678196 0.11393313 -3.06498620 0.00000000
4 -0.00655310 -0.91916066 0.31185391 2.04378276 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.37252321
6 0.00000000 0.00000000 0.00000000 0.00000000 0.04830271
7 0.00040375 -0.00354882 0.05540970 -0.06740291 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.35710484
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.17596712
10 0.00046157 0.01388206 -0.20729745 0.24181782 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.69700831
12 0.00000000 0.00000000 0.00000000 0.00000000 0.09037662
13 0.00357725 -0.00454941 0.14073155 -0.14459012 0.00000000
14 0.00021457 -0.00877584 -0.00123706 0.02591523 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00288845
17 0.00021457 -0.00877584 -0.00123706 0.02591523 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00037453
19 0.00015994 -0.00839384 -0.00296215 0.02431866 0.00000000
20 0.00010831 -0.07716765 -0.01814441 0.32691076 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01518017
23 0.00010831 -0.07716765 -0.01814441 0.32691076 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00196832
25 0.00138574 -0.07849722 -0.00380657 0.33064285 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.54440399
27 0.00000000 0.00000000 0.00000000 0.00000000 0.03156854
28 0.00007231 -0.00237686 0.03732213 -0.04420625 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24346487
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.24465541
32 0.00000000 0.00000000 0.00000000 0.00000000 0.07058939
33 0.00007231 -0.00237686 0.03732213 -0.04420625 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03172291
35 0.00023666 -0.00544746 0.08189919 -0.09768256 0.00000000
36 1.00608640 0.15136541 -0.10025427 0.07389975 0.00000000
37 -0.00569423 0.00062646 -0.25523879 -0.01568372 0.00000000
38 -0.00601045 0.04234727 2.68344140 0.14023725 0.00000000
39 -0.00208466 0.12744979 -2.17479661 -0.48620441 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.62634718
41 0.00000000 0.00000000 0.00000000 0.00000000 0.08121444
42 -0.00063112 0.00405572 -0.04326460 0.09881455 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.26147022
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.29323041
45 0.00227136 -0.00708563 0.15158067 -0.36132532 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.27148220
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16486498
48 -0.00202475 0.01599068 -0.10756431 0.25020364 0.00000000
49 0.00075005 -0.00038382 -0.02434472 -0.00080129 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00151948
52 0.00075005 -0.00038382 -0.02434472 -0.00080129 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00019702
54 0.00065548 -0.00078522 -0.02321282 0.00125872 0.00000000
55 0.00051534 -0.00403304 -0.27965773 -0.00601044 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00842171
58 0.00051534 -0.00403304 -0.27965773 -0.00601044 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00109199
60 0.00101322 -0.00265317 -0.28147538 -0.02534044 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.91180804
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05287332
63 -0.00037132 0.00183785 -0.02816292 0.06521743 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40777295
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40845860
67 0.00000000 0.00000000 0.00000000 0.00000000 0.11822833
68 -0.00037132 0.00183785 -0.02816292 0.06521743 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05296222
70 -0.00090059 0.00465870 -0.06214199 0.14449874 0.00000000
6 7 8 9 10
1 0.00000000 -0.13649913 0.00000000 0.00000000 -0.19808083
2 0.00000000 0.08750032 0.00000000 0.00000000 -0.06494932
3 0.00000000 -0.57788509 0.00000000 0.00000000 0.65489055
4 0.00000000 0.26867502 0.00000000 0.00000000 -0.73577338
5 -0.04830271 0.00000000 -0.60035683 0.34389671 0.00000000
6 0.37252321 0.00000000 -0.34389671 -0.60035683 0.00000000
7 0.00000000 0.36876255 0.00000000 0.00000000 -0.68169266
8 0.17596712 0.00000000 2.18624759 -1.25232747 0.00000000
9 -1.35710484 0.00000000 1.25232747 2.18624759 0.00000000
10 0.00000000 -1.33431236 0.00000000 0.00000000 2.49332140
11 -0.09037662 0.00000000 -1.19648293 0.68536997 0.00000000
12 0.69700831 0.00000000 -0.68536997 -1.19648293 0.00000000
13 0.00000000 0.75550632 0.00000000 0.00000000 -1.54140720
14 0.00000000 0.00214088 0.00000000 0.00000000 -0.00395162
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00037453 0.00000000 -0.00185274 0.00106129 0.00000000
17 0.00000000 0.00214088 0.00000000 0.00000000 -0.00395162
18 -0.00288845 0.00000000 -0.00106129 -0.00185274 0.00000000
19 0.00000000 0.00687722 0.00000000 0.00000000 -0.00898893
20 0.00000000 0.06999860 0.00000000 0.00000000 -0.07376568
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00196832 0.00000000 0.00970396 -0.00555863 0.00000000
23 0.00000000 0.06999860 0.00000000 0.00000000 -0.07376568
24 0.01518017 0.00000000 0.00555863 0.00970396 0.00000000
25 0.00000000 0.06000627 0.00000000 0.00000000 -0.03122989
26 -0.07058939 0.00000000 -0.87475863 0.50107969 0.00000000
27 0.24346487 0.00000000 -0.22408965 -0.39120395 0.00000000
28 0.00000000 0.24255359 0.00000000 0.00000000 -0.43807183
29 -0.03156854 0.00000000 -0.39120395 0.22408965 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.03172291 0.00000000 -0.39051579 0.22369545 0.00000000
32 0.54440399 0.00000000 -0.50107969 -0.87475863 0.00000000
33 0.00000000 0.24255359 0.00000000 0.00000000 -0.43807183
34 0.24465541 0.00000000 -0.22369545 -0.39051579 0.00000000
35 0.00000000 0.53763414 0.00000000 0.00000000 -0.98277497
36 0.00000000 -0.07554069 0.00000000 0.00000000 0.28967219
37 0.00000000 0.02863763 0.00000000 0.00000000 0.10160016
38 0.00000000 -0.25630825 0.00000000 0.00000000 -0.84601235
39 0.00000000 0.16739220 0.00000000 0.00000000 0.75756247
40 -0.08121444 0.00000000 0.30440131 -0.17436732 0.00000000
41 0.62634718 0.00000000 0.17436732 0.30440131 0.00000000
42 0.00000000 -0.43820418 0.00000000 0.00000000 -0.56170386
43 0.29323041 0.00000000 -1.09697421 0.62836933 0.00000000
44 -2.26147022 0.00000000 -0.62836933 -1.09697421 0.00000000
45 0.00000000 1.56983735 0.00000000 0.00000000 2.03916601
46 -0.16486498 0.00000000 0.66676636 -0.38193745 0.00000000
47 1.27148220 0.00000000 0.38193745 0.66676636 0.00000000
48 0.00000000 -0.96806351 0.00000000 0.00000000 -1.34301540
49 0.00000000 -0.00020810 0.00000000 0.00000000 0.00548525
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00019702 0.00000000 -0.00344313 0.00197229 0.00000000
52 0.00000000 -0.00020810 0.00000000 0.00000000 0.00548525
53 0.00151948 0.00000000 -0.00197229 -0.00344313 0.00000000
54 0.00000000 0.00545898 0.00000000 0.00000000 0.01103537
55 0.00000000 0.03518054 0.00000000 0.00000000 0.10141471
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00109199 0.00000000 0.01872869 -0.01072818 0.00000000
58 0.00000000 0.03518054 0.00000000 0.00000000 0.10141471
59 -0.00842171 0.00000000 0.01072818 0.01872869 0.00000000
60 0.00000000 0.01821790 0.00000000 0.00000000 0.04806011
61 -0.11822833 0.00000000 0.44154795 -0.25292772 0.00000000
62 0.40777295 0.00000000 0.11311272 0.19746625 0.00000000
63 0.00000000 -0.28603819 0.00000000 0.00000000 -0.35880138
64 -0.05287332 0.00000000 0.19746625 -0.11311272 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.05296222 0.00000000 0.19607324 -0.11231477 0.00000000
67 0.91180804 0.00000000 0.25292772 0.44154795 0.00000000
68 0.00000000 -0.28603819 0.00000000 0.00000000 -0.35880138
69 0.40845860 0.00000000 0.11231477 0.19607324 0.00000000
70 0.00000000 -0.63546373 0.00000000 0.00000000 -0.80596292
11 12 13 14 15
1 -1.03555845 -2.73808383 0.00000000 0.00000000 0.00000000
2 -0.38978533 -1.25523759 0.00000000 0.00000000 0.00000000
3 2.10058841 6.31130886 0.00000000 0.00000000 0.00000000
4 -0.03729869 -0.64030845 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.35990112 0.61820358 -1.55603958
6 0.00000000 0.00000000 -0.61820358 -0.35990112 -1.29555659
7 -0.21698403 0.08694724 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 1.35858972 -2.33365495 5.87775121
9 0.00000000 0.00000000 2.33365495 1.35858972 4.89380824
10 0.79447685 -0.32392906 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.21189134 0.36396659 -1.09835732
12 0.00000000 0.00000000 -0.36396659 -0.21189134 -0.91449092
13 -0.28733165 0.13725952 0.00000000 0.00000000 0.00000000
14 -0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.01545918 -0.02655430 -0.00416000
17 -0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.02655430 0.01545918 -0.00346361
19 -0.03065739 -0.05283595 0.00000000 0.00000000 0.00000000
20 -0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.10114100 0.17373029 0.03080441
23 -0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.17373029 -0.10114100 0.02564772
25 -0.24347953 -0.97747181 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 -0.53245066 0.91459261 -2.29667037
27 0.00000000 0.00000000 -0.40901825 -0.23811917 -0.85516401
28 -0.14229241 0.05461707 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 -0.23811917 0.40901825 -1.02710221
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.24043739 0.41300025 -1.02676326
32 0.00000000 0.00000000 -0.91459261 -0.53245066 -1.91220485
33 -0.14229241 0.05461707 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 -0.41300025 -0.24043739 -0.85488180
35 -0.31648797 0.12383702 0.00000000 0.00000000 0.00000000
36 -2.63172889 1.05868069 0.00000000 0.00000000 0.00000000
37 -1.21645560 0.56303120 0.00000000 0.00000000 0.00000000
38 6.16952036 -2.71797809 0.00000000 0.00000000 0.00000000
39 -0.61733712 0.43415635 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 -1.01983857 1.75178076 0.65627528
41 0.00000000 0.00000000 -1.75178076 -1.01983857 0.54641397
42 0.06979098 0.22561059 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 3.87240526 -6.65164589 -2.49354887
44 0.00000000 0.00000000 6.65164589 3.87240526 -2.07612564
45 -0.25360170 -0.83167984 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.72480262 1.24499634 0.52682754
47 0.00000000 0.00000000 -1.24499634 -0.72480262 0.43863595
48 0.05088134 0.28612760 0.00000000 0.00000000 0.00000000
49 -0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00769946 0.01322538 -0.03483778
52 -0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.01322538 -0.00769946 -0.02900589
54 -0.05708892 0.00975270 0.00000000 0.00000000 0.00000000
55 -0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.05140892 -0.08830530 0.24233008
58 -0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.08830530 0.05140892 0.20176372
60 -0.85987489 0.48446532 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -1.50735116 2.58918307 0.96816415
62 0.00000000 0.00000000 -1.15791787 -0.67410793 0.36049541
63 0.04765562 0.14698717 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 -0.67410793 1.15791787 0.43297617
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.67518900 1.15977482 0.42968782
67 0.00000000 0.00000000 -2.58918307 -1.50735116 0.80609225
68 0.04765562 0.14698717 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -1.15977482 -0.67518900 0.35775754
70 0.10442088 0.32762799 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.24982043 -0.28965489 -0.19578980 0.00000000
2 0.00000000 0.10230610 -0.08697471 -0.12240558 0.00000000
3 0.00000000 -0.47465595 0.55603953 0.68550979 0.00000000
4 0.00000000 0.35300078 0.04405731 -0.15820313 0.00000000
5 -1.29555659 0.00000000 0.00000000 0.00000000 -0.53744305
6 1.55603958 0.00000000 0.00000000 0.00000000 -0.38287052
7 0.00000000 0.81194484 1.41123017 -1.61268800 0.00000000
8 4.89380824 0.00000000 0.00000000 0.00000000 2.04126141
9 -5.87775121 0.00000000 0.00000000 0.00000000 1.45417976
10 0.00000000 -3.10690849 -5.29771678 6.13655181 0.00000000
11 -0.91449092 0.00000000 0.00000000 0.00000000 -0.41939585
12 1.09835732 0.00000000 0.00000000 0.00000000 -0.29877455
13 0.00000000 0.85830339 1.08663043 -1.12731598 0.00000000
14 0.00000000 0.00466720 -0.06060616 -0.02532851 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00346361 0.00000000 0.00000000 0.00000000 -0.07693936
17 0.00000000 0.00466720 -0.06060616 -0.02532851 0.00000000
18 0.00416000 0.00000000 0.00000000 0.00000000 -0.05481104
19 0.00000000 0.00282540 0.09778608 0.03354395 0.00000000
20 0.00000000 0.04139233 0.27625714 0.04473951 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.02564772 0.00000000 0.00000000 0.00000000 0.53006130
23 0.00000000 0.04139233 0.27625714 0.04473951 0.00000000
24 -0.03080441 0.00000000 0.00000000 0.00000000 0.37761181
25 0.00000000 -0.02715670 -0.77470659 -0.38477793 0.00000000
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26 -4.80293700 -1.15509390 0.00000000 0.00000000 0.00000000
27 -0.51657369 2.14793873 0.00000000 0.00000000 0.00000000
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31 -2.15241954 -0.51765132 0.00000000 0.00000000 0.00000000
32 -1.15509390 4.80293700 0.00000000 0.00000000 0.00000000
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34 -0.51765132 2.15241954 0.00000000 0.00000000 0.00000000
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47 0.05015930 -0.20856483 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.62495758 0.01596560 0.04964102
49 0.00000000 0.00000000 0.00098702 3.56235896 3.47500279
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.02533067 0.00609196 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00098702 3.56235896 3.47500279
53 0.00609196 -0.02533067 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.02509026 3.55261738 3.51161806
55 0.00000000 0.00000000 -0.04519398 3.31711492 3.33670418
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.02572694 -0.00618726 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.04519398 3.31711492 3.33670418
59 -0.00618726 0.02572694 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.10174935 3.37413635 3.23667112
61 1.32474490 0.31859771 0.00000000 0.00000000 0.00000000
62 0.14248123 -0.59244393 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.55939924 0.06596113 -0.01543157
64 0.59244393 0.14248123 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.60387245 0.14522976 0.00000000 0.00000000 0.00000000
67 0.31859771 -1.32474490 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.55939924 0.06596113 -0.01543157
69 0.14522976 -0.60387245 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.50002566 0.13012120 -0.00213121
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00608640 -0.15136541 0.10025427 0.07389975 0.00000000
2 -0.00569423 -0.00062646 0.25523879 -0.01568372 0.00000000
3 -0.00601045 -0.04234727 -2.68344140 0.14023725 0.00000000
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7 0.00063112 0.00405572 -0.04326460 -0.09881455 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 2.27123395
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13 0.00202475 0.01599068 -0.10756431 -0.25020364 0.00000000
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17 0.00075005 0.00038382 0.02434472 -0.00080129 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00152604
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20 0.00051534 0.00403304 0.27965773 -0.00601044 0.00000000
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54 0.00015994 0.00839384 0.00296215 0.02431866 0.00000000
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63 -0.00007231 -0.00237686 0.03732213 0.04420625 0.00000000
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70 -0.00023666 -0.00544746 0.08189919 0.09768256 0.00000000
6 7 8 9 10
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39 0.00000000 0.26867502 0.00000000 0.00000000 0.73577338
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46 0.70001759 0.00000000 -0.92208883 1.02521002 0.00000000
47 0.06295942 0.00000000 1.02521002 0.92208883 0.00000000
48 0.00000000 -0.75550632 0.00000000 0.00000000 -1.54140720
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51 0.00290092 0.00000000 0.00142784 -0.00158752 0.00000000
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54 0.00000000 0.00687722 0.00000000 0.00000000 0.00898893
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61 0.54675442 0.00000000 -0.67414682 0.74953958 0.00000000
62 0.02199171 0.00000000 0.33520429 0.30148762 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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67 -4.50962083 -2.01637441 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334
69 -2.02097091 -0.90363119 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49956365
2 0.05323268
3 0.25264470
4 0.35285605
5 0.45343940
6 0.45343940
7 0.46245645
8 0.57569654
9 0.57569654
10 0.77972206
11 1.11670368
12 1.23752285
13 1.81128463
14 1.81128463
15 1.89195657
16 1.89195657
17 1.89281210
18 1.96209220
19 1.99515260
20 2.04268630
21 2.04268630
22 2.06681269
23 2.06681269
24 2.11324720
25 2.11324720
26 2.19381821
27 2.19381821
28 2.59672567
29 3.09130133
30 3.16307287
31 4.43161791
32 4.43161791
33 4.45966739
34 4.49519869
35 4.49519869
36 4.65472776
37 6.05431605
38 6.05431605
39 6.05433581
40 6.05433581
41 6.05679526
42 6.05679526
43 6.06088832
44 6.08563802
45 6.08563802
46 6.08569389
47 6.08569389
48 6.08956064
49 6.08956064
50 6.12793514
51 8.05462856
52 8.09616652
53 8.09616652
54 8.11933657
55 8.11933657
56 8.16397491
57 8.16397491
58 8.20479485
59 8.20479485
60 8.47791727
61 9.65661116
62 9.67944199
63 9.70103372
64 9.70103372
65 9.72212751
66 9.74986610
67 9.74986610
68 9.86514766
69 22.39478410
70 22.79998413
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49956365
2 0.05323268
3 0.25264470
4 0.35285605
5 0.45343940
6 0.45343940
7 0.46245645
8 0.57569654
9 0.57569654
10 0.77972206
11 1.11670368
12 1.23752285
13 1.81128463
14 1.81128463
15 1.89195657
16 1.89195657
17 1.89281210
18 1.96209220
19 1.99515260
20 2.04268630
21 2.04268630
22 2.06681269
23 2.06681269
24 2.11324720
25 2.11324720
26 2.19381821
27 2.19381821
28 2.59672567
29 3.09130133
30 3.16307287
31 4.43161791
32 4.43161791
33 4.45966739
34 4.49519869
35 4.49519869
36 4.65472776
37 6.05431605
38 6.05431605
39 6.05433581
40 6.05433581
41 6.05679526
42 6.05679526
43 6.06088832
44 6.08563802
45 6.08563802
46 6.08569389
47 6.08569389
48 6.08956064
49 6.08956064
50 6.12793514
51 8.05462856
52 8.09616652
53 8.09616652
54 8.11933657
55 8.11933657
56 8.16397491
57 8.16397491
58 8.20479485
59 8.20479485
60 8.47791727
61 9.65661116
62 9.67944199
63 9.70103372
64 9.70103372
65 9.72212751
66 9.74986610
67 9.74986610
68 9.86514766
69 22.39478410
70 22.79998413
Total CPU time for UHF = 1.853 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.884 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 | 0.558192 | 15.189181 |
| 2 | 0.565447 | 15.386587 |
| 3 | 0.790006 | 21.497159 |
| 4 | 0.798618 | 21.731493 |
| 5 | 0.854364 | 23.248418 |
| 6 | 0.857958 | 23.346227 |
| 7 | 0.983319 | 26.757482 |
| 8 | 0.983319 | 26.757482 |
| 9 | 0.991513 | 26.980453 |
| 10 | 1.007137 | 27.405588 |
| 11 | 1.007137 | 27.405588 |
| 12 | 1.017684 | 27.692586 |
| 13 | 1.095380 | 29.806810 |
| 14 | 1.095380 | 29.806810 |
| 15 | 1.100764 | 29.953312 |
| 16 | 1.100764 | 29.953312 |
| 17 | 1.304345 | 35.493045 |
| 18 | 1.308999 | 35.619683 |
| 19 | 1.671422 | 45.481702 |
| 20 | 1.681253 | 45.749231 |
-------------------------------------------------------------
*** 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| -13.593819 -13.593819| 0.090539 0.090539| 0.959034 0.959034| -13.506989 -13.506989|
| 2| 1.448535 1.448535| -0.847574 -0.847574| 0.978353 0.978353| 0.619308 0.619308|
| 3| 6.874812 6.874812| -0.168311 -0.168311| 0.993247 0.993247| 6.707637 6.707637|
| 4| 9.601702 9.601702| -0.959598 -0.959598| 0.968106 0.968106| 8.672710 8.672710|
| 5| 12.338714 12.338714| -0.396478 -0.396478| 0.986167 0.986167| 11.947721 11.947721|
| 6| 12.338714 12.338714| -0.396478 -0.396478| 0.986167 0.986167| 11.947721 11.947721|
| 7| 12.584081 12.584081| -0.671771 -0.671771| 0.966557 0.966557| 11.934776 11.934776|
| 8| 15.665501 15.665501| -0.615586 -0.615586| 0.974964 0.974964| 15.065327 15.065327|
| 9| 15.665501 15.665501| -0.615586 -0.615586| 0.974964 0.974964| 15.065327 15.065327|
| 10| 21.217318 21.217318| -0.752767 -0.752767| 0.945043 0.945043| 20.505921 20.505921|
| 11| 30.387055 30.387055| -0.791058 -0.791058| 0.351464 0.351464| 30.109026 30.109026|
| 12| 33.674712 33.674712| -1.071699 -1.071699| 0.411325 0.411325| 33.233896 33.233896|
| 13| 49.287565 49.287565| -0.831243 -0.831243| 0.896060 0.896060| 48.542722 48.542722|
| 14| 49.287565 49.287565| -0.831243 -0.831243| 0.896060 0.896060| 48.542722 48.542722|
| 15| 51.482760 51.482760| -0.752997 -0.752997| 0.589631 0.589631| 51.038770 51.038770|
| 16| 51.482760 51.482760| -0.752997 -0.752997| 0.589631 0.589631| 51.038770 51.038770|
| 17| 51.506041 51.506041| -0.854697 -0.854697| 0.825463 0.825463| 50.800520 50.800520|
| 18| 53.391248 53.391248| -0.731066 -0.731066| 0.778247 0.778247| 52.822298 52.822298|
| 19| 54.290868 54.290868| -0.896120 -0.896120| 0.822382 0.822382| 53.553915 53.553915|
| 20| 55.584325 55.584325| -0.493541 -0.493541| 0.899921 0.899921| 55.140177 55.140177|
| 21| 55.584325 55.584325| -0.493541 -0.493541| 0.899921 0.899921| 55.140177 55.140177|
| 22| 56.240838 56.240838| -0.627223 -0.627223| 0.948765 0.948765| 55.645750 55.645750|
| 23| 56.240838 56.240838| -0.627223 -0.627223| 0.948765 0.948765| 55.645750 55.645750|
| 24| 57.504385 57.504385| -0.727915 -0.727915| 0.944003 0.944003| 56.817231 56.817231|
| 25| 57.504385 57.504385| -0.727915 -0.727915| 0.944003 0.944003| 56.817231 56.817231|
| 26| 59.696834 59.696834| -0.986345 -0.986345| 0.776541 0.776541| 58.930897 58.930897|
| 27| 59.696834 59.696834| -0.986345 -0.986345| 0.776541 0.776541| 58.930897 58.930897|
| 28| 70.660505 70.660505| -0.147202 -0.147202| 0.378060 0.378060| 70.604853 70.604853|
| 29| 84.118594 84.118594| -0.001663 -0.001663| 0.694652 0.694652| 84.117439 84.117439|
| 30| 86.071597 86.071597| -0.212673 -0.212673| 0.420219 0.420219| 85.982227 85.982227|
| 31| 120.590466 120.590466| -0.662561 -0.662561| 0.777091 0.777091| 120.075596 120.075596|
| 32| 120.590466 120.590466| -0.662561 -0.662561| 0.777091 0.777091| 120.075596 120.075596|
| 33| 121.353731 121.353731| -0.839522 -0.839522| 0.225489 0.225489| 121.164428 121.164428|
| 34| 122.320587 122.320587| -0.823584 -0.823584| 0.772291 0.772291| 121.684540 121.684540|
| 35| 122.320587 122.320587| -0.823584 -0.823584| 0.772291 0.772291| 121.684540 121.684540|
| 36| 126.661594 126.661594| -0.895923 -0.895923| 0.901621 0.901621| 125.853811 125.853811|
| 37| 164.746331 164.746331| -0.874534 -0.874534| 0.953324 0.953324| 163.912617 163.912617|
| 38| 164.746331 164.746331| -0.874534 -0.874534| 0.953324 0.953324| 163.912617 163.912617|
| 39| 164.746869 164.746869| -0.877065 -0.877065| 0.953803 0.953803| 163.910321 163.910321|
| 40| 164.746869 164.746869| -0.877065 -0.877065| 0.953803 0.953803| 163.910321 163.910321|
| 41| 164.813794 164.813794| -0.848990 -0.848990| 0.950469 0.950469| 164.006855 164.006855|
| 42| 164.813794 164.813794| -0.848990 -0.848990| 0.950469 0.950469| 164.006855 164.006855|
| 43| 164.925172 164.925172| -0.792633 -0.792633| 0.951083 0.951083| 164.171312 164.171312|
| 44| 165.598645 165.598645| -0.912650 -0.912650| 0.951274 0.951274| 164.730466 164.730466|
| 45| 165.598645 165.598645| -0.912650 -0.912650| 0.951274 0.951274| 164.730466 164.730466|
| 46| 165.600166 165.600166| -0.914867 -0.914867| 0.951747 0.951747| 164.729443 164.729443|
| 47| 165.600166 165.600166| -0.914867 -0.914867| 0.951747 0.951747| 164.729443 164.729443|
| 48| 165.705385 165.705385| -0.894158 -0.894158| 0.897214 0.897214| 164.903134 164.903134|
| 49| 165.705385 165.705385| -0.894158 -0.894158| 0.897214 0.897214| 164.903134 164.903134|
| 50| 166.749609 166.749609| -0.930217 -0.930217| 0.939637 0.939637| 165.875542 165.875542|
| 51| 219.177607 219.177607| -1.807821 -1.807821| 0.882293 0.882293| 217.582579 217.582579|
| 52| 220.307913 220.307913| -2.158157 -2.158157| 0.770359 0.770359| 218.645357 218.645357|
| 53| 220.307913 220.307913| -2.158157 -2.158157| 0.770359 0.770359| 218.645357 218.645357|
| 54| 220.938402 220.938402| -2.313335 -2.313335| 0.865836 0.865836| 218.935432 218.935432|
| 55| 220.938402 220.938402| -2.313335 -2.313335| 0.865836 0.865836| 218.935432 218.935432|
| 56| 222.153073 222.153073| -2.410787 -2.410787| 0.858944 0.858944| 220.082342 220.082342|
| 57| 222.153073 222.153073| -2.410787 -2.410787| 0.858944 0.858944| 220.082342 220.082342|
| 58| 223.263840 223.263840| -2.515980 -2.515980| 0.831728 0.831728| 221.171230 221.171230|
| 59| 223.263840 223.263840| -2.515980 -2.515980| 0.831728 0.831728| 221.171230 221.171230|
| 60| 230.695880 230.695880| -1.739256 -1.739256| 0.062809 0.062809| 230.586639 230.586639|
| 61| 262.769774 262.769774| -2.685190 -2.685190| 0.725463 0.725463| 260.821767 260.821767|
| 62| 263.391033 263.391033| -1.859663 -1.859663| 0.889728 0.889728| 261.736438 261.736438|
| 63| 263.978573 263.978573| -1.818111 -1.818111| 0.899934 0.899934| 262.342394 262.342394|
| 64| 263.978573 263.978573| -1.818111 -1.818111| 0.899934 0.899934| 262.342394 262.342394|
| 65| 264.552564 264.552564| -3.128266 -3.128266| 0.575811 0.575811| 262.751274 262.751274|
| 66| 265.307370 265.307370| -1.913856 -1.913856| 0.842924 0.842924| 263.694135 263.694135|
| 67| 265.307370 265.307370| -1.913856 -1.913856| 0.842924 0.842924| 263.694135 263.694135|
| 68| 268.444341 268.444341| -2.089265 -2.089265| 0.890539 0.890539| 266.583769 266.583769|
| 69| 609.393115 609.393115| -0.923872 -0.923872| 0.969951 0.969951| 608.497004 608.497004|
| 70| 620.419169 620.419169| -1.686544 -1.686544| 0.865532 0.865532| 618.959412 618.959412|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.506989 eV
UG0W0 LUMO energy: 0.619308 eV
UG0W0 HOMO-LUMO gap : 14.126297 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.030375 au
RPA@UG0W0 correlation energy: -0.029163 au
GM@UG0W0 total energy : -1.056728 au
GM@UG0W0 correlation energy: -0.055516 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.301805 | 8.212545 |
| 2 | 0.310724 | 8.455231 |
| 3 | 0.475032 | 12.926280 |
| 4 | 0.487064 | 13.253693 |
| 5 | 0.586231 | 15.952158 |
| 6 | 0.586231 | 15.952158 |
| 7 | 0.608115 | 16.547662 |
| 8 | 0.610964 | 16.625182 |
| 9 | 0.610964 | 16.625182 |
| 10 | 0.618703 | 16.835760 |
| 11 | 0.628027 | 17.089483 |
| 12 | 0.643576 | 17.512588 |
| 13 | 0.818629 | 22.276036 |
| 14 | 0.818629 | 22.276036 |
| 15 | 0.823402 | 22.405910 |
| 16 | 0.823402 | 22.405910 |
| 17 | 0.976402 | 26.569241 |
| 18 | 0.984324 | 26.784817 |
| 19 | 1.251672 | 34.059719 |
| 20 | 1.255637 | 34.167628 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.880891 0.775970 0.160742
3 0.000000 -0.000000 0.508225 0.258292 0.081798
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 -0.794330 0.630960 0.255798
8 1.337031 -0.011111 0.000000 1.787774 0.728177
9 0.011111 1.337031 -0.000000 1.787774 0.728177
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 0.000000 -0.000000 -0.502018 0.252022 0.105518
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.057580 -0.080160 0.000000 0.009741 0.005316
14 -0.080160 -0.057580 -0.000000 0.009741 0.005316
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 0.258815 0.066985 0.043957
19 -0.000000 0.000000 -0.022404 0.000502 0.000419
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.212545 eV f = 0.0000 <S**2> = 0.2051
-------------------------------------------------------------
1A -> 2A = -0.698328
1B -> 2B = 0.698328
-------------------------------------------------------------
Excitation n. 2: 8.455231 eV f = 0.1607 <S**2> = 0.1805
-------------------------------------------------------------
1A -> 2A = 0.697606
1B -> 2B = 0.697606
-------------------------------------------------------------
Excitation n. 3: 12.926280 eV f = 0.0818 <S**2> = 1.0439
-------------------------------------------------------------
1A -> 3A = -0.695353
1B -> 3B = -0.695353
-------------------------------------------------------------
Excitation n. 4: 13.253693 eV f = 0.0000 <S**2> = 1.0012
-------------------------------------------------------------
1A -> 3A = 0.703135
1B -> 3B = -0.703135
-------------------------------------------------------------
Excitation n. 5: 15.952158 eV f = 0.0000 <S**2> = 1.0888
-------------------------------------------------------------
1A -> 5A = 0.682571
1A -> 8A = 0.163429
1B -> 6B = -0.683264
1B -> 8B = -0.109004
1B -> 9B = 0.143688
-------------------------------------------------------------
Excitation n. 6: 15.952158 eV f = 0.0000 <S**2> = 1.0888
-------------------------------------------------------------
1A -> 6A = 0.682571
1A -> 9A = 0.163429
1B -> 5B = 0.683264
1B -> 8B = 0.143688
1B -> 9B = 0.109004
-------------------------------------------------------------
Excitation n. 7: 16.547662 eV f = 0.2558 <S**2> = 1.0856
-------------------------------------------------------------
1A -> 2A = 0.106638
1A -> 3A = -0.117826
1A -> 4A = -0.386148
1A -> 7A = 0.562985
1B -> 2B = 0.106638
1B -> 3B = -0.117826
1B -> 4B = 0.386148
1B -> 7B = -0.562985
-------------------------------------------------------------
Excitation n. 8: 16.625182 eV f = 0.7282 <S**2> = 0.9270
-------------------------------------------------------------
1A -> 5A = 0.667779
1A -> 8A = 0.183265
1A -> 9A = -0.107011
1B -> 6B = 0.670884
1B -> 8B = 0.143223
1B -> 9B = -0.156603
-------------------------------------------------------------
Excitation n. 9: 16.625182 eV f = 0.7282 <S**2> = 0.9270
-------------------------------------------------------------
1A -> 6A = 0.667779
1A -> 8A = 0.107011
1A -> 9A = 0.183265
1B -> 5B = -0.670884
1B -> 8B = -0.156603
1B -> 9B = -0.143223
-------------------------------------------------------------
Excitation n. 10: 16.835760 eV f = 0.0000 <S**2> = 0.9252
-------------------------------------------------------------
1A -> 4A = -0.683296
1A -> 7A = 0.155033
1B -> 4B = -0.683296
1B -> 7B = 0.155033
-------------------------------------------------------------
Excitation n. 11: 17.089483 eV f = 0.1055 <S**2> = 0.8654
-------------------------------------------------------------
1A -> 4A = 0.584910
1A -> 7A = 0.386238
1B -> 4B = -0.584910
1B -> 7B = -0.386238
-------------------------------------------------------------
Excitation n. 12: 17.512588 eV f = 0.0000 <S**2> = 0.7893
-------------------------------------------------------------
1A -> 4A = 0.158318
1A -> 7A = 0.673532
1A -> 10A = 0.129060
1B -> 4B = 0.158318
1B -> 7B = 0.673532
1B -> 10B = -0.129060
-------------------------------------------------------------
Excitation n. 13: 22.276036 eV f = 0.0053 <S**2> = 1.0723
-------------------------------------------------------------
1A -> 5A = -0.100867
1A -> 6A = 0.187314
1A -> 9A = -0.670476
1B -> 5B = -0.183212
1B -> 6B = -0.108139
1B -> 8B = 0.669986
-------------------------------------------------------------
Excitation n. 14: 22.276036 eV f = 0.0053 <S**2> = 1.0723
-------------------------------------------------------------
1A -> 5A = 0.187314
1A -> 6A = 0.100867
1A -> 8A = -0.670476
1B -> 5B = -0.108139
1B -> 6B = 0.183212
1B -> 9B = 0.669986
-------------------------------------------------------------
Excitation n. 15: 22.405910 eV f = 0.0000 <S**2> = 0.9117
-------------------------------------------------------------
1A -> 6A = 0.156462
1A -> 9A = -0.677348
1B -> 5B = 0.152793
1B -> 8B = -0.681215
-------------------------------------------------------------
Excitation n. 16: 22.405910 eV f = 0.0000 <S**2> = 0.9117
-------------------------------------------------------------
1A -> 5A = -0.156462
1A -> 8A = 0.677348
1B -> 6B = 0.152793
1B -> 9B = 0.681215
-------------------------------------------------------------
Excitation n. 17: 26.569241 eV f = 0.0000 <S**2> = 1.1545
-------------------------------------------------------------
1A -> 7A = -0.124437
1A -> 10A = 0.691097
1B -> 7B = -0.124437
1B -> 10B = -0.691097
-------------------------------------------------------------
Excitation n. 18: 26.784817 eV f = 0.0440 <S**2> = 0.8421
-------------------------------------------------------------
1A -> 7A = 0.123218
1A -> 10A = -0.691927
1B -> 7B = -0.123218
1B -> 10B = -0.691927
-------------------------------------------------------------
Excitation n. 19: 34.059719 eV f = 0.0004 <S**2> = 1.0596
-------------------------------------------------------------
1A -> 11A = 0.690056
1A -> 12A = -0.136887
1B -> 11B = 0.690056
1B -> 12B = 0.136887
-------------------------------------------------------------
Excitation n. 20: 34.167628 eV f = 0.0000 <S**2> = 0.9541
-------------------------------------------------------------
1A -> 11A = -0.684232
1A -> 12A = 0.164680
1B -> 11B = 0.684232
1B -> 12B = 0.164680
Thomas-Reiche-Kuhn sum rule = 2.115218
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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 = -1.0012120060
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Total CPU time for G0W0 = 0.518 seconds
Total CPU time for QuAcK = 19.452 seconds
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