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sfBSE/output/H2/BSE/h2_bse_26.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.641791 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.3070207196
------------------
Nuclear repulsion energy = 0.3023869775
------------------
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 = 1.206 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9347484704 | -0.5122607013 | 1.000000 |
| 2 | -0.9669262846 | -0.4694415547 | 0.025693 |
| 3 | -0.9732248447 | -0.4683670952 | 0.026366 |
| 4 | -0.9802223989 | -0.4814272916 | 0.030198 |
| 5 | -0.9886367949 | -0.5018500543 | 0.031234 |
| 6 | -0.9967817743 | -0.5254285173 | 0.028462 |
| 7 | -1.0029348225 | -0.5477350629 | 0.022870 |
| 8 | -1.0066350759 | -0.5657466875 | 0.016566 |
| 9 | -1.0084925030 | -0.5787184085 | 0.011140 |
| 10 | -1.0093129207 | -0.5873878799 | 0.007138 |
| 11 | -1.0096460601 | -0.5929214690 | 0.004440 |
| 12 | -1.0097743601 | -0.5963571328 | 0.002713 |
| 13 | -1.0098221908 | -0.5984552573 | 0.001640 |
| 14 | -1.0098396743 | -0.5997239278 | 0.000986 |
| 15 | -1.0098459896 | -0.6004865033 | 0.000590 |
| 16 | -1.0098482547 | -0.6009432376 | 0.000353 |
| 17 | -1.0098490636 | -0.6012162052 | 0.000210 |
| 18 | -1.0098493517 | -0.6013791340 | 0.000126 |
| 19 | -1.0098494542 | -0.6014763077 | 0.000075 |
| 20 | -1.0098494907 | -0.6015342369 | 0.000045 |
| 21 | -1.0098495036 | -0.6015687614 | 0.000027 |
| 22 | -1.0098495082 | -0.6015893337 | 0.000016 |
| 23 | -1.0098495098 | -0.6016015911 | 0.000009 |
| 24 | -1.0098495104 | -0.6016088938 | 0.000006 |
| 25 | -1.0098495106 | -0.6016132445 | 0.000003 |
| 26 | -1.0098495107 | -0.6016158365 | 0.000002 |
| 27 | -1.0098495107 | -0.6016173806 | 0.000001 |
| 28 | -1.0098495107 | -0.6016183005 | 0.000001 |
| 29 | -1.0098495107 | -0.6016188485 | 0.000000 |
| 30 | -1.0098495107 | -0.6016191750 | 0.000000 |
| 31 | -1.0098495107 | -0.6016193695 | 0.000000 |
| 32 | -1.0098495107 | -0.6016194853 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6303355988 au
One-electron a energy: -0.8151677994 au
One-electron b energy: -0.8151677994 au
Kinetic energy: 0.9511414522 au
Kinetic a energy: 0.4755707261 au
Kinetic b energy: 0.4755707261 au
Potential energy: -2.5814770510 au
Potential a energy: -1.2907385255 au
Potential b energy: -1.2907385255 au
-------------------------------------------------
Two-electron energy: 0.3180991105 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.3180991105 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.9197185959 au
Hartree aa energy: 0.3008097427 au
Hartree ab energy: 0.3180991105 au
Hartree bb energy: 0.3008097427 au
Exchange energy: -0.6016194853 au
Exchange a energy: -0.3008097427 au
Exchange b energy: -0.3008097427 au
-------------------------------------------------
Electronic energy: -1.3122364883 au
Nuclear repulsion: 0.3023869775 au
UHF energy: -1.0098495107 au
-------------------------------------------------
UHF HOMO a energy: -13.525927 eV
UHF LUMO a energy: 1.707407 eV
UHF HOMOa-LUMOa gap: 15.233334 eV
-------------------------------------------------
UHF HOMO b energy: -13.525927 eV
UHF LUMO b energy: 1.707407 eV
UHF HOMOb-LUMOb gap : 15.233334 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.047523
<S**2> (exact) : 0.000000
<S**2> : 0.798087
-------------------------------------------------
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 0.14936534 0.74125930 0.05781152 0.06972077 0.00000000
2 -0.01235010 0.02653661 0.06967217 -0.35956429 0.00000000
3 -0.03656912 -0.76765113 -0.66892450 2.85488805 0.00000000
4 -0.02421387 1.05472810 -0.07374802 -2.27206952 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04425653
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41470440
7 0.00143613 0.01637996 -0.10415973 -0.01671391 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.16048900
9 0.00000000 0.00000000 0.00000000 0.00000000 1.50385703
10 0.00082037 -0.06307445 0.38059679 0.06307578 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.08209375
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.76925688
13 0.01094041 0.02615039 -0.17414543 -0.03182173 0.00000000
14 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012881
17 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120698
19 0.00058392 0.00831227 0.00426766 -0.02299496 0.00000000
20 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064964
23 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00608742
25 0.00302286 0.07757709 0.09604891 -0.30978847 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.06487761
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27187617
28 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02901415
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02852707
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.60793359
33 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.26731199
35 0.00118917 0.02487401 -0.14863319 -0.02603071 0.00000000
36 0.98070286 -0.25880991 0.09431712 -0.12086881 0.00000000
37 -0.00768504 -0.01214220 0.25119249 0.07879961 0.00000000
38 -0.00794005 0.06098954 -2.53864256 -0.72264557 0.00000000
39 -0.00017136 -0.43240303 2.14573059 1.16424874 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.05904302
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.55326069
42 -0.00073235 0.01061619 0.02958933 -0.15037442 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.21261255
44 0.00000000 0.00000000 0.00000000 0.00000000 1.99227906
45 0.00173063 -0.05192177 -0.10124118 0.54072702 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.11891532
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.11429219
48 -0.00633211 -0.01656143 0.06490497 -0.29161903 0.00000000
49 0.00079415 -0.00042615 0.02246219 0.00407715 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014921
52 0.00079415 -0.00042615 0.02246219 0.00407715 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00139816
54 0.00068249 -0.00119341 0.02148472 0.00745809 0.00000000
55 0.00043741 -0.01008752 0.26353536 0.07386757 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00070397
58 0.00043741 -0.01008752 0.26353536 0.07386757 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00659653
60 0.00198797 -0.00142599 0.27820317 0.05006432 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.08610847
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.36084622
63 -0.00031370 0.00844985 0.01708786 -0.09831724 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.03850888
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03814435
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.80687667
68 -0.00031370 0.00844985 0.01708786 -0.09831724 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.35743040
70 -0.00106298 0.01707090 0.03959953 -0.21465134 0.00000000
6 7 8 9 10
1 0.00000000 0.00592405 0.00000000 0.00000000 -0.34074498
2 0.00000000 -0.12196131 0.00000000 0.00000000 0.07262524
3 0.00000000 1.02959952 0.00000000 0.00000000 -0.05683608
4 0.00000000 -0.38685129 0.00000000 0.00000000 -0.90597621
5 0.41470440 0.00000000 -0.04782148 -0.66847403 0.00000000
6 0.04425653 0.00000000 0.66847403 -0.04782148 0.00000000
7 0.00000000 -0.44348998 0.00000000 0.00000000 -0.80150861
8 -1.50385703 0.00000000 0.17448310 2.43901746 0.00000000
9 -0.16048900 0.00000000 -2.43901746 0.17448310 0.00000000
10 0.00000000 1.61155959 0.00000000 0.00000000 2.95630727
11 0.76925688 0.00000000 -0.09892109 -1.38277153 0.00000000
12 0.08209375 0.00000000 1.38277153 -0.09892109 0.00000000
13 0.00000000 -0.84815785 0.00000000 0.00000000 -2.14543223
14 0.00000000 -0.00603157 0.00000000 0.00000000 -0.00719189
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00120698 0.00000000 -0.00007797 -0.00108985 0.00000000
17 0.00000000 -0.00603157 0.00000000 0.00000000 -0.00719189
18 0.00012881 0.00000000 0.00108985 -0.00007797 0.00000000
19 0.00000000 -0.00934564 0.00000000 0.00000000 -0.00337300
20 0.00000000 -0.11439893 0.00000000 0.00000000 0.00355543
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00608742 0.00000000 0.00043775 0.00611917 0.00000000
23 0.00000000 -0.11439893 0.00000000 0.00000000 0.00355543
24 -0.00064964 0.00000000 -0.00611917 0.00043775 0.00000000
25 0.00000000 -0.06414842 0.00000000 0.00000000 -0.04491608
26 0.60793359 0.00000000 -0.06942385 -0.97044352 0.00000000
27 0.02901415 0.00000000 0.43399553 -0.03104729 0.00000000
28 0.00000000 -0.28486572 0.00000000 0.00000000 -0.51287056
29 0.27187617 0.00000000 -0.03104729 -0.43399553 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.26731199 0.00000000 -0.03132305 -0.43785025 0.00000000
32 0.06487761 0.00000000 0.97044352 -0.06942385 0.00000000
33 0.00000000 -0.28486572 0.00000000 0.00000000 -0.51287056
34 0.02852707 0.00000000 0.43785025 -0.03132305 0.00000000
35 0.00000000 -0.64037549 0.00000000 0.00000000 -1.15942232
36 0.00000000 -0.07073664 0.00000000 0.00000000 0.52794144
37 0.00000000 -0.06285191 0.00000000 0.00000000 0.02912826
38 0.00000000 0.70721196 0.00000000 0.00000000 -0.41739199
39 0.00000000 -0.30398551 0.00000000 0.00000000 0.96079807
40 0.55326069 0.00000000 0.03365179 0.47040256 0.00000000
41 0.05904302 0.00000000 -0.47040256 0.03365179 0.00000000
42 0.00000000 0.48494638 0.00000000 0.00000000 -0.69908291
43 -1.99227906 0.00000000 -0.12201526 -1.70559408 0.00000000
44 -0.21261255 0.00000000 1.70559408 -0.12201526 0.00000000
45 0.00000000 -1.74912118 0.00000000 0.00000000 2.56943752
46 1.11429219 0.00000000 0.07519891 1.05117033 0.00000000
47 0.11891532 0.00000000 -1.05117033 0.07519891 0.00000000
48 0.00000000 1.03310825 0.00000000 0.00000000 -1.99725698
49 0.00000000 -0.00475348 0.00000000 0.00000000 0.01113255
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00139816 0.00000000 -0.00009281 -0.00129729 0.00000000
52 0.00000000 -0.00475348 0.00000000 0.00000000 0.01113255
53 -0.00014921 0.00000000 0.00129729 -0.00009281 0.00000000
54 0.00000000 -0.00722148 0.00000000 0.00000000 0.00676062
55 0.00000000 -0.07982300 0.00000000 0.00000000 0.06079727
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00659653 0.00000000 0.00063976 0.00894295 0.00000000
58 0.00000000 -0.07982300 0.00000000 0.00000000 0.06079727
59 0.00070397 0.00000000 -0.00894295 0.00063976 0.00000000
60 0.00000000 -0.03490047 0.00000000 0.00000000 0.11668150
61 0.80687667 0.00000000 0.04859244 0.67925095 0.00000000
62 0.03850888 0.00000000 -0.30377026 0.02173120 0.00000000
63 0.00000000 0.31017226 0.00000000 0.00000000 -0.44625651
64 0.36084622 0.00000000 0.02173120 0.30377026 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.35743040 0.00000000 0.02209362 0.30883636 0.00000000
67 0.08610847 0.00000000 -0.67925095 0.04859244 0.00000000
68 0.00000000 0.31017226 0.00000000 0.00000000 -0.44625651
69 0.03814435 0.00000000 -0.30883636 0.02209362 0.00000000
70 0.00000000 0.69867997 0.00000000 0.00000000 -1.01135172
11 12 13 14 15
1 0.81271914 -2.80786210 0.11565283 0.00000000 0.00000000
2 0.19340231 -1.46094094 0.00106585 0.00000000 0.00000000
3 -1.17604017 7.08398290 0.01284146 0.00000000 0.00000000
4 -0.02910738 -0.67636039 -0.09780825 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.70673251 0.74051106
6 0.00000000 0.00000000 0.00000000 0.74051106 0.70673251
7 0.08938631 0.19907216 1.26014026 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.64893584 -2.77554274
9 0.00000000 0.00000000 0.00000000 -2.77554274 -2.64893584
10 -0.34989853 -0.76133671 -4.77204089 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.45082483 0.47237218
12 0.00000000 0.00000000 0.00000000 0.47237218 0.45082483
13 0.53804842 0.64120515 0.92358797 0.00000000 0.00000000
14 0.02076802 -0.05673393 -0.01641977 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03116841 0.03265812
17 0.02076802 -0.05673393 -0.01641977 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03265812 0.03116841
19 0.00636576 -0.05918696 0.02238454 0.00000000 0.00000000
20 0.17917039 -1.03163505 0.07571692 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.21425256 -0.22449285
23 0.17917039 -1.03163505 0.07571692 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.22449285 -0.21425256
25 0.31546921 -1.02401799 -0.36325260 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.05356899 1.10392473
27 0.00000000 0.00000000 0.00000000 0.49369015 0.47117038
28 0.05216228 0.12049485 0.82139287 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.47117038 0.49369015
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.45329472 0.47496012
32 0.00000000 0.00000000 0.00000000 1.10392473 1.05356899
33 0.05216228 0.12049485 0.82139287 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.47496012 0.45329472
35 0.14400634 0.28786269 1.83694952 0.00000000 0.00000000
36 2.73402882 0.63885290 0.09540561 0.00000000 0.00000000
37 1.39720293 0.52562562 -0.02167128 0.00000000 0.00000000
38 -6.84471820 -2.33439565 0.07930402 0.00000000 0.00000000
39 0.63477710 0.38408786 -0.02973718 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.25691032 1.31698483
41 0.00000000 0.00000000 0.00000000 1.31698483 1.25691032
42 0.17861706 0.11178974 -1.40188580 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.75750896 -4.98489592
44 0.00000000 0.00000000 0.00000000 -4.98489592 -4.75750896
45 -0.67064756 -0.44211691 5.33896332 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.91056528 0.95408609
47 0.00000000 0.00000000 0.00000000 0.95408609 0.91056528
48 0.46086378 0.65051466 -1.12789864 0.00000000 0.00000000
49 0.05675311 0.00825334 -0.01611254 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.03388250 -0.03550193
52 0.05675311 0.00825334 -0.01611254 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.03550193 -0.03388250
54 0.05261507 0.02230314 0.02185153 0.00000000 0.00000000
55 0.96118433 0.32547452 0.06477846 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.23654833 0.24785425
58 0.96118433 0.32547452 0.06477846 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.24785425 0.23654833
60 1.01524474 0.19822361 -0.37319016 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.86299413 1.95203665
62 0.00000000 0.00000000 0.00000000 0.87297733 0.83315631
63 0.11050960 0.06334760 -0.91374098 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.83315631 0.87297733
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.82043872 0.85965190
67 0.00000000 0.00000000 0.00000000 1.95203665 1.86299413
68 0.11050960 0.06334760 -0.91374098 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.85965190 0.82043872
70 0.25118823 0.17521644 -2.04679709 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.18457503 0.20875426 -0.98370865 -1.79078611 0.00000000
6 0.20875426 0.18457503 1.79078611 -0.98370865 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.69260394 -0.78333465 3.72805891 6.78672096 0.00000000
9 -0.78333465 -0.69260394 -6.78672096 3.72805891 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.22962591 0.25970677 -0.71948443 -1.30978082 0.00000000
12 0.25970677 0.22962591 1.30978082 -0.71948443 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.07917808
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006484
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68 0.00000000 2.11707513 0.35711611 -0.04765345 0.35012419
69 0.52104955 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 4.41928455 0.16483991 -0.22249768 0.51576460
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.98070286 0.25880991 0.09431712 -0.12086881 0.00000000
2 0.00768504 0.01214220 0.25119249 0.07879961 0.00000000
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16 17 18 19 20
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00008355 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212
53 0.00011495 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.27741390 -0.75494410 -3.48941203 3.55582314
55 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000488 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791
59 0.00000671 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.58129056 0.95055495 -3.18842185 3.65385045
61 -2.85479243 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.75634247 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889
64 -1.27670199 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.26287231 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.92730116 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889
69 -1.73731716 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.90798944 4.28077899 -0.21043047 0.52041358
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49706865
2 0.06274605
3 0.24594724
4 0.34776458
5 0.43530100
6 0.43530100
7 0.55123491
8 0.62608657
9 0.62608657
10 0.89345709
11 1.15452759
12 1.24339034
13 1.62830212
14 1.80593900
15 1.80593900
16 1.89327106
17 1.89327106
18 1.92742338
19 1.92742338
20 2.02025505
21 2.02025505
22 2.14448126
23 2.16106247
24 2.16106247
25 2.33343152
26 2.51580756
27 2.51580756
28 3.04005725
29 3.10929722
30 3.31122020
31 4.39349940
32 4.39349940
33 4.53414224
34 4.53414224
35 4.58391385
36 4.73616911
37 5.87326589
38 5.87326589
39 5.93845114
40 6.00544260
41 6.00544260
42 6.05322609
43 6.05322609
44 6.08398414
45 6.08398414
46 6.13402929
47 6.13402929
48 6.39181806
49 6.39181806
50 7.02678769
51 8.07227013
52 8.07227013
53 8.09580170
54 8.09580170
55 8.19006109
56 8.19006109
57 8.39958222
58 8.46719499
59 8.46719499
60 9.18246785
61 9.63752974
62 9.70480486
63 9.70480486
64 9.74008775
65 9.75755744
66 9.75755744
67 9.97266102
68 9.99942271
69 22.71908988
70 23.18799370
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49706865
2 0.06274605
3 0.24594724
4 0.34776458
5 0.43530100
6 0.43530100
7 0.55123491
8 0.62608657
9 0.62608657
10 0.89345709
11 1.15452759
12 1.24339034
13 1.62830212
14 1.80593900
15 1.80593900
16 1.89327106
17 1.89327106
18 1.92742338
19 1.92742338
20 2.02025505
21 2.02025505
22 2.14448126
23 2.16106247
24 2.16106247
25 2.33343152
26 2.51580756
27 2.51580756
28 3.04005725
29 3.10929722
30 3.31122020
31 4.39349940
32 4.39349940
33 4.53414224
34 4.53414224
35 4.58391385
36 4.73616911
37 5.87326589
38 5.87326589
39 5.93845114
40 6.00544260
41 6.00544260
42 6.05322609
43 6.05322609
44 6.08398414
45 6.08398414
46 6.13402929
47 6.13402929
48 6.39181806
49 6.39181806
50 7.02678769
51 8.07227013
52 8.07227013
53 8.09580170
54 8.09580170
55 8.19006109
56 8.19006109
57 8.39958222
58 8.46719499
59 8.46719499
60 9.18246785
61 9.63752974
62 9.70480486
63 9.70480486
64 9.74008775
65 9.75755744
66 9.75755744
67 9.97266102
68 9.99942271
69 22.71908988
70 23.18799370
Total CPU time for UHF = 2.808 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.950 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 | 0.567013 | 15.429204 |
| 2 | 0.597982 | 16.271914 |
| 3 | 0.765147 | 20.820710 |
| 4 | 0.794389 | 21.616427 |
| 5 | 0.850217 | 23.135592 |
| 6 | 0.881707 | 23.992466 |
| 7 | 0.949824 | 25.846017 |
| 8 | 0.949824 | 25.846017 |
| 9 | 1.002576 | 27.281494 |
| 10 | 1.002576 | 27.281494 |
| 11 | 1.071698 | 29.162375 |
| 12 | 1.109468 | 30.190159 |
| 13 | 1.139270 | 31.001128 |
| 14 | 1.139270 | 31.001128 |
| 15 | 1.156758 | 31.476980 |
| 16 | 1.156758 | 31.476980 |
| 17 | 1.407510 | 38.300286 |
| 18 | 1.423575 | 38.737450 |
| 19 | 1.696284 | 46.158248 |
| 20 | 1.727247 | 47.000794 |
-------------------------------------------------------------
*** 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| -13.525927 -13.525927| 0.143077 0.143077| 0.950349 0.950349| -13.389954 -13.389954|
| 2| 1.707407 1.707407| -0.910607 -0.910607| 0.973616 0.973616| 0.820825 0.820825|
| 3| 6.692565 6.692565| -0.229169 -0.229169| 0.990877 0.990877| 6.465487 6.465487|
| 4| 9.463156 9.463156| -1.043806 -1.043806| 0.963823 0.963823| 8.457112 8.457112|
| 5| 11.845144 11.845144| -0.547066 -0.547066| 0.981265 0.981265| 11.308327 11.308327|
| 6| 11.845144 11.845144| -0.547066 -0.547066| 0.981265 0.981265| 11.308327 11.308327|
| 7| 14.999866 14.999866| -1.013076 -1.013076| 0.893107 0.893107| 14.095081 14.095081|
| 8| 17.036683 17.036683| -0.750360 -0.750360| 0.964481 0.964481| 16.312975 16.312975|
| 9| 17.036683 17.036683| -0.750360 -0.750360| 0.964481 0.964481| 16.312975 16.312975|
| 10| 24.312206 24.312206| -0.902931 -0.902931| 0.782211 0.782211| 23.605923 23.605923|
| 11| 31.416296 31.416296| -0.693751 -0.693751| 0.572665 0.572665| 31.019009 31.019009|
| 12| 33.834374 33.834374| 0.372981 0.372981| 0.206529 0.206529| 33.911406 33.911406|
| 13| 44.308357 44.308357| -1.323917 -1.323917| 0.520752 0.520752| 43.618925 43.618925|
| 14| 49.142103 49.142103| -1.174687 -1.174687| 0.788363 0.788363| 48.216023 48.216023|
| 15| 49.142103 49.142103| -1.174687 -1.174687| 0.788363 0.788363| 48.216023 48.216023|
| 16| 51.518530 51.518530| -0.679748 -0.679748| 0.438571 0.438571| 51.220412 51.220412|
| 17| 51.518530 51.518530| -0.679748 -0.679748| 0.438571 0.438571| 51.220412 51.220412|
| 18| 52.447862 52.447862| -1.058106 -1.058106| 0.797393 0.797393| 51.604136 51.604136|
| 19| 52.447862 52.447862| -1.058106 -1.058106| 0.797393 0.797393| 51.604136 51.604136|
| 20| 54.973940 54.973940| -0.659172 -0.659172| 0.927231 0.927231| 54.362735 54.362735|
| 21| 54.973940 54.973940| -0.659172 -0.659172| 0.927231 0.927231| 54.362735 54.362735|
| 22| 58.354307 58.354307| -2.188014 -2.188014| 0.631486 0.631486| 56.972608 56.972608|
| 23| 58.805505 58.805505| -0.983133 -0.983133| 0.926232 0.926232| 57.894896 57.894896|
| 24| 58.805505 58.805505| -0.983133 -0.983133| 0.926232 0.926232| 57.894896 57.894896|
| 25| 63.495906 63.495906| -0.885482 -0.885482| 0.537271 0.537271| 63.020163 63.020163|
| 26| 68.458611 68.458611| 0.892384 0.892384| 0.088072 0.088072| 68.537204 68.537204|
| 27| 68.458611 68.458611| 0.892384 0.892384| 0.088072 0.088072| 68.537204 68.537204|
| 28| 82.724171 82.724171| 1.151671 1.151671| 0.077998 0.077998| 82.814000 82.814000|
| 29| 84.608287 84.608287| 1.930402 1.930402| 0.257164 0.257164| 85.104717 85.104717|
| 30| 90.102891 90.102891| -0.645169 -0.645169| 0.211390 0.211390| 89.966509 89.966509|
| 31| 119.553208 119.553208| -0.932937 -0.932937| 0.865127 0.865127| 118.746099 118.746099|
| 32| 119.553208 119.553208| -0.932937 -0.932937| 0.865127 0.865127| 118.746099 118.746099|
| 33| 123.380295 123.380295| -1.046430 -1.046430| 0.822728 0.822728| 122.519367 122.519367|
| 34| 123.380295 123.380295| -1.046430 -1.046430| 0.822728 0.822728| 122.519367 122.519367|
| 35| 124.734649 124.734649| -0.566586 -0.566586| 0.809668 0.809668| 124.275903 124.275903|
| 36| 128.877726 128.877726| -0.987066 -0.987066| 0.707510 0.707510| 128.179367 128.179367|
| 37| 159.819705 159.819705| -0.459588 -0.459588| 0.859402 0.859402| 159.424735 159.424735|
| 38| 159.819705 159.819705| -0.459588 -0.459588| 0.859402 0.859402| 159.424735 159.424735|
| 39| 161.593486 161.593486| -0.638581 -0.638581| 0.387084 0.387084| 161.346302 161.346302|
| 40| 163.416417 163.416417| -1.113913 -1.113913| 0.282456 0.282456| 163.101786 163.101786|
| 41| 163.416417 163.416417| -1.113913 -1.113913| 0.282456 0.282456| 163.101786 163.101786|
| 42| 164.716672 164.716672| -1.154079 -1.154079| 0.941310 0.941310| 163.630326 163.630326|
| 43| 164.716672 164.716672| -1.154079 -1.154079| 0.941310 0.941310| 163.630326 163.630326|
| 44| 165.553641 165.553641| -1.193840 -1.193840| 0.939014 0.939014| 164.432609 164.432609|
| 45| 165.553641 165.553641| -1.193840 -1.193840| 0.939014 0.939014| 164.432609 164.432609|
| 46| 166.915439 166.915439| -1.258113 -1.258113| 0.919387 0.919387| 165.758746 165.758746|
| 47| 166.915439 166.915439| -1.258113 -1.258113| 0.919387 0.919387| 165.758746 165.758746|
| 48| 173.930229 173.930229| -3.052840 -3.052840| 0.530931 0.530931| 172.309381 172.309381|
| 49| 173.930229 173.930229| -3.052840 -3.052840| 0.530931 0.530931| 172.309381 172.309381|
| 50| 191.208632 191.208632| 0.576644 0.576644| 0.114684 0.114684| 191.274764 191.274764|
| 51| 219.657659 219.657659| 0.728037 0.728037| 0.062060 0.062060| 219.702840 219.702840|
| 52| 219.657659 219.657659| 0.728037 0.728037| 0.062060 0.062060| 219.702840 219.702840|
| 53| 220.297985 220.297985| -2.613916 -2.613916| 0.824656 0.824656| 218.142404 218.142404|
| 54| 220.297985 220.297985| -2.613916 -2.613916| 0.824656 0.824656| 218.142404 218.142404|
| 55| 222.862914 222.862914| -2.877119 -2.877119| 0.661149 0.661149| 220.960709 220.960709|
| 56| 222.862914 222.862914| -2.877119 -2.877119| 0.661149 0.661149| 220.960709 220.960709|
| 57| 228.564274 228.564274| -1.517987 -1.517987| 0.656521 0.656521| 227.567684 227.567684|
| 58| 230.404111 230.404111| -0.947911 -0.947911| 0.055467 0.055467| 230.351534 230.351534|
| 59| 230.404111 230.404111| -0.947911 -0.947911| 0.055467 0.055467| 230.351534 230.351534|
| 60| 249.867677 249.867677| -0.236299 -0.236299| 0.106824 0.106824| 249.842435 249.842435|
| 61| 262.250542 262.250542| -3.323447 -3.323447| 0.740136 0.740136| 259.790739 259.790739|
| 62| 264.081191 264.081191| -2.077013 -2.077013| 0.586963 0.586963| 262.862062 262.862062|
| 63| 264.081191 264.081191| -2.077013 -2.077013| 0.586963 0.586963| 262.862062 262.862062|
| 64| 265.041288 265.041288| -2.621144 -2.621144| 0.645305 0.645305| 263.349851 263.349851|
| 65| 265.516662 265.516662| -2.188864 -2.188864| 0.839901 0.839901| 263.678232 263.678232|
| 66| 265.516662 265.516662| -2.188864 -2.188864| 0.839901 0.839901| 263.678232 263.678232|
| 67| 271.369929 271.369929| -2.923418 -2.923418| 0.443454 0.443454| 270.073526 270.073526|
| 68| 272.098151 272.098151| -2.974204 -2.974204| 0.640022 0.640022| 270.194596 270.194596|
| 69| 618.217925 618.217925| -1.093598 -1.093598| 0.965058 0.965058| 617.162539 617.162539|
| 70| 630.977448 630.977448| -2.634808 -2.634808| 0.721425 0.721425| 629.076632 629.076632|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.389954 eV
UG0W0 LUMO energy: 0.820825 eV
UG0W0 HOMO-LUMO gap : 14.210779 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.043286 au
RPA@UG0W0 correlation energy: -0.033436 au
GM@UG0W0 total energy : -1.072675 au
GM@UG0W0 correlation energy: -0.062825 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.243517 | 6.626447 |
| 2 | 0.291344 | 7.927887 |
| 3 | 0.460227 | 12.523424 |
| 4 | 0.489158 | 13.310661 |
| 5 | 0.555748 | 15.122687 |
| 6 | 0.555748 | 15.122687 |
| 7 | 0.565234 | 15.380798 |
| 8 | 0.581499 | 15.823405 |
| 9 | 0.614609 | 16.724365 |
| 10 | 0.614609 | 16.724365 |
| 11 | 0.677876 | 18.445954 |
| 12 | 0.719687 | 19.583689 |
| 13 | 0.796521 | 21.674452 |
| 14 | 0.796521 | 21.674452 |
| 15 | 0.815919 | 22.202294 |
| 16 | 0.815919 | 22.202294 |
| 17 | 1.058278 | 28.797224 |
| 18 | 1.076440 | 29.291414 |
| 19 | 1.276447 | 34.733899 |
| 20 | 1.290827 | 35.125180 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
2 0.000000 0.000000 1.294255 1.675097 0.325353
3 0.000000 0.000000 0.382737 0.146487 0.044945
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 -0.198184 0.039277 0.015226
9 -0.298547 1.299817 -0.000000 1.778654 0.728785
10 1.299817 0.298547 -0.000000 1.778654 0.728785
11 -0.000000 0.000000 -0.702422 0.493396 0.222974
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.155068 0.140425 0.000000 0.043765 0.023240
14 -0.140425 -0.155068 0.000000 0.043765 0.023240
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 -0.185620 0.034455 0.024726
19 0.000000 -0.000000 0.061458 0.003777 0.003214
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.626447 eV f = 0.0000 <S**2> = 0.4508
-------------------------------------------------------------
1A -> 2A = 0.690383
1A -> 4A = 0.146744
1B -> 2B = 0.690383
1B -> 4B = -0.146744
-------------------------------------------------------------
Excitation n. 2: 7.927887 eV f = 0.3254 <S**2> = 0.1081
-------------------------------------------------------------
1A -> 2A = -0.693654
1B -> 2B = 0.693654
-------------------------------------------------------------
Excitation n. 3: 12.523424 eV f = 0.0449 <S**2> = 1.3133
-------------------------------------------------------------
1A -> 2A = 0.109940
1A -> 3A = 0.689423
1B -> 2B = -0.109940
1B -> 3B = 0.689423
-------------------------------------------------------------
Excitation n. 4: 13.310661 eV f = 0.0000 <S**2> = 0.9667
-------------------------------------------------------------
1A -> 3A = -0.692792
1A -> 4A = -0.125345
1B -> 3B = 0.692792
1B -> 4B = 0.125345
-------------------------------------------------------------
Excitation n. 5: 15.122687 eV f = 0.0000 <S**2> = 1.3746
-------------------------------------------------------------
1A -> 5A = -0.635611
1A -> 6A = -0.293400
1B -> 5B = -0.453352
1B -> 6B = 0.533438
-------------------------------------------------------------
Excitation n. 6: 15.122687 eV f = 0.0000 <S**2> = 1.3746
-------------------------------------------------------------
1A -> 5A = -0.293400
1A -> 6A = 0.635611
1B -> 5B = -0.533438
1B -> 6B = -0.453352
-------------------------------------------------------------
Excitation n. 7: 15.380798 eV f = 0.0000 <S**2> = 0.9925
-------------------------------------------------------------
1A -> 2A = -0.141239
1A -> 3A = -0.134933
1A -> 4A = 0.677895
1B -> 2B = -0.141239
1B -> 3B = 0.134933
1B -> 4B = -0.677895
-------------------------------------------------------------
Excitation n. 8: 15.823405 eV f = 0.0152 <S**2> = 0.6354
-------------------------------------------------------------
1A -> 4A = 0.692930
1B -> 4B = 0.692930
-------------------------------------------------------------
Excitation n. 9: 16.724365 eV f = 0.7288 <S**2> = 0.6575
-------------------------------------------------------------
1A -> 5A = -0.688604
1A -> 8A = -0.135472
1B -> 5B = 0.590041
1B -> 6B = -0.364498
1B -> 8B = 0.108344
-------------------------------------------------------------
Excitation n. 10: 16.724365 eV f = 0.7288 <S**2> = 0.6575
-------------------------------------------------------------
1A -> 6A = 0.688604
1A -> 9A = 0.135472
1B -> 5B = 0.364498
1B -> 6B = 0.590041
1B -> 9B = -0.108344
-------------------------------------------------------------
Excitation n. 11: 18.445954 eV f = 0.2230 <S**2> = 1.3751
-------------------------------------------------------------
1A -> 7A = -0.693962
1B -> 7B = -0.693962
-------------------------------------------------------------
Excitation n. 12: 19.583689 eV f = 0.0000 <S**2> = 0.5740
-------------------------------------------------------------
1A -> 7A = 0.701026
1B -> 7B = -0.701026
-------------------------------------------------------------
Excitation n. 13: 21.674452 eV f = 0.0232 <S**2> = 1.3413
-------------------------------------------------------------
1A -> 5A = 0.102505
1A -> 8A = -0.500627
1A -> 9A = -0.479164
1B -> 6B = 0.126093
1B -> 8B = 0.692101
-------------------------------------------------------------
Excitation n. 14: 21.674452 eV f = 0.0232 <S**2> = 1.3413
-------------------------------------------------------------
1A -> 6A = 0.102505
1A -> 8A = 0.479164
1A -> 9A = -0.500627
1B -> 5B = 0.126093
1B -> 9B = 0.692101
-------------------------------------------------------------
Excitation n. 15: 22.202294 eV f = 0.0000 <S**2> = 0.6261
-------------------------------------------------------------
1A -> 8A = -0.346928
1A -> 9A = -0.608267
1B -> 8B = -0.680425
1B -> 9B = -0.165438
-------------------------------------------------------------
Excitation n. 16: 22.202294 eV f = 0.0000 <S**2> = 0.6261
-------------------------------------------------------------
1A -> 8A = 0.608267
1A -> 9A = -0.346928
1B -> 8B = 0.165438
1B -> 9B = -0.680425
-------------------------------------------------------------
Excitation n. 17: 28.797224 eV f = 0.0000 <S**2> = 1.4124
-------------------------------------------------------------
1A -> 10A = 0.698551
1B -> 10B = 0.698551
-------------------------------------------------------------
Excitation n. 18: 29.291414 eV f = 0.0247 <S**2> = 0.5890
-------------------------------------------------------------
1A -> 10A = 0.700152
1B -> 10B = -0.700152
-------------------------------------------------------------
Excitation n. 19: 34.733899 eV f = 0.0032 <S**2> = 1.1800
-------------------------------------------------------------
1A -> 11A = 0.703462
1B -> 11B = 0.703462
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Excitation n. 20: 35.125180 eV f = 0.0000 <S**2> = 0.9577
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1A -> 11A = -0.692170
1A -> 12A = -0.133821
1B -> 11B = 0.692170
1B -> 12B = -0.133821
Thomas-Reiche-Kuhn sum rule = 2.140488
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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 = -1.0098495107
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Total CPU time for G0W0 = 0.547 seconds
Total CPU time for QuAcK = 20.514 seconds
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