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sfBSE/output/H2/BSE/h2_bse_36.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000106 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.643776 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 4.2518837823
------------------
Nuclear repulsion energy = 0.2351898714
------------------
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 = 1.171 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8763549219 | -0.4510070083 | 1.000000 |
| 2 | -0.9109577083 | -0.4277517406 | 0.043297 |
| 3 | -0.9364325713 | -0.4558482236 | 0.056627 |
| 4 | -0.9685769553 | -0.5098722894 | 0.053468 |
| 5 | -0.9903098248 | -0.5593222700 | 0.035405 |
| 6 | -0.9986832284 | -0.5895162684 | 0.018812 |
| 7 | -1.0010169674 | -0.6050159995 | 0.009080 |
| 8 | -1.0015781063 | -0.6125348538 | 0.004232 |
| 9 | -1.0017048886 | -0.6161135603 | 0.001951 |
| 10 | -1.0017327949 | -0.6178023055 | 0.000898 |
| 11 | -1.0017388693 | -0.6185951466 | 0.000414 |
| 12 | -1.0017401852 | -0.6189661195 | 0.000191 |
| 13 | -1.0017404696 | -0.6191393015 | 0.000088 |
| 14 | -1.0017405310 | -0.6192200222 | 0.000041 |
| 15 | -1.0017405443 | -0.6192576062 | 0.000019 |
| 16 | -1.0017405471 | -0.6192750929 | 0.000009 |
| 17 | -1.0017405478 | -0.6192832248 | 0.000004 |
| 18 | -1.0017405479 | -0.6192870052 | 0.000002 |
| 19 | -1.0017405479 | -0.6192887622 | 0.000001 |
| 20 | -1.0017405479 | -0.6192895787 | 0.000000 |
| 21 | -1.0017405479 | -0.6192899581 | 0.000000 |
| 22 | -1.0017405479 | -0.6192901343 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4750476637 au
One-electron a energy: -0.7375238319 au
One-electron b energy: -0.7375238319 au
Kinetic energy: 0.9877145892 au
Kinetic a energy: 0.4938572946 au
Kinetic b energy: 0.4938572946 au
Potential energy: -2.4627622529 au
Potential a energy: -1.2313811265 au
Potential b energy: -1.2313811265 au
-------------------------------------------------
Two-electron energy: 0.2381172444 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2381172444 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8574073787 au
Hartree aa energy: 0.3096450672 au
Hartree ab energy: 0.2381172444 au
Hartree bb energy: 0.3096450672 au
Exchange energy: -0.6192901343 au
Exchange a energy: -0.3096450672 au
Exchange b energy: -0.3096450672 au
-------------------------------------------------
Electronic energy: -1.2369304193 au
Nuclear repulsion: 0.2351898714 au
UHF energy: -1.0017405479 au
-------------------------------------------------
UHF HOMO a energy: -13.589545 eV
UHF LUMO a energy: 1.481689 eV
UHF HOMOa-LUMOa gap: 15.071234 eV
-------------------------------------------------
UHF HOMO b energy: -13.589545 eV
UHF LUMO b energy: 1.481689 eV
UHF HOMOb-LUMOb gap : 15.071234 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.193797
<S**2> (exact) : 0.000000
<S**2> : 0.953186
-------------------------------------------------
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 -1.00451937 0.16365515 -0.10496034 0.09010793 0.00000000
2 0.00592888 0.00354829 -0.25087418 -0.03044867 0.00000000
3 0.00585606 0.03079444 2.67276879 0.20187686 0.00000000
4 0.00194660 0.16200434 -2.18203156 -0.56573289 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.60379183
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12654952
7 -0.00063358 -0.00151185 0.04330656 -0.11259897 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 2.17951292
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.45680696
10 0.00225227 -0.00254262 -0.15010626 0.40790691 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.22686375
12 0.00000000 0.00000000 0.00000000 0.00000000 0.25713997
13 -0.00245451 -0.01562810 0.10191759 -0.26391495 0.00000000
14 -0.00076186 -0.00047673 -0.02472131 -0.00014929 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00129222
17 -0.00076186 -0.00047673 -0.02472131 -0.00014929 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027084
19 -0.00064951 -0.00044530 -0.02252779 -0.00059241 0.00000000
20 -0.00045994 -0.00192988 -0.27674893 -0.01624213 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00800510
23 -0.00045994 -0.00192988 -0.27674893 -0.01624213 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00167780
25 -0.00108677 -0.00260718 -0.28309528 -0.02450435 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.87918106
27 0.00000000 0.00000000 0.00000000 0.00000000 0.08240747
28 -0.00035956 0.00013420 0.02863462 -0.07541796 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.39318172
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.39357989
32 0.00000000 0.00000000 0.00000000 0.00000000 0.18426871
33 -0.00035956 0.00013420 0.02863462 -0.07541796 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.08249092
35 -0.00089514 -0.00080973 0.06210961 -0.16419722 0.00000000
36 -0.05339042 -0.74029407 -0.00478171 0.00074882 0.00000000
37 0.00493653 -0.02087271 -0.00938716 0.36462896 0.00000000
38 0.01569605 0.77689284 0.17273495 -3.03946938 0.00000000
39 0.00840117 -0.93233754 0.30238799 2.06700685 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.37751331
41 0.00000000 0.00000000 0.00000000 0.00000000 0.07912351
42 0.00054355 0.00462709 -0.06843304 0.06216248 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.37460867
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.28810603
45 0.00040567 -0.01821324 0.25230316 -0.22086405 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.70852097
47 0.00000000 0.00000000 0.00000000 0.00000000 0.14849983
48 0.00439129 0.00757196 -0.15333844 0.12472109 0.00000000
49 -0.00025860 -0.00884542 -0.00277256 0.02618863 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00244980
52 -0.00025860 -0.00884542 -0.00277256 0.02618863 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00051346
54 -0.00022318 -0.00830027 -0.00233843 0.02332565 0.00000000
55 -0.00016016 -0.07689885 -0.02099746 0.32178870 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01399941
58 -0.00016016 -0.07689885 -0.02099746 0.32178870 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00293415
60 -0.00148477 -0.07892326 -0.01613829 0.33143509 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.55204857
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05174466
63 0.00012567 0.00305562 -0.04691353 0.04124627 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.24688362
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.24754349
67 0.00000000 0.00000000 0.00000000 0.00000000 0.11570458
68 0.00012567 0.00305562 -0.04691353 0.04124627 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05188296
70 0.00031370 0.00704906 -0.10065734 0.08990507 0.00000000
6 7 8 9 10
1 0.00000000 0.06861513 0.00000000 0.00000000 0.33683003
2 0.00000000 -0.04652494 0.00000000 0.00000000 0.09381924
3 0.00000000 0.33674999 0.00000000 0.00000000 -0.84609138
4 0.00000000 -0.20040627 0.00000000 0.00000000 0.78683943
5 0.12654952 0.00000000 0.00625730 0.37322594 0.00000000
6 0.60379183 0.00000000 0.37322594 -0.00625730 0.00000000
7 0.00000000 -0.45137249 0.00000000 0.00000000 0.57265812
8 -0.45680696 0.00000000 -0.02256607 -1.34598685 0.00000000
9 -2.17951292 0.00000000 -1.34598685 0.02256607 0.00000000
10 0.00000000 1.61375708 0.00000000 0.00000000 -2.08746816
11 0.25713997 0.00000000 0.01368838 0.81646390 0.00000000
12 1.22686375 0.00000000 0.81646390 -0.01368838 0.00000000
13 0.00000000 -0.96751853 0.00000000 0.00000000 1.41660338
14 0.00000000 0.00074223 0.00000000 0.00000000 0.00704335
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00027084 0.00000000 0.00006358 0.00379256 0.00000000
17 0.00000000 0.00074223 0.00000000 0.00000000 0.00704335
18 -0.00129222 0.00000000 0.00379256 -0.00006358 0.00000000
19 0.00000000 -0.00782732 0.00000000 0.00000000 0.00883702
20 0.00000000 -0.04754189 0.00000000 0.00000000 0.09863804
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00167780 0.00000000 -0.00036899 -0.02200921 0.00000000
23 0.00000000 -0.04754189 0.00000000 0.00000000 0.09863804
24 0.00800510 0.00000000 -0.02200921 0.00036899 0.00000000
25 0.00000000 -0.01551462 0.00000000 0.00000000 0.06146011
26 0.18426871 0.00000000 0.00906882 0.54092315 0.00000000
27 0.39318172 0.00000000 0.24190818 -0.00405570 0.00000000
28 0.00000000 -0.29579882 0.00000000 0.00000000 0.36351060
29 0.08240747 0.00000000 0.00405570 0.24190818 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08249092 0.00000000 0.00403701 0.24079338 0.00000000
32 0.87918106 0.00000000 0.54092315 -0.00906882 0.00000000
33 0.00000000 -0.29579882 0.00000000 0.00000000 0.36351060
34 0.39357989 0.00000000 0.24079338 -0.00403701 0.00000000
35 0.00000000 -0.65398568 0.00000000 0.00000000 0.82260246
36 0.00000000 0.13479445 0.00000000 0.00000000 -0.22989966
37 0.00000000 -0.10891240 0.00000000 0.00000000 -0.05164546
38 0.00000000 0.67237619 0.00000000 0.00000000 0.61626751
39 0.00000000 -0.30960543 0.00000000 0.00000000 -0.76088000
40 0.07912351 0.00000000 -0.01147320 -0.68433628 0.00000000
41 0.37751331 0.00000000 -0.68433628 0.01147320 0.00000000
42 0.00000000 0.38819429 0.00000000 0.00000000 0.69058735
43 -0.28810603 0.00000000 0.04178581 2.49237739 0.00000000
44 -1.37460867 0.00000000 2.49237739 -0.04178581 0.00000000
45 0.00000000 -1.40015986 0.00000000 0.00000000 -2.53241929
46 0.14849983 0.00000000 -0.02295120 -1.36895885 0.00000000
47 0.70852097 0.00000000 -1.36895885 0.02295120 0.00000000
48 0.00000000 0.76262480 0.00000000 0.00000000 1.60492023
49 0.00000000 -0.00146831 0.00000000 0.00000000 -0.00479825
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00051346 0.00000000 0.00003684 0.00219753 0.00000000
52 0.00000000 -0.00146831 0.00000000 0.00000000 -0.00479825
53 0.00244980 0.00000000 0.00219753 -0.00003684 0.00000000
54 0.00000000 -0.00964000 0.00000000 0.00000000 -0.00712765
55 0.00000000 -0.08430390 0.00000000 0.00000000 -0.06740049
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00293415 0.00000000 -0.00020423 -0.01218134 0.00000000
58 0.00000000 -0.08430390 0.00000000 0.00000000 -0.06740049
59 -0.01399941 0.00000000 -0.01218134 0.00020423 0.00000000
60 0.00000000 -0.05706875 0.00000000 0.00000000 -0.03639560
61 0.11570458 0.00000000 -0.01670912 -0.99664048 0.00000000
62 0.24688362 0.00000000 -0.44571117 0.00747255 0.00000000
63 0.00000000 0.25667875 0.00000000 0.00000000 0.44188615
64 0.05174466 0.00000000 -0.00747255 -0.44571117 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.05188296 0.00000000 -0.00746332 -0.44516119 0.00000000
67 0.55204857 0.00000000 -0.99664048 0.01670912 0.00000000
68 0.00000000 0.25667875 0.00000000 0.00000000 0.44188615
69 0.24754349 0.00000000 -0.44516119 0.00746332 0.00000000
70 0.00000000 0.56509113 0.00000000 0.00000000 0.99615221
11 12 13 14 15
1 -2.65767086 -0.96910143 0.00000000 0.00000000 0.36013455
2 -1.23249024 -0.55795421 0.00000000 0.00000000 0.01954561
3 6.23511069 2.60289285 0.00000000 0.00000000 -0.55448784
4 -0.61564215 -0.42616957 0.00000000 0.00000000 -0.07690227
5 0.00000000 0.00000000 -1.99414738 -0.34584367 0.00000000
6 0.00000000 0.00000000 0.34584367 -1.99414738 0.00000000
7 -0.06644450 0.24355090 0.00000000 0.00000000 -1.71651153
8 0.00000000 0.00000000 7.57320652 1.31341624 0.00000000
9 0.00000000 0.00000000 -1.31341624 7.57320652 0.00000000
10 0.24369955 -0.90820286 0.00000000 0.00000000 6.45017072
11 0.00000000 0.00000000 -1.41602762 -0.24558074 0.00000000
12 0.00000000 0.00000000 0.24558074 -1.41602762 0.00000000
13 -0.02262845 0.35645367 0.00000000 0.00000000 -1.28513016
14 -0.05325744 -0.02379219 0.00000000 0.00000000 0.05720102
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.01656881 0.00287352 0.00000000
17 -0.05325744 -0.02379219 0.00000000 0.00000000 0.05720102
18 0.00000000 0.00000000 -0.00287352 0.01656881 0.00000000
19 -0.05602219 -0.01136980 0.00000000 0.00000000 -0.08090231
20 -0.89484390 -0.34619098 0.00000000 0.00000000 -0.21443486
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.11176440 -0.01938323 0.00000000
23 -0.89484390 -0.34619098 0.00000000 0.00000000 -0.21443486
24 0.00000000 0.00000000 0.01938323 -0.11176440 0.00000000
25 -0.87733873 -0.45267720 0.00000000 0.00000000 0.68739375
26 0.00000000 0.00000000 -2.94719946 -0.51113087 0.00000000
27 0.00000000 0.00000000 0.22858467 -1.31802767 0.00000000
28 -0.04541903 0.15540485 0.00000000 0.00000000 -1.14871225
29 0.00000000 0.00000000 -1.31802767 -0.22858467 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.32023686 -0.22896781 0.00000000
32 0.00000000 0.00000000 0.51113087 -2.94719946 0.00000000
33 -0.04541903 0.15540485 0.00000000 0.00000000 -1.14871225
34 0.00000000 0.00000000 0.22896781 -1.32023686 0.00000000
35 -0.09982258 0.35395075 0.00000000 0.00000000 -2.53566127
36 -0.99328079 2.74471159 0.00000000 0.00000000 0.54751077
37 -0.34209481 1.28347016 0.00000000 0.00000000 0.08746013
38 1.92558099 -6.38388815 0.00000000 0.00000000 -0.96358249
39 -0.01268368 0.64007880 0.00000000 0.00000000 0.17259296
40 0.00000000 0.00000000 -0.67174308 -0.11649996 0.00000000
41 0.00000000 0.00000000 0.11649996 -0.67174308 0.00000000
42 0.23350338 0.08261656 0.00000000 0.00000000 0.85614214
43 0.00000000 0.00000000 2.53541244 0.43971491 0.00000000
44 0.00000000 0.00000000 -0.43971491 2.53541244 0.00000000
45 -0.86371227 -0.31319073 0.00000000 0.00000000 -3.13677198
46 0.00000000 0.00000000 -0.38218552 -0.06628218 0.00000000
47 0.00000000 0.00000000 0.06628218 -0.38218552 0.00000000
48 0.33827108 0.18266194 0.00000000 0.00000000 0.45317652
49 -0.01719042 0.05741429 0.00000000 0.00000000 0.05700786
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.03140200 -0.00544603 0.00000000
52 -0.01719042 0.05741429 0.00000000 0.00000000 0.05700786
53 0.00000000 0.00000000 0.00544603 -0.03140200 0.00000000
54 -0.02643400 0.05446889 0.00000000 0.00000000 -0.06922541
55 -0.30686509 0.94435386 0.00000000 0.00000000 -0.12389454
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.20911529 0.03626673 0.00000000
58 -0.30686509 0.94435386 0.00000000 0.00000000 -0.12389454
59 0.00000000 0.00000000 -0.03626673 0.20911529 0.00000000
60 -0.23177085 0.97926318 0.00000000 0.00000000 0.63727583
61 0.00000000 0.00000000 -0.99498390 -0.17255940 0.00000000
62 0.00000000 0.00000000 0.07717091 -0.44497033 0.00000000
63 0.15031274 0.04958858 0.00000000 0.00000000 0.59128478
64 0.00000000 0.00000000 -0.44497033 -0.07717091 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.44869098 -0.07781618 0.00000000
67 0.00000000 0.00000000 0.17255940 -0.99498390 0.00000000
68 0.15031274 0.04958858 0.00000000 0.00000000 0.59128478
69 0.00000000 0.00000000 0.07781618 -0.44869098 0.00000000
70 0.34055022 0.11730375 0.00000000 0.00000000 1.27459556
16 17 18 19 20
1 0.00000000 0.00000000 0.33676594 0.00000000 0.00000000
2 0.00000000 0.00000000 0.07369898 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.66336278 0.00000000 0.00000000
4 0.00000000 0.00000000 0.41522110 0.00000000 0.00000000
5 -0.28918286 -0.79846954 0.00000000 0.21188602 0.23955416
6 0.79846954 -0.28918286 0.00000000 -0.23955416 0.21188602
7 0.00000000 0.00000000 1.32825747 0.00000000 0.00000000
8 1.09925180 3.03516972 0.00000000 -0.80714490 -0.91254213
9 -3.03516972 1.09925180 0.00000000 0.91254213 -0.80714490
10 0.00000000 0.00000000 -5.14362200 0.00000000 0.00000000
11 -0.23592475 -0.65141733 0.00000000 0.16820411 0.19016826
12 0.65141733 -0.23592475 0.00000000 -0.19016826 0.16820411
13 0.00000000 0.00000000 1.32340197 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02129988 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01581398 -0.04366434 0.00000000 0.07131266 0.08062469
17 0.00000000 0.00000000 0.02129988 0.00000000 0.00000000
18 0.04366434 -0.01581398 0.00000000 -0.08062469 0.07131266
19 0.00000000 0.00000000 -0.01929515 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.01065385 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.11128173 0.30726258 0.00000000 -0.50536864 -0.57135983
23 0.00000000 0.00000000 -0.01065385 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.01485678 -3.23044620 3.42485168
59 -0.01415431 -0.00509312 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.01161120 -3.26237064 3.33851414
61 -1.63915436 4.55538558 0.00000000 0.00000000 0.00000000
62 2.03723036 0.73305211 0.00000000 0.00000000 0.00000000
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64 -0.73305211 2.03723036 0.00000000 0.00000000 0.00000000
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66 -0.73498070 2.04259010 0.00000000 0.00000000 0.00000000
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69 2.04259010 0.73498070 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.27301529 -0.03146972 0.09186130
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.05339042 0.74029407 -0.00478171 0.00074882 0.00000000
2 0.00493653 0.02087271 -0.00938716 0.36462896 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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62 -0.09411362 0.76956992 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634
64 0.76956992 0.09411362 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.78016273 0.09540906 0.00000000 0.00000000 0.00000000
67 -0.21044446 1.72081065 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634
69 -0.09540906 0.78016273 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.70971570 -0.03332613 0.09127269
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49940656
2 0.05445108
3 0.25208143
4 0.35152368
5 0.44979481
6 0.44979481
7 0.47434642
8 0.58230270
9 0.58230270
10 0.79927355
11 1.12440681
12 1.23884820
13 1.81357281
14 1.81357281
15 1.86043173
16 1.89138055
17 1.89138055
18 1.94302575
19 2.02149693
20 2.02149693
21 2.03908065
22 2.06529091
23 2.06529091
24 2.11455458
25 2.11455458
26 2.22869081
27 2.22869081
28 2.68064674
29 3.08901049
30 3.16057657
31 4.38162991
32 4.42992939
33 4.42992939
34 4.49988607
35 4.49988607
36 4.72360001
37 6.05013597
38 6.05412593
39 6.05412593
40 6.05420193
41 6.05420193
42 6.05486635
43 6.05486635
44 6.08537861
45 6.08537861
46 6.08542194
47 6.08542194
48 6.09336827
49 6.09336827
50 6.14841707
51 8.04868142
52 8.08128989
53 8.08128989
54 8.11839243
55 8.11839243
56 8.16431123
57 8.16431123
58 8.22933932
59 8.22933932
60 8.57101056
61 9.64205149
62 9.66601139
63 9.69875381
64 9.69875381
65 9.71962994
66 9.75246210
67 9.75246210
68 9.91037972
69 22.26698559
70 22.91831539
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49940656
2 0.05445108
3 0.25208143
4 0.35152368
5 0.44979481
6 0.44979481
7 0.47434642
8 0.58230270
9 0.58230270
10 0.79927355
11 1.12440681
12 1.23884820
13 1.81357281
14 1.81357281
15 1.86043173
16 1.89138055
17 1.89138055
18 1.94302575
19 2.02149693
20 2.02149693
21 2.03908065
22 2.06529091
23 2.06529091
24 2.11455458
25 2.11455458
26 2.22869081
27 2.22869081
28 2.68064674
29 3.08901049
30 3.16057657
31 4.38162991
32 4.42992939
33 4.42992939
34 4.49988607
35 4.49988607
36 4.72360001
37 6.05013597
38 6.05412593
39 6.05412593
40 6.05420193
41 6.05420193
42 6.05486635
43 6.05486635
44 6.08537861
45 6.08537861
46 6.08542194
47 6.08542194
48 6.09336827
49 6.09336827
50 6.14841707
51 8.04868142
52 8.08128989
53 8.08128989
54 8.11839243
55 8.11839243
56 8.16431123
57 8.16431123
58 8.22933932
59 8.22933932
60 8.57101056
61 9.64205149
62 9.66601139
63 9.69875381
64 9.69875381
65 9.71962994
66 9.75246210
67 9.75246210
68 9.91037972
69 22.26698559
70 22.91831539
Total CPU time for UHF = 1.933 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.853 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 | 0.559675 | 15.229541 |
| 2 | 0.569045 | 15.484496 |
| 3 | 0.787509 | 21.429208 |
| 4 | 0.798427 | 21.726317 |
| 5 | 0.853525 | 23.225587 |
| 6 | 0.858979 | 23.374015 |
| 7 | 0.977418 | 26.596897 |
| 8 | 0.977418 | 26.596897 |
| 9 | 1.002958 | 27.291891 |
| 10 | 1.004775 | 27.341318 |
| 11 | 1.004775 | 27.341318 |
| 12 | 1.030664 | 28.045800 |
| 13 | 1.101929 | 29.985011 |
| 14 | 1.101929 | 29.985011 |
| 15 | 1.108637 | 30.167557 |
| 16 | 1.108637 | 30.167557 |
| 17 | 1.322813 | 35.995584 |
| 18 | 1.328679 | 36.155203 |
| 19 | 1.679367 | 45.697907 |
| 20 | 1.691222 | 46.020507 |
-------------------------------------------------------------
*** 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| -13.589545 -13.589545| 0.103728 0.103728| 0.957930 0.957930| -13.490180 -13.490180|
| 2| 1.481689 1.481689| -0.861398 -0.861398| 0.977666 0.977666| 0.639530 0.639530|
| 3| 6.859485 6.859485| -0.173063 -0.173063| 0.993008 0.993008| 6.687632 6.687632|
| 4| 9.565446 9.565446| -0.967691 -0.967691| 0.967664 0.967664| 8.629047 8.629047|
| 5| 12.239540 12.239540| -0.416441 -0.416441| 0.985455 0.985455| 11.829157 11.829157|
| 6| 12.239540 12.239540| -0.416441 -0.416441| 0.985455 0.985455| 11.829157 11.829157|
| 7| 12.907623 12.907623| -0.714290 -0.714290| 0.961155 0.961155| 12.221081 12.221081|
| 8| 15.845264 15.845264| -0.629133 -0.629133| 0.973905 0.973905| 15.232548 15.232548|
| 9| 15.845264 15.845264| -0.629133 -0.629133| 0.973905 0.973905| 15.232548 15.232548|
| 10| 21.749341 21.749341| -0.804078 -0.804078| 0.919711 0.919711| 21.009821 21.009821|
| 11| 30.596668 30.596668| -1.055890 -1.055890| 0.360091 0.360091| 30.216451 30.216451|
| 12| 33.710777 33.710777| -0.943909 -0.943909| 0.500712 0.500712| 33.238150 33.238150|
| 13| 49.349830 49.349830| -0.781002 -0.781002| 0.786873 0.786873| 48.735280 48.735280|
| 14| 49.349830 49.349830| -0.781002 -0.781002| 0.786873 0.786873| 48.735280 48.735280|
| 15| 50.624926 50.624926| -0.349965 -0.349965| 0.784424 0.784424| 50.350405 50.350405|
| 16| 51.467086 51.467086| -1.244022 -1.244022| 0.530346 0.530346| 50.807324 50.807324|
| 17| 51.467086 51.467086| -1.244022 -1.244022| 0.530346 0.530346| 50.807324 50.807324|
| 18| 52.872424 52.872424| -0.954812 -0.954812| 0.825295 0.825295| 52.084422 52.084422|
| 19| 55.007733 55.007733| -0.391356 -0.391356| 0.866560 0.866560| 54.668600 54.668600|
| 20| 55.007733 55.007733| -0.391356 -0.391356| 0.866560 0.866560| 54.668600 54.668600|
| 21| 55.486211 55.486211| -0.825033 -0.825033| 0.544147 0.544147| 55.037272 55.037272|
| 22| 56.199428 56.199428| -0.639177 -0.639177| 0.947142 0.947142| 55.594037 55.594037|
| 23| 56.199428 56.199428| -0.639177 -0.639177| 0.947142 0.947142| 55.594037 55.594037|
| 24| 57.539961 57.539961| -0.742992 -0.742992| 0.942329 0.942329| 56.839818 56.839818|
| 25| 57.539961 57.539961| -0.742992 -0.742992| 0.942329 0.942329| 56.839818 56.839818|
| 26| 60.645766 60.645766| -1.148867 -1.148867| 0.484990 0.484990| 60.088577 60.088577|
| 27| 60.645766 60.645766| -1.148867 -1.148867| 0.484990 0.484990| 60.088577 60.088577|
| 28| 72.944113 72.944113| -0.899824 -0.899824| 0.459861 0.459861| 72.530319 72.530319|
| 29| 84.056257 84.056257| 0.231368 0.231368| 0.562178 0.562178| 84.186327 84.186327|
| 30| 86.003669 86.003669| -0.099531 -0.099531| 0.623586 0.623586| 85.941603 85.941603|
| 31| 119.230223 119.230223| -1.017944 -1.017944| 0.604001 0.604001| 118.615384 118.615384|
| 32| 120.544519 120.544519| -0.703108 -0.703108| 0.780976 0.780976| 119.995408 119.995408|
| 33| 120.544519 120.544519| -0.703108 -0.703108| 0.780976 0.780976| 119.995408 119.995408|
| 34| 122.448137 122.448137| -0.810299 -0.810299| 0.780575 0.780575| 121.815638 121.815638|
| 35| 122.448137 122.448137| -0.810299 -0.810299| 0.780575 0.780575| 121.815638 121.815638|
| 36| 128.535703 128.535703| -1.205700 -1.205700| 0.874518 0.874518| 127.481296 127.481296|
| 37| 164.632585 164.632585| -0.757225 -0.757225| 0.900754 0.900754| 163.950512 163.950512|
| 38| 164.741158 164.741158| -0.902975 -0.902975| 0.951891 0.951891| 163.881624 163.881624|
| 39| 164.741158 164.741158| -0.902975 -0.902975| 0.951891 0.951891| 163.881624 163.881624|
| 40| 164.743226 164.743226| -0.904471 -0.904471| 0.952428 0.952428| 163.881782 163.881782|
| 41| 164.743226 164.743226| -0.904471 -0.904471| 0.952428 0.952428| 163.881782 163.881782|
| 42| 164.761306 164.761306| -0.863787 -0.863787| 0.949330 0.949330| 163.941287 163.941287|
| 43| 164.761306 164.761306| -0.863787 -0.863787| 0.949330 0.949330| 163.941287 163.941287|
| 44| 165.591586 165.591586| -0.941118 -0.941118| 0.949828 0.949828| 164.697687 164.697687|
| 45| 165.591586 165.591586| -0.941118 -0.941118| 0.949828 0.949828| 164.697687 164.697687|
| 46| 165.592766 165.592766| -0.942072 -0.942072| 0.950390 0.950390| 164.697430 164.697430|
| 47| 165.592766 165.592766| -0.942072 -0.942072| 0.950390 0.950390| 164.697430 164.697430|
| 48| 165.808996 165.808996| -0.920516 -0.920516| 0.906290 0.906290| 164.974742 164.974742|
| 49| 165.808996 165.808996| -0.920516 -0.920516| 0.906290 0.906290| 164.974742 164.974742|
| 50| 167.306950 167.306950| -0.960519 -0.960519| 0.865282 0.865282| 166.475831 166.475831|
| 51| 219.015777 219.015777| -1.685884 -1.685884| 0.763904 0.763904| 217.727923 217.727923|
| 52| 219.903099 219.903099| -2.103687 -2.103687| 0.863801 0.863801| 218.085932 218.085932|
| 53| 219.903099 219.903099| -2.103687 -2.103687| 0.863801 0.863801| 218.085932 218.085932|
| 54| 220.912710 220.912710| -2.335691 -2.335691| 0.865572 0.865572| 218.891001 218.891001|
| 55| 220.912710 220.912710| -2.335691 -2.335691| 0.865572 0.865572| 218.891001 218.891001|
| 56| 222.162224 222.162224| -2.441164 -2.441164| 0.857759 0.857759| 220.068294 220.068294|
| 57| 222.162224 222.162224| -2.441164 -2.441164| 0.857759 0.857759| 220.068294 220.068294|
| 58| 223.931729 223.931729| -2.687280 -2.687280| 0.819533 0.819533| 221.729413 221.729413|
| 59| 223.931729 223.931729| -2.687280 -2.687280| 0.819533 0.819533| 221.729413 221.729413|
| 60| 233.229077 233.229077| -3.810556 -3.810556| 0.208082 0.208082| 232.436167 232.436167|
| 61| 262.373585 262.373585| -2.140087 -2.140087| 0.793817 0.793817| 260.674747 260.674747|
| 62| 263.025567 263.025567| -2.424261 -2.424261| 0.847471 0.847471| 260.971077 260.971077|
| 63| 263.916534 263.916534| -1.815932 -1.815932| 0.863452 0.863452| 262.348564 262.348564|
| 64| 263.916534 263.916534| -1.815932 -1.815932| 0.863452 0.863452| 262.348564 262.348564|
| 65| 264.484602 264.484602| -3.085735 -3.085735| 0.794142 0.794142| 262.034091 262.034091|
| 66| 265.378011 265.378011| -1.949318 -1.949318| 0.824685 0.824685| 263.770437 263.770437|
| 67| 265.378011 265.378011| -1.949318 -1.949318| 0.824685 0.824685| 263.770437 263.770437|
| 68| 269.675168 269.675168| -2.186258 -2.186258| 0.788123 0.788123| 267.952128 267.952128|
| 69| 605.915540 605.915540| -0.872771 -0.872771| 0.972289 0.972289| 605.066954 605.066954|
| 70| 623.639127 623.639127| -1.384145 -1.384145| 0.591428 0.591428| 622.820506 622.820506|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.490180 eV
UG0W0 LUMO energy: 0.639530 eV
UG0W0 HOMO-LUMO gap : 14.129711 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.031182 au
RPA@UG0W0 correlation energy: -0.029441 au
GM@UG0W0 total energy : -1.057728 au
GM@UG0W0 correlation energy: -0.055988 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.294145 | 8.004093 |
| 2 | 0.306068 | 8.328539 |
| 3 | 0.473098 | 12.873648 |
| 4 | 0.487079 | 13.254106 |
| 5 | 0.582212 | 15.842805 |
| 6 | 0.582212 | 15.842805 |
| 7 | 0.606876 | 16.513940 |
| 8 | 0.610550 | 16.613913 |
| 9 | 0.610887 | 16.623070 |
| 10 | 0.610887 | 16.623070 |
| 11 | 0.630340 | 17.152431 |
| 12 | 0.653798 | 17.790743 |
| 13 | 0.813673 | 22.141161 |
| 14 | 0.813673 | 22.141161 |
| 15 | 0.819929 | 22.311405 |
| 16 | 0.819929 | 22.311405 |
| 17 | 0.989427 | 26.923691 |
| 18 | 0.998480 | 27.170032 |
| 19 | 1.254290 | 34.130978 |
| 20 | 1.258933 | 34.257321 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.937111 0.878178 0.179188
3 0.000000 -0.000000 -0.503226 0.253236 0.079870
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 -0.547257 0.299490 0.121169
8 -0.000000 0.000000 -0.000000 0.000000 0.000000
9 0.724865 -1.122689 0.000000 1.785861 0.727306
10 -1.122689 -0.724865 -0.000000 1.785861 0.727306
11 -0.000000 -0.000000 0.726798 0.528236 0.221979
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 -0.003048 0.118842 0.000000 0.014133 0.007666
14 -0.118842 -0.003048 -0.000000 0.014133 0.007666
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 0.249568 0.062284 0.041460
19 0.000000 -0.000000 -0.031450 0.000989 0.000827
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.004093 eV f = 0.0000 <S**2> = 0.2147
-------------------------------------------------------------
1A -> 2A = 0.697803
1B -> 2B = -0.697803
-------------------------------------------------------------
Excitation n. 2: 8.328539 eV f = 0.1792 <S**2> = 0.1693
-------------------------------------------------------------
1A -> 2A = -0.697131
1B -> 2B = -0.697131
-------------------------------------------------------------
Excitation n. 3: 12.873648 eV f = 0.0799 <S**2> = 1.0639
-------------------------------------------------------------
1A -> 3A = 0.694949
1B -> 3B = -0.694949
-------------------------------------------------------------
Excitation n. 4: 13.254106 eV f = 0.0000 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 3A = -0.703299
1B -> 3B = -0.703299
-------------------------------------------------------------
Excitation n. 5: 15.842805 eV f = 0.0000 <S**2> = 1.1166
-------------------------------------------------------------
1A -> 5A = -0.233576
1A -> 6A = -0.644296
1A -> 8A = -0.170292
1B -> 5B = -0.684880
1B -> 8B = 0.171452
-------------------------------------------------------------
Excitation n. 6: 15.842805 eV f = 0.0000 <S**2> = 1.1166
-------------------------------------------------------------
1A -> 5A = -0.644296
1A -> 6A = 0.233576
1A -> 9A = 0.170292
1B -> 6B = 0.684880
1B -> 9B = -0.171452
-------------------------------------------------------------
Excitation n. 7: 16.513940 eV f = 0.1212 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 2A = 0.104052
1A -> 3A = -0.107231
1A -> 4A = -0.576505
1A -> 7A = -0.377460
1B -> 2B = 0.104052
1B -> 3B = 0.107231
1B -> 4B = 0.576505
1B -> 7B = 0.377460
-------------------------------------------------------------
Excitation n. 8: 16.613913 eV f = 0.0000 <S**2> = 0.9283
-------------------------------------------------------------
1A -> 4A = -0.691979
1A -> 7A = -0.103099
1B -> 4B = -0.691979
1B -> 7B = -0.103099
-------------------------------------------------------------
Excitation n. 9: 16.623070 eV f = 0.7273 <S**2> = 0.9028
-------------------------------------------------------------
1A -> 5A = 0.475093
1A -> 6A = 0.480334
1A -> 8A = 0.172472
1A -> 9A = -0.115498
1B -> 5B = -0.602870
1B -> 6B = 0.304929
1B -> 8B = 0.196698
-------------------------------------------------------------
Excitation n. 10: 16.623070 eV f = 0.7273 <S**2> = 0.9028
-------------------------------------------------------------
1A -> 5A = -0.480334
1A -> 6A = 0.475093
1A -> 8A = 0.115498
1A -> 9A = 0.172472
1B -> 5B = -0.304929
1B -> 6B = -0.602870
1B -> 9B = 0.196698
-------------------------------------------------------------
Excitation n. 11: 17.152431 eV f = 0.2220 <S**2> = 0.9760
-------------------------------------------------------------
1A -> 4A = -0.396609
1A -> 7A = 0.571870
1A -> 10A = -0.109861
1B -> 4B = 0.396609
1B -> 7B = -0.571870
1B -> 10B = -0.109861
-------------------------------------------------------------
Excitation n. 12: 17.790743 eV f = 0.0000 <S**2> = 0.7720
-------------------------------------------------------------
1A -> 4A = -0.105137
1A -> 7A = 0.685333
1A -> 10A = -0.122143
1B -> 4B = -0.105137
1B -> 7B = 0.685333
1B -> 10B = 0.122143
-------------------------------------------------------------
Excitation n. 13: 22.141161 eV f = 0.0077 <S**2> = 1.0965
-------------------------------------------------------------
1A -> 6A = 0.202501
1A -> 8A = -0.674814
1B -> 5B = -0.207433
1B -> 8B = -0.658764
1B -> 9B = -0.149074
-------------------------------------------------------------
Excitation n. 14: 22.141161 eV f = 0.0077 <S**2> = 1.0965
-------------------------------------------------------------
1A -> 5A = 0.202501
1A -> 9A = 0.674814
1B -> 6B = 0.207433
1B -> 8B = -0.149074
1B -> 9B = 0.658764
-------------------------------------------------------------
Excitation n. 15: 22.311405 eV f = 0.0000 <S**2> = 0.8840
-------------------------------------------------------------
1A -> 6A = -0.170131
1A -> 8A = 0.685307
1B -> 5B = -0.171155
1B -> 8B = -0.658717
1B -> 9B = -0.189323
-------------------------------------------------------------
Excitation n. 16: 22.311405 eV f = 0.0000 <S**2> = 0.8840
-------------------------------------------------------------
1A -> 5A = 0.170131
1A -> 9A = 0.685307
1B -> 6B = -0.171155
1B -> 8B = 0.189323
1B -> 9B = -0.658717
-------------------------------------------------------------
Excitation n. 17: 26.923691 eV f = 0.0000 <S**2> = 1.1826
-------------------------------------------------------------
1A -> 7A = 0.117709
1A -> 10A = 0.692094
1B -> 7B = 0.117709
1B -> 10B = -0.692094
-------------------------------------------------------------
Excitation n. 18: 27.170032 eV f = 0.0415 <S**2> = 0.8153
-------------------------------------------------------------
1A -> 7A = -0.115975
1A -> 10A = -0.693046
1B -> 7B = 0.115975
1B -> 10B = -0.693046
-------------------------------------------------------------
Excitation n. 19: 34.130978 eV f = 0.0008 <S**2> = 1.0679
-------------------------------------------------------------
1A -> 11A = 0.692702
1A -> 12A = 0.122015
1B -> 11B = -0.692702
1B -> 12B = -0.122015
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Excitation n. 20: 34.257321 eV f = 0.0000 <S**2> = 0.9528
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1A -> 11A = -0.685960
1A -> 12A = -0.157093
1B -> 11B = -0.685960
1B -> 12B = -0.157093
Thomas-Reiche-Kuhn sum rule = 2.114437
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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 = -1.0017405479
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Total CPU time for G0W0 = 0.520 seconds
Total CPU time for QuAcK = 19.478 seconds
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