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sfBSE/output/H2/BSE/h2_bse_34.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 3.587266 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 4.0629111697
------------------
Nuclear repulsion energy = 0.2461289352
------------------
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 = 1.191 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8865769388 | -0.4608626374 | 1.000000 |
| 2 | -0.9199153376 | -0.4339215703 | 0.039483 |
| 3 | -0.9401719606 | -0.4547380908 | 0.051032 |
| 4 | -0.9669111705 | -0.5002692888 | 0.051581 |
| 5 | -0.9881580269 | -0.5476420599 | 0.038018 |
| 6 | -0.9980628777 | -0.5804042936 | 0.022244 |
| 7 | -1.0013058820 | -0.5987525771 | 0.011558 |
| 8 | -1.0021898039 | -0.6081944025 | 0.005709 |
| 9 | -1.0024109761 | -0.6128996166 | 0.002766 |
| 10 | -1.0024642000 | -0.6152119282 | 0.001331 |
| 11 | -1.0024767804 | -0.6163400543 | 0.000640 |
| 12 | -1.0024797292 | -0.6168881067 | 0.000307 |
| 13 | -1.0024804177 | -0.6171536576 | 0.000148 |
| 14 | -1.0024805781 | -0.6172821141 | 0.000071 |
| 15 | -1.0024806155 | -0.6173441878 | 0.000034 |
| 16 | -1.0024806242 | -0.6173741634 | 0.000017 |
| 17 | -1.0024806262 | -0.6173886325 | 0.000008 |
| 18 | -1.0024806267 | -0.6173956147 | 0.000004 |
| 19 | -1.0024806268 | -0.6173989834 | 0.000002 |
| 20 | -1.0024806268 | -0.6174006086 | 0.000001 |
| 21 | -1.0024806268 | -0.6174013925 | 0.000000 |
| 22 | -1.0024806268 | -0.6174017706 | 0.000000 |
| 23 | -1.0024806268 | -0.6174019530 | 0.000000 |
| 24 | -1.0024806268 | -0.6174020410 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4988432989 au
One-electron a energy: -0.7494216495 au
One-electron b energy: -0.7494216495 au
Kinetic energy: 0.9837264068 au
Kinetic a energy: 0.4918632034 au
Kinetic b energy: 0.4918632034 au
Potential energy: -2.4825697058 au
Potential a energy: -1.2412848529 au
Potential b energy: -1.2412848529 au
-------------------------------------------------
Two-electron energy: 0.2502337369 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2502337369 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8676357779 au
Hartree aa energy: 0.3087010205 au
Hartree ab energy: 0.2502337369 au
Hartree bb energy: 0.3087010205 au
Exchange energy: -0.6174020410 au
Exchange a energy: -0.3087010205 au
Exchange b energy: -0.3087010205 au
-------------------------------------------------
Electronic energy: -1.2486095620 au
Nuclear repulsion: 0.2461289352 au
UHF energy: -1.0024806268 au
-------------------------------------------------
UHF HOMO a energy: -13.583595 eV
UHF LUMO a energy: 1.518497 eV
UHF HOMOa-LUMOa gap: 15.102091 eV
-------------------------------------------------
UHF HOMO b energy: -13.583595 eV
UHF LUMO b energy: 1.518497 eV
UHF HOMOb-LUMOb gap : 15.102091 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.179307
<S**2> (exact) : 0.000000
<S**2> : 0.937344
-------------------------------------------------
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 -1.00237822 0.17727297 -0.11001147 0.10456095 0.00000000
2 0.00620957 0.00615736 -0.24747002 -0.04360065 0.00000000
3 0.00580013 0.01867188 2.66137609 0.27565604 0.00000000
4 0.00175066 0.20130198 -2.18591675 -0.65942897 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.10700051
6 0.00000000 0.00000000 0.00000000 0.00000000 0.59337714
7 -0.00061447 0.00176874 0.04624667 -0.12849651 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38609659
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.14111952
10 0.00213432 -0.01493032 -0.15899144 0.46231081 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.21746892
12 0.00000000 0.00000000 0.00000000 0.00000000 1.20598567
13 -0.00296815 -0.01497536 0.09804816 -0.27711766 0.00000000
14 -0.00077571 -0.00051658 -0.02496483 0.00005508 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015855
17 -0.00077571 -0.00051658 -0.02496483 0.00005508 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087922
19 -0.00064513 -0.00008525 -0.02175894 -0.00256379 0.00000000
20 -0.00041398 0.00012499 -0.27427415 -0.02679565 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00121275
23 -0.00041398 0.00012499 -0.27427415 -0.02679565 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00672535
25 -0.00119455 -0.00282340 -0.28599796 -0.02321224 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.15586805
27 0.00000000 0.00000000 0.00000000 0.00000000 0.38656013
28 -0.00033042 0.00255857 0.03094408 -0.08668394 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.06970631
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.06967757
32 0.00000000 0.00000000 0.00000000 0.00000000 0.86437472
33 -0.00033042 0.00255857 0.03094408 -0.08668394 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.38640074
35 -0.00085830 0.00402894 0.06585217 -0.18624108 0.00000000
36 -0.06552940 -0.74301667 -0.02366942 -0.00221977 0.00000000
37 0.00607828 -0.02086058 -0.01207221 0.36019227 0.00000000
38 0.01861839 0.77769863 0.25059912 -3.01428609 0.00000000
39 0.01066561 -0.94849621 0.28124278 2.09596296 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.06992432
41 0.00000000 0.00000000 0.00000000 0.00000000 0.38776913
42 0.00059224 0.00540860 -0.08409134 0.05735834 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.25442988
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.41095467
45 0.00074493 -0.02153835 0.30673094 -0.20158053 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.13133024
47 0.00000000 0.00000000 0.00000000 0.00000000 0.72829898
48 0.00527442 0.01051705 -0.16637776 0.10299048 0.00000000
49 -0.00031725 -0.00889478 -0.00423401 0.02617943 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00032602
52 -0.00031725 -0.00889478 -0.00423401 0.02617943 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00180793
54 -0.00029009 -0.00821995 -0.00177577 0.02236426 0.00000000
55 -0.00023271 -0.07686668 -0.02645293 0.31759666 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212810
58 -0.00023271 -0.07686668 -0.02645293 0.31759666 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01180148
60 -0.00163661 -0.07954432 -0.03235914 0.33301367 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.10234654
62 0.00000000 0.00000000 0.00000000 0.00000000 0.25382424
63 0.00009216 0.00356066 -0.05800188 0.03835521 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.04577076
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04572986
67 0.00000000 0.00000000 0.00000000 0.00000000 0.56756826
68 0.00009216 0.00356066 -0.05800188 0.03835521 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.25359739
70 0.00023546 0.00826863 -0.12260641 0.08225364 0.00000000
6 7 8 9 10
1 0.00000000 0.05371415 0.00000000 0.00000000 -0.37491512
2 0.00000000 -0.05615873 0.00000000 0.00000000 -0.09026652
3 0.00000000 0.40898377 0.00000000 0.00000000 0.82752834
4 0.00000000 -0.22775414 0.00000000 0.00000000 -0.82184845
5 -0.59337714 0.00000000 0.01427825 -0.39353176 0.00000000
6 0.10700051 0.00000000 0.39353176 0.01427825 0.00000000
7 0.00000000 -0.46782650 0.00000000 0.00000000 -0.58873882
8 2.14111952 0.00000000 -0.05154070 1.42054566 0.00000000
9 -0.38609659 0.00000000 -1.42054566 -0.05154070 0.00000000
10 0.00000000 1.67040607 0.00000000 0.00000000 2.15517527
11 -1.20598567 0.00000000 0.03128619 -0.86229818 0.00000000
12 0.21746892 0.00000000 0.86229818 0.03128619 0.00000000
13 0.00000000 -0.97418678 0.00000000 0.00000000 -1.50244238
14 0.00000000 0.00045184 0.00000000 0.00000000 -0.00780985
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00087922 0.00000000 0.00012294 -0.00338838 0.00000000
17 0.00000000 0.00045184 0.00000000 0.00000000 -0.00780985
18 -0.00015855 0.00000000 0.00338838 0.00012294 0.00000000
19 0.00000000 -0.01005708 0.00000000 0.00000000 -0.00607095
20 0.00000000 -0.05696690 0.00000000 0.00000000 -0.09442027
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00672535 0.00000000 -0.00077209 0.02128003 0.00000000
23 0.00000000 -0.05696690 0.00000000 0.00000000 -0.09442027
24 0.00121275 0.00000000 -0.02128003 -0.00077209 0.00000000
25 0.00000000 -0.01093160 0.00000000 0.00000000 -0.07714994
26 -0.86437472 0.00000000 0.02066994 -0.56969714 0.00000000
27 0.06970631 0.00000000 0.25477631 0.00924388 0.00000000
28 0.00000000 -0.30696225 0.00000000 0.00000000 -0.37222258
29 -0.38656013 0.00000000 0.00924388 -0.25477631 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.38640074 0.00000000 0.00923679 -0.25458089 0.00000000
32 0.15586805 0.00000000 0.56969714 0.02066994 0.00000000
33 0.00000000 -0.30696225 0.00000000 0.00000000 -0.37222258
34 0.06967757 0.00000000 0.25458089 0.00923679 0.00000000
35 0.00000000 -0.67565718 0.00000000 0.00000000 -0.84922045
36 0.00000000 0.12319220 0.00000000 0.00000000 0.25132030
37 0.00000000 -0.12044537 0.00000000 0.00000000 0.03982436
38 0.00000000 0.75408609 0.00000000 0.00000000 -0.55171101
39 0.00000000 -0.34082265 0.00000000 0.00000000 0.79058337
40 -0.38776913 0.00000000 -0.02459036 0.67775025 0.00000000
41 0.06992432 0.00000000 -0.67775025 -0.02459036 0.00000000
42 0.00000000 0.41028431 0.00000000 0.00000000 -0.70627567
43 1.41095467 0.00000000 0.08957954 -2.46895798 0.00000000
44 -0.25442988 0.00000000 2.46895798 0.08957954 0.00000000
45 0.00000000 -1.47636908 0.00000000 0.00000000 2.59691753
46 -0.72829898 0.00000000 -0.04942901 1.36234389 0.00000000
47 0.13133024 0.00000000 -1.36234389 -0.04942901 0.00000000
48 0.00000000 0.77605056 0.00000000 0.00000000 -1.68222864
49 0.00000000 -0.00167335 0.00000000 0.00000000 0.00495071
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00180793 0.00000000 0.00007674 -0.00211496 0.00000000
52 0.00000000 -0.00167335 0.00000000 0.00000000 0.00495071
53 0.00032602 0.00000000 0.00211496 0.00007674 0.00000000
54 0.00000000 -0.01225672 0.00000000 0.00000000 0.00469722
55 0.00000000 -0.09509038 0.00000000 0.00000000 0.05827186
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01180148 0.00000000 -0.00045390 0.01251021 0.00000000
58 0.00000000 -0.09509038 0.00000000 0.00000000 0.05827186
59 -0.00212810 0.00000000 -0.01251021 -0.00045390 0.00000000
60 0.00000000 -0.05141429 0.00000000 0.00000000 0.04182317
61 -0.56756826 0.00000000 -0.03578907 0.98640499 0.00000000
62 0.04577076 0.00000000 -0.44113372 -0.01600536 0.00000000
63 0.00000000 0.27167815 0.00000000 0.00000000 -0.45066105
64 -0.25382424 0.00000000 -0.01600536 0.44113372 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.25359739 0.00000000 -0.01600489 0.44112075 0.00000000
67 0.10234654 0.00000000 -0.98640499 -0.03578907 0.00000000
68 0.00000000 0.27167815 0.00000000 0.00000000 -0.45066105
69 0.04572986 0.00000000 -0.44112075 -0.01600489 0.00000000
70 0.00000000 0.59453153 0.00000000 0.00000000 -1.02144246
11 12 13 14 15
1 -2.70497948 0.85657086 -0.48369852 0.00000000 0.00000000
2 -1.25334957 0.54354990 -0.02316777 0.00000000 0.00000000
3 6.35267357 -2.44093112 0.83552855 0.00000000 0.00000000
4 -0.61575273 0.41244883 0.00317536 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -2.02725959 0.06603367
6 0.00000000 0.00000000 0.00000000 -0.06603367 -2.02725959
7 -0.03681345 -0.24365343 1.56372286 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 7.70031632 -0.25082144
9 0.00000000 0.00000000 0.00000000 0.25082144 7.70031632
10 0.13747427 0.92046951 -5.82249035 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.43989214 0.04690143
12 0.00000000 0.00000000 0.00000000 -0.04690143 -1.43989214
13 0.03336549 -0.42312541 1.09810963 0.00000000 0.00000000
14 -0.05577723 0.01928446 -0.05874654 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.01722180 -0.00056096
17 -0.05577723 0.01928446 -0.05874654 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00056096 0.01722180
19 -0.05495530 0.01371501 0.07379128 0.00000000 0.00000000
20 -0.90515257 0.33210188 0.13478689 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.11786773 0.00383929
23 -0.90515257 0.33210188 0.13478689 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00383929 -0.11786773
25 -0.90791794 0.40168306 -0.71823593 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.99597068 0.09758738
27 0.00000000 0.00000000 0.00000000 -0.04364240 -1.33983882
28 -0.02548129 -0.15187535 1.05487793 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.33983882 0.04364240
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.34184383 0.04370771
32 0.00000000 0.00000000 0.00000000 -0.09758738 -2.99597068
33 -0.02548129 -0.15187535 1.05487793 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.04370771 -1.34184383
35 -0.05609004 -0.35581100 2.30238141 0.00000000 0.00000000
36 -0.94594779 -2.77320882 -0.59801558 0.00000000 0.00000000
37 -0.28516403 -1.31237876 -0.06706766 0.00000000 0.00000000
38 1.72612448 6.49743167 1.09793928 0.00000000 0.00000000
39 0.01364357 -0.63815883 -0.11522144 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.65753241 0.02141772
41 0.00000000 0.00000000 0.00000000 -0.02141772 -0.65753241
42 0.22604426 -0.08620854 -1.24767381 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.48011515 -0.08078448
44 0.00000000 0.00000000 0.00000000 0.08078448 2.48011515
45 -0.84720725 0.33073212 4.58959340 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.36052707 0.01174340
47 0.00000000 0.00000000 0.00000000 -0.01174340 -0.36052707
48 0.38403382 -0.23867716 -0.76746164 0.00000000 0.00000000
49 -0.01867502 -0.05781091 -0.06032805 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.03088692 0.00100608
52 -0.01867502 -0.05781091 -0.06032805 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00100608 -0.03088692
54 -0.02084780 -0.05639826 0.07002164 0.00000000 0.00000000
55 -0.26767177 -0.96128484 0.08252641 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.21019318 -0.00684660
58 -0.26767177 -0.96128484 0.08252641 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00684660 0.21019318
60 -0.22895519 -0.98625714 -0.72251100 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.97575773 0.03178324
62 0.00000000 0.00000000 0.00000000 -0.01421389 -0.43637212
63 0.14187504 -0.05048668 -0.85047587 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.43637212 0.01421389
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.43801718 0.01426748
67 0.00000000 0.00000000 0.00000000 -0.03178324 -0.97575773
68 0.14187504 -0.05048668 -0.85047587 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.01426748 -0.43801718
70 0.33048449 -0.12403826 -1.83677714 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.28543688 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04023810 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.56270861 0.00000000 0.00000000
4 0.00000000 0.00000000 0.46775166 0.00000000 0.00000000
5 -0.04848338 0.84749253 0.00000000 -0.01233867 -0.33989682
6 0.84749253 0.04848338 0.00000000 -0.33989682 0.01233867
7 0.00000000 0.00000000 1.59359014 0.00000000 0.00000000
8 0.18445264 -3.22424350 0.00000000 0.04666803 1.28557710
9 -3.22424350 -0.18445264 0.00000000 1.28557710 -0.04666803
10 0.00000000 0.00000000 -6.16805474 0.00000000 0.00000000
11 -0.04032380 0.70486252 0.00000000 -0.00960192 -0.26450671
12 0.70486252 0.04032380 0.00000000 -0.26450671 0.00960192
13 0.00000000 0.00000000 1.59990002 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01455732 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00269240 0.04706327 0.00000000 -0.00381109 -0.10498514
17 0.00000000 0.00000000 0.01455732 0.00000000 0.00000000
18 0.04706327 0.00269240 0.00000000 -0.10498514 0.00381109
19 0.00000000 0.00000000 -0.01070635 0.00000000 0.00000000
20 0.00000000 0.00000000 0.02285087 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01916508 -0.33500679 0.00000000 0.02661633 0.73320741
23 0.00000000 0.00000000 0.02285087 0.00000000 0.00000000
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53 -0.01536853 -0.00169101 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.16550427 3.48340004 3.58300805
55 0.00000000 0.00000000 -0.07213990 3.22747798 3.42627890
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00184670 0.01678352 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.07213990 3.22747798 3.42627890
59 0.01678352 0.00184670 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.11197743 3.22697729 3.36772164
61 0.51597477 -4.68936676 0.00000000 0.00000000 0.00000000
62 -2.09714857 -0.23075093 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.94110448 -0.04854473 0.09967132
64 0.23075093 -2.09714857 0.00000000 0.00000000 0.00000000
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67 -4.68936676 -0.51597477 0.00000000 0.00000000 0.00000000
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69 -2.10232653 -0.23132067 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.26074750 -0.06087324 0.19428664
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.06552940 0.74301667 -0.02366942 -0.00221977 0.00000000
2 0.00607828 0.02086058 -0.01207221 0.36019227 0.00000000
3 0.01861839 -0.77769863 0.25059912 -3.01428609 0.00000000
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7 -0.00059224 0.00540860 0.08409134 -0.05735834 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00034748
17 -0.00031725 0.00889478 -0.00423401 0.02617943 0.00000000
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23 -0.00023271 0.07686668 -0.02645293 0.31759666 0.00000000
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28 -0.00009216 0.00356066 0.05800188 -0.03835521 0.00000000
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70 0.00085830 0.00402894 -0.06585217 0.18624108 0.00000000
6 7 8 9 10
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53 -0.00016899 0.00000000 0.00333937 -0.00058723 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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61 -1.52253447 1.45604023 0.00000000 0.00000000 0.00000000
62 0.65116099 0.68089811 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108
64 -0.68089811 0.65116099 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.68561862 0.65567534 0.00000000 0.00000000 0.00000000
67 1.45604023 1.52253447 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108
69 0.65567534 0.68561862 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.77223940 -0.05783450 0.19514121
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49918790
2 0.05580372
3 0.25124259
4 0.35017014
5 0.44630958
6 0.44630958
7 0.48701543
8 0.58966724
9 0.58966724
10 0.81862472
11 1.13319608
12 1.24088888
13 1.76717081
14 1.81757297
15 1.81757297
16 1.89331526
17 1.89331526
18 1.97660598
19 1.99302377
20 1.99302377
21 2.06222257
22 2.06222257
23 2.08891781
24 2.11741124
25 2.11741124
26 2.27096304
27 2.27096304
28 2.77360349
29 3.08028329
30 3.15495181
31 4.32926856
32 4.42481465
33 4.42481465
34 4.50739619
35 4.50739619
36 4.77768035
37 6.04215795
38 6.04638675
39 6.04638675
40 6.05370622
41 6.05370622
42 6.05406481
43 6.05406481
44 6.08509198
45 6.08509198
46 6.08527452
47 6.08527452
48 6.10394401
49 6.10394401
50 6.19263069
51 8.06458804
52 8.06458804
53 8.06655374
54 8.11661773
55 8.11661773
56 8.16545495
57 8.16545495
58 8.26173837
59 8.26173837
60 8.67617369
61 9.62168092
62 9.68234855
63 9.69486852
64 9.69486852
65 9.72856169
66 9.75609918
67 9.75609918
68 9.94634399
69 22.19849611
70 23.01493555
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49918790
2 0.05580372
3 0.25124259
4 0.35017014
5 0.44630958
6 0.44630958
7 0.48701543
8 0.58966724
9 0.58966724
10 0.81862472
11 1.13319608
12 1.24088888
13 1.76717081
14 1.81757297
15 1.81757297
16 1.89331526
17 1.89331526
18 1.97660598
19 1.99302377
20 1.99302377
21 2.06222257
22 2.06222257
23 2.08891781
24 2.11741124
25 2.11741124
26 2.27096304
27 2.27096304
28 2.77360349
29 3.08028329
30 3.15495181
31 4.32926856
32 4.42481465
33 4.42481465
34 4.50739619
35 4.50739619
36 4.77768035
37 6.04215795
38 6.04638675
39 6.04638675
40 6.05370622
41 6.05370622
42 6.05406481
43 6.05406481
44 6.08509198
45 6.08509198
46 6.08527452
47 6.08527452
48 6.10394401
49 6.10394401
50 6.19263069
51 8.06458804
52 8.06458804
53 8.06655374
54 8.11661773
55 8.11661773
56 8.16545495
57 8.16545495
58 8.26173837
59 8.26173837
60 8.67617369
61 9.62168092
62 9.68234855
63 9.69486852
64 9.69486852
65 9.72856169
66 9.75609918
67 9.75609918
68 9.94634399
69 22.19849611
70 23.01493555
Total CPU time for UHF = 2.098 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.849 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 | 0.561214 | 15.271418 |
| 2 | 0.573253 | 15.599006 |
| 3 | 0.784310 | 21.342157 |
| 4 | 0.798005 | 21.714811 |
| 5 | 0.852627 | 23.201176 |
| 6 | 0.860775 | 23.422877 |
| 7 | 0.971640 | 26.439667 |
| 8 | 0.971640 | 26.439667 |
| 9 | 1.002998 | 27.292968 |
| 10 | 1.002998 | 27.292968 |
| 11 | 1.014870 | 27.616013 |
| 12 | 1.044057 | 28.410231 |
| 13 | 1.108888 | 30.174371 |
| 14 | 1.108888 | 30.174371 |
| 15 | 1.117149 | 30.399161 |
| 16 | 1.117149 | 30.399161 |
| 17 | 1.340882 | 36.487250 |
| 18 | 1.348177 | 36.685763 |
| 19 | 1.688280 | 45.940430 |
| 20 | 1.702498 | 46.327323 |
-------------------------------------------------------------
*** 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| -13.583595 -13.583595| 0.117563 0.117563| 0.956659 0.956659| -13.471127 -13.471127|
| 2| 1.518497 1.518497| -0.875472 -0.875472| 0.976910 0.976910| 0.663239 0.663239|
| 3| 6.836659 6.836659| -0.179596 -0.179596| 0.992706 0.992706| 6.658374 6.658374|
| 4| 9.528615 9.528615| -0.978736 -0.978736| 0.967116 0.967116| 8.582064 8.582064|
| 5| 12.144702 12.144702| -0.438816 -0.438816| 0.984681 0.984681| 11.712609 11.712609|
| 6| 12.144702 12.144702| -0.438816 -0.438816| 0.984681 0.984681| 11.712609 11.712609|
| 7| 13.252365 13.252365| -0.757815 -0.757815| 0.954277 0.954277| 12.529200 12.529200|
| 8| 16.045663 16.045663| -0.645834 -0.645834| 0.972603 0.972603| 15.417522 15.417522|
| 9| 16.045663 16.045663| -0.645834 -0.645834| 0.972603 0.972603| 15.417522 15.417522|
| 10| 22.275913 22.275913| -0.883098 -0.883098| 0.815433 0.815433| 21.555806 21.555806|
| 11| 30.835836 30.835836| -1.219914 -1.219914| 0.324623 0.324623| 30.439824 30.439824|
| 12| 33.766306 33.766306| -0.865720 -0.865720| 0.532320 0.532320| 33.305466 33.305466|
| 13| 48.087167 48.087167| -0.505752 -0.505752| 0.687706 0.687706| 47.739358 47.739358|
| 14| 49.458680 49.458680| -0.917256 -0.917256| 0.626522 0.626522| 48.883999 48.883999|
| 15| 49.458680 49.458680| -0.917256 -0.917256| 0.626522 0.626522| 48.883999 48.883999|
| 16| 51.519732 51.519732| -1.054518 -1.054518| 0.819068 0.819068| 50.656010 50.656010|
| 17| 51.519732 51.519732| -1.054518 -1.054518| 0.819068 0.819068| 50.656010 50.656010|
| 18| 53.786188 53.786188| -1.208691 -1.208691| 0.736364 0.736364| 52.896152 52.896152|
| 19| 54.232939 54.232939| -0.122038 -0.122038| 0.718818 0.718818| 54.145216 54.145216|
| 20| 54.232939 54.232939| -0.122038 -0.122038| 0.718818 0.718818| 54.145216 54.145216|
| 21| 56.115934 56.115934| -0.650704 -0.650704| 0.945113 0.945113| 55.500946 55.500946|
| 22| 56.115934 56.115934| -0.650704 -0.650704| 0.945113 0.945113| 55.500946 55.500946|
| 23| 56.842349 56.842349| -1.025199 -1.025199| 0.674055 0.674055| 56.151309 56.151309|
| 24| 57.617695 57.617695| -0.763806 -0.763806| 0.940317 0.940317| 56.899475 56.899475|
| 25| 57.617695 57.617695| -0.763806 -0.763806| 0.940317 0.940317| 56.899475 56.899475|
| 26| 61.796052 61.796052| -1.104139 -1.104139| 0.641129 0.641129| 61.088156 61.088156|
| 27| 61.796052 61.796052| -1.104139 -1.104139| 0.641129 0.641129| 61.088156 61.088156|
| 28| 75.473595 75.473595| -2.237621 -2.237621| 0.195423 0.195423| 75.036312 75.036312|
| 29| 83.818778 83.818778| 0.030028 0.030028| 0.577918 0.577918| 83.836132 83.836132|
| 30| 85.850612 85.850612| 0.266797 0.266797| 0.543581 0.543581| 85.995637 85.995637|
| 31| 117.805398 117.805398| -0.733220 -0.733220| 0.764814 0.764814| 117.244621 117.244621|
| 32| 120.405340 120.405340| -0.743940 -0.743940| 0.760600 0.760600| 119.839499 119.839499|
| 33| 120.405340 120.405340| -0.743940 -0.743940| 0.760600 0.760600| 119.839499 119.839499|
| 34| 122.652498 122.652498| -0.960338 -0.960338| 0.623091 0.623091| 122.054120 122.054120|
| 35| 122.652498 122.652498| -0.960338 -0.960338| 0.623091 0.623091| 122.054120 122.054120|
| 36| 130.007304 130.007304| -1.655773 -1.655773| 0.707793 0.707793| 128.835359 128.835359|
| 37| 164.415492 164.415492| -0.791180 -0.791180| 0.872725 0.872725| 163.725010 163.725010|
| 38| 164.530564 164.530564| -0.864563 -0.864563| 0.948368 0.948368| 163.710640 163.710640|
| 39| 164.530564 164.530564| -0.864563 -0.864563| 0.948368 0.948368| 163.710640 163.710640|
| 40| 164.729737 164.729737| -0.935655 -0.935655| 0.950129 0.950129| 163.840743 163.840743|
| 41| 164.729737 164.729737| -0.935655 -0.935655| 0.950129 0.950129| 163.840743 163.840743|
| 42| 164.739494 164.739494| -0.938179 -0.938179| 0.950787 0.950787| 163.847486 163.847486|
| 43| 164.739494 164.739494| -0.938179 -0.938179| 0.950787 0.950787| 163.847486 163.847486|
| 44| 165.583787 165.583787| -0.975514 -0.975514| 0.948771 0.948771| 164.658247 164.658247|
| 45| 165.583787 165.583787| -0.975514 -0.975514| 0.948771 0.948771| 164.658247 164.658247|
| 46| 165.588754 165.588754| -0.974815 -0.974815| 0.947963 0.947963| 164.664665 164.664665|
| 47| 165.588754 165.588754| -0.974815 -0.974815| 0.947963 0.947963| 164.664665 164.664665|
| 48| 166.096777 166.096777| -0.968577 -0.968577| 0.927437 0.927437| 165.198482 165.198482|
| 49| 166.096777 166.096777| -0.968577 -0.968577| 0.927437 0.927437| 165.198482 165.198482|
| 50| 168.510064 168.510064| -1.038898 -1.038898| 0.920196 0.920196| 167.554075 167.554075|
| 51| 219.448618 219.448618| -2.064723 -2.064723| 0.880995 0.880995| 217.629607 217.629607|
| 52| 219.448618 219.448618| -2.064723 -2.064723| 0.880995 0.880995| 217.629607 217.629607|
| 53| 219.502108 219.502108| -1.739211 -1.739211| 0.695450 0.695450| 218.292573 218.292573|
| 54| 220.864418 220.864418| -2.366712 -2.366712| 0.864244 0.864244| 218.819002 218.819002|
| 55| 220.864418 220.864418| -2.366712 -2.366712| 0.864244 0.864244| 218.819002 218.819002|
| 56| 222.193347 222.193347| -2.491465 -2.491465| 0.854006 0.854006| 220.065622 220.065622|
| 57| 222.193347 222.193347| -2.491465 -2.491465| 0.854006 0.854006| 220.065622 220.065622|
| 58| 224.813352 224.813352| -2.976141 -2.976141| 0.770132 0.770132| 222.521331 222.521331|
| 59| 224.813352 224.813352| -2.976141 -2.976141| 0.770132 0.770132| 222.521331 222.521331|
| 60| 236.090712 236.090712| 0.681491 0.681491| 0.157991 0.157991| 236.198381 236.198381|
| 61| 261.819274 261.819274| -2.563684 -2.563684| 0.543074 0.543074| 260.427005 260.427005|
| 62| 263.470124 263.470124| -2.530455 -2.530455| 0.746516 0.746516| 261.581098 261.581098|
| 63| 263.810810 263.810810| -1.861326 -1.861326| 0.887173 0.887173| 262.159491 262.159491|
| 64| 263.810810 263.810810| -1.861326 -1.861326| 0.887173 0.887173| 262.159491 262.159491|
| 65| 264.727648 264.727648| -2.829304 -2.829304| 0.842713 0.842713| 262.343355 262.343355|
| 66| 265.476981 265.476981| -1.999501 -1.999501| 0.855372 0.855372| 263.766663 263.766663|
| 67| 265.476981 265.476981| -1.999501 -1.999501| 0.855372 0.855372| 263.766663 263.766663|
| 68| 270.653806 270.653806| -2.322290 -2.322290| 0.830571 0.830571| 268.724978 268.724978|
| 69| 604.051847 604.051847| -0.853937 -0.853937| 0.973052 0.973052| 603.220921 603.220921|
| 70| 626.268296 626.268296| 0.640136 0.640136| 0.161983 0.161983| 626.371987 626.371987|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.471127 eV
UG0W0 LUMO energy: 0.663239 eV
UG0W0 HOMO-LUMO gap : 14.134366 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.032309 au
RPA@UG0W0 correlation energy: -0.029828 au
GM@UG0W0 total energy : -1.059113 au
GM@UG0W0 correlation energy: -0.056633 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.285772 | 7.776245 |
| 2 | 0.301625 | 8.207627 |
| 3 | 0.470925 | 12.814509 |
| 4 | 0.487081 | 13.254160 |
| 5 | 0.577722 | 15.720622 |
| 6 | 0.577722 | 15.720622 |
| 7 | 0.601993 | 16.381064 |
| 8 | 0.602098 | 16.383923 |
| 9 | 0.610965 | 16.625218 |
| 10 | 0.610965 | 16.625218 |
| 11 | 0.636893 | 17.330749 |
| 12 | 0.664782 | 18.089647 |
| 13 | 0.809112 | 22.017063 |
| 14 | 0.809112 | 22.017063 |
| 15 | 0.817189 | 22.236846 |
| 16 | 0.817189 | 22.236846 |
| 17 | 1.004114 | 27.323326 |
| 18 | 1.014476 | 27.605304 |
| 19 | 1.260744 | 34.306580 |
| 20 | 1.266086 | 34.451965 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.997685 0.995375 0.200153
3 0.000000 -0.000000 -0.493353 0.243397 0.076414
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 0.377834 0.142758 0.057303
9 1.195225 0.595827 -0.000000 1.783571 0.726467
10 -0.595827 1.195225 -0.000000 1.783571 0.726467
11 0.000000 -0.000000 -0.792931 0.628740 0.266960
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.005676 0.139181 -0.000000 0.019404 0.010467
14 -0.139181 -0.005676 0.000000 0.019404 0.010467
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 -0.239322 0.057275 0.038736
19 0.000000 0.000000 -0.040322 0.001626 0.001367
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.776245 eV f = 0.0000 <S**2> = 0.2319
-------------------------------------------------------------
1A -> 2A = -0.697045
1B -> 2B = 0.697045
-------------------------------------------------------------
Excitation n. 2: 8.207627 eV f = 0.2002 <S**2> = 0.1576
-------------------------------------------------------------
1A -> 2A = 0.696541
1B -> 2B = 0.696541
-------------------------------------------------------------
Excitation n. 3: 12.814509 eV f = 0.0764 <S**2> = 1.0906
-------------------------------------------------------------
1A -> 3A = 0.694475
1B -> 3B = -0.694475
-------------------------------------------------------------
Excitation n. 4: 13.254160 eV f = 0.0000 <S**2> = 0.9965
-------------------------------------------------------------
1A -> 3A = 0.703061
1B -> 3B = 0.703061
-------------------------------------------------------------
Excitation n. 5: 15.720622 eV f = 0.0000 <S**2> = 1.1510
-------------------------------------------------------------
1A -> 5A = 0.641879
1A -> 6A = 0.247785
1A -> 8A = 0.157163
1B -> 5B = 0.638888
1B -> 6B = 0.255397
1B -> 8B = 0.161253
-------------------------------------------------------------
Excitation n. 6: 15.720622 eV f = 0.0000 <S**2> = 1.1510
-------------------------------------------------------------
1A -> 5A = 0.247785
1A -> 6A = -0.641879
1A -> 9A = -0.157163
1B -> 5B = 0.255397
1B -> 6B = -0.638888
1B -> 9B = -0.161253
-------------------------------------------------------------
Excitation n. 7: 16.381064 eV f = 0.0000 <S**2> = 0.9354
-------------------------------------------------------------
1A -> 2A = -0.103223
1A -> 4A = 0.693886
1B -> 2B = 0.103223
1B -> 4B = 0.693886
-------------------------------------------------------------
Excitation n. 8: 16.383923 eV f = 0.0573 <S**2> = 0.9106
-------------------------------------------------------------
1A -> 4A = 0.649150
1A -> 7A = 0.241888
1B -> 4B = -0.649150
1B -> 7B = 0.241888
-------------------------------------------------------------
Excitation n. 9: 16.625218 eV f = 0.7265 <S**2> = 0.8721
-------------------------------------------------------------
1A -> 5A = -0.405430
1A -> 6A = 0.543559
1A -> 9A = 0.175071
1B -> 5B = 0.411862
1B -> 6B = -0.538702
1B -> 9B = -0.191120
-------------------------------------------------------------
Excitation n. 10: 16.625218 eV f = 0.7265 <S**2> = 0.8721
-------------------------------------------------------------
1A -> 5A = -0.543559
1A -> 6A = -0.405430
1A -> 8A = -0.175071
1B -> 5B = 0.538702
1B -> 6B = 0.411862
1B -> 8B = 0.191120
-------------------------------------------------------------
Excitation n. 11: 17.330749 eV f = 0.2670 <S**2> = 1.0767
-------------------------------------------------------------
1A -> 4A = 0.258604
1A -> 7A = -0.643791
1A -> 10A = -0.109828
1B -> 4B = -0.258604
1B -> 7B = -0.643791
1B -> 10B = 0.109828
-------------------------------------------------------------
Excitation n. 12: 18.089647 eV f = 0.0000 <S**2> = 0.7476
-------------------------------------------------------------
1A -> 7A = 0.691008
1A -> 10A = 0.114657
1B -> 7B = -0.691008
1B -> 10B = 0.114657
-------------------------------------------------------------
Excitation n. 13: 22.017063 eV f = 0.0105 <S**2> = 1.1271
-------------------------------------------------------------
1A -> 5A = 0.195066
1A -> 8A = -0.675833
1B -> 5B = -0.194536
1B -> 8B = 0.671829
-------------------------------------------------------------
Excitation n. 14: 22.017063 eV f = 0.0105 <S**2> = 1.1271
-------------------------------------------------------------
1A -> 6A = 0.195066
1A -> 9A = -0.675833
1B -> 6B = -0.194536
1B -> 9B = 0.671829
-------------------------------------------------------------
Excitation n. 15: 22.236846 eV f = 0.0000 <S**2> = 0.8496
-------------------------------------------------------------
1A -> 5A = 0.155487
1A -> 8A = -0.682025
1B -> 5B = 0.154955
1B -> 8B = -0.686006
-------------------------------------------------------------
Excitation n. 16: 22.236846 eV f = 0.0000 <S**2> = 0.8496
-------------------------------------------------------------
1A -> 6A = -0.155487
1A -> 9A = 0.682025
1B -> 6B = -0.154955
1B -> 9B = 0.686006
-------------------------------------------------------------
Excitation n. 17: 27.323326 eV f = 0.0000 <S**2> = 1.2154
-------------------------------------------------------------
1A -> 7A = -0.110653
1A -> 10A = 0.693238
1B -> 7B = 0.110653
1B -> 10B = 0.693238
-------------------------------------------------------------
Excitation n. 18: 27.605304 eV f = 0.0387 <S**2> = 0.7836
-------------------------------------------------------------
1A -> 7A = 0.108422
1A -> 10A = -0.694303
1B -> 7B = 0.108422
1B -> 10B = 0.694303
-------------------------------------------------------------
Excitation n. 19: 34.306580 eV f = 0.0014 <S**2> = 1.0757
-------------------------------------------------------------
1A -> 11A = 0.695504
1A -> 12A = -0.105061
1B -> 11B = 0.695504
1B -> 12B = -0.105061
-------------------------------------------------------------
Excitation n. 20: 34.451965 eV f = 0.0000 <S**2> = 0.9555
-------------------------------------------------------------
1A -> 11A = 0.687758
1A -> 12A = -0.149557
1B -> 11B = -0.687758
1B -> 12B = 0.149557
Thomas-Reiche-Kuhn sum rule = 2.114801
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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 = -1.0024806268
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Total CPU time for G0W0 = 0.514 seconds
Total CPU time for QuAcK = 19.655 seconds
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