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sfBSE/output/H2/BSE/h2_bse_39.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000147 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.609060 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 4.5353427011
------------------
Nuclear repulsion energy = 0.2204905044
------------------
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 = 1.180 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8622026545 | -0.4381311779 | 1.000000 |
| 2 | -0.8994244806 | -0.4202666992 | 0.049651 |
| 3 | -0.9338199302 | -0.4603523433 | 0.063962 |
| 4 | -0.9727437277 | -0.5251595491 | 0.053497 |
| 5 | -0.9931608377 | -0.5740160089 | 0.030380 |
| 6 | -0.9992508169 | -0.5995285021 | 0.014298 |
| 7 | -1.0006460449 | -0.6114321859 | 0.006309 |
| 8 | -1.0009353213 | -0.6168504801 | 0.002738 |
| 9 | -1.0009931929 | -0.6192990179 | 0.001186 |
| 10 | -1.0010046255 | -0.6204004882 | 0.000518 |
| 11 | -1.0010068742 | -0.6208941475 | 0.000228 |
| 12 | -1.0010073160 | -0.6211147468 | 0.000100 |
| 13 | -1.0010074027 | -0.6212131050 | 0.000044 |
| 14 | -1.0010074197 | -0.6212568873 | 0.000020 |
| 15 | -1.0010074231 | -0.6212763527 | 0.000009 |
| 16 | -1.0010074237 | -0.6212849992 | 0.000004 |
| 17 | -1.0010074239 | -0.6212888375 | 0.000002 |
| 18 | -1.0010074239 | -0.6212905407 | 0.000001 |
| 19 | -1.0010074239 | -0.6212912961 | 0.000000 |
| 20 | -1.0010074239 | -0.6212916311 | 0.000000 |
| 21 | -1.0010074239 | -0.6212917796 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4437465619 au
One-electron a energy: -0.7218732809 au
One-electron b energy: -0.7218732809 au
Kinetic energy: 0.9919636298 au
Kinetic a energy: 0.4959818149 au
Kinetic b energy: 0.4959818149 au
Potential energy: -2.4357101917 au
Potential a energy: -1.2178550959 au
Potential b energy: -1.2178550959 au
-------------------------------------------------
Two-electron energy: 0.2222486336 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2222486336 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8435404132 au
Hartree aa energy: 0.3106458898 au
Hartree ab energy: 0.2222486336 au
Hartree bb energy: 0.3106458898 au
Exchange energy: -0.6212917796 au
Exchange a energy: -0.3106458898 au
Exchange b energy: -0.3106458898 au
-------------------------------------------------
Electronic energy: -1.2214979283 au
Nuclear repulsion: 0.2204905044 au
UHF energy: -1.0010074239 au
-------------------------------------------------
UHF HOMO a energy: -13.595479 eV
UHF LUMO a energy: 1.433281 eV
UHF HOMOa-LUMOa gap: 15.028760 eV
-------------------------------------------------
UHF HOMO b energy: -13.595479 eV
UHF LUMO b energy: 1.433281 eV
UHF HOMOb-LUMOb gap : 15.028760 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.208864
<S**2> (exact) : 0.000000
<S**2> : 0.969770
-------------------------------------------------
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 -0.03951253 0.73661027 -0.02307857 0.00104422 0.00000000
2 0.00365093 0.02139142 0.01221696 0.37468084 0.00000000
3 0.01235763 -0.77699463 -0.09090630 -3.07828481 0.00000000
4 0.00577361 0.91345193 -0.31350582 2.03374317 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.22464104
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29362158
7 -0.00031169 0.00284006 -0.05052873 -0.07076663 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.81850674
9 0.00000000 0.00000000 0.00000000 0.00000000 1.06984563
10 -0.00059534 -0.01113498 0.19051218 0.25488641 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.41933919
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.54810569
13 -0.00319909 0.00303339 -0.13479196 -0.15367532 0.00000000
14 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183348
17 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00239648
19 -0.00013247 0.00844582 0.00325156 0.02479710 0.00000000
20 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00933743
23 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220467
25 -0.00134514 0.07838259 -0.00076250 0.33085790 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.32822952
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.19186311
28 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.14678870
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.14760257
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.42901896
33 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.19292689
35 -0.00015225 0.00439852 -0.07474594 -0.10258014 0.00000000
36 -1.00670469 -0.14543819 0.09886275 0.06638727 0.00000000
37 0.00559196 0.00079099 0.25705145 -0.00859937 0.00000000
38 0.00610475 -0.04801120 -2.68870007 0.11295626 0.00000000
39 0.00213712 -0.11182319 2.17006594 -0.45141397 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.38830014
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.50753547
42 0.00062567 -0.00492889 0.04454982 0.09350139 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.40208912
44 0.00000000 0.00000000 0.00000000 0.00000000 1.83262867
45 -0.00226008 0.01045189 -0.15691945 -0.34361290 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.78779686
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.02970566
48 0.00183833 -0.01603245 0.11081230 0.24305351 0.00000000
49 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00094923
52 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00124071
54 -0.00065883 0.00094294 0.02351715 0.00208730 0.00000000
55 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00506097
58 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00661504
60 -0.00098497 0.00283269 0.28124230 -0.02510252 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.56523819
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.33040404
63 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25278220
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25323681
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.73880589
68 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.33099825
70 0.00089681 -0.00601748 0.06401634 0.13676606 0.00000000
6 7 8 9 10
1 0.00000000 0.13617244 0.00000000 0.00000000 -0.17984013
2 0.00000000 -0.07445208 0.00000000 0.00000000 -0.07234410
3 0.00000000 0.52342132 0.00000000 0.00000000 0.66799904
4 0.00000000 -0.24461079 0.00000000 0.00000000 -0.72456923
5 0.29362158 0.00000000 0.38380248 0.58064698 0.00000000
6 0.22464104 0.00000000 -0.58064698 0.38380248 0.00000000
7 0.00000000 -0.36252200 0.00000000 0.00000000 -0.67796803
8 -1.06984563 0.00000000 -1.39760621 -2.11441009 0.00000000
9 -0.81850674 0.00000000 2.11441009 -1.39760621 0.00000000
10 0.00000000 1.31391415 0.00000000 0.00000000 2.47683871
11 0.54810569 0.00000000 0.76374442 1.15545344 0.00000000
12 0.41933919 0.00000000 -1.15545344 0.76374442 0.00000000
13 0.00000000 -0.75546689 0.00000000 0.00000000 -1.51312907
14 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00239648 0.00000000 0.00113197 0.00171253 0.00000000
17 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
18 -0.00183348 0.00000000 -0.00171253 0.00113197 0.00000000
19 0.00000000 -0.00552989 0.00000000 0.00000000 -0.00962998
20 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01220467 0.00000000 -0.00578479 -0.00875170 0.00000000
23 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
24 0.00933743 0.00000000 0.00875170 -0.00578479 0.00000000
25 0.00000000 -0.05950839 0.00000000 0.00000000 -0.02929717
26 0.42901896 0.00000000 0.55932124 0.84618576 0.00000000
27 0.14678870 0.00000000 -0.37842578 0.25013606 0.00000000
28 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
29 0.19186311 0.00000000 0.25013606 0.37842578 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.19292689 0.00000000 0.24967925 0.37773467 0.00000000
32 0.32822952 0.00000000 -0.84618576 0.55932124 0.00000000
33 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
34 0.14760257 0.00000000 -0.37773467 0.24967925 0.00000000
35 0.00000000 -0.52848540 0.00000000 0.00000000 -0.97776386
36 0.00000000 0.07839910 0.00000000 0.00000000 0.26467259
37 0.00000000 -0.01812209 0.00000000 0.00000000 0.10687444
38 0.00000000 0.21207503 0.00000000 0.00000000 -0.84256062
39 0.00000000 -0.14952832 0.00000000 0.00000000 0.74458551
40 0.50753547 0.00000000 -0.18678778 -0.28258745 0.00000000
41 0.38830014 0.00000000 0.28258745 -0.18678778 0.00000000
42 0.00000000 0.43505766 0.00000000 0.00000000 -0.55589267
43 -1.83262867 0.00000000 0.67293116 1.01806390 0.00000000
44 -1.40208912 0.00000000 -1.01806390 0.67293116 0.00000000
45 0.00000000 -1.56033693 0.00000000 0.00000000 2.01434271
46 1.02970566 0.00000000 -0.40989195 -0.62011721 0.00000000
47 0.78779686 0.00000000 0.62011721 -0.40989195 0.00000000
48 0.00000000 0.97194306 0.00000000 0.00000000 -1.30896499
49 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00124071 0.00000000 0.00218663 0.00330811 0.00000000
52 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
53 0.00094923 0.00000000 -0.00330811 0.00218663 0.00000000
54 0.00000000 -0.00430077 0.00000000 0.00000000 0.01181733
55 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00661504 0.00000000 -0.01157435 -0.01751059 0.00000000
58 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
59 -0.00506097 0.00000000 0.01751059 -0.01157435 0.00000000
60 0.00000000 -0.01813912 0.00000000 0.00000000 0.04286941
61 0.73880589 0.00000000 -0.27101432 -0.41001207 0.00000000
62 0.25278220 0.00000000 0.18336297 -0.12120129 0.00000000
63 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
64 0.33040404 0.00000000 -0.12120129 -0.18336297 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.33099825 0.00000000 -0.12025596 -0.18193280 0.00000000
67 0.56523819 0.00000000 0.41001207 -0.27101432 0.00000000
68 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
69 0.25323681 0.00000000 0.18193280 -0.12025596 0.00000000
70 0.00000000 0.63082516 0.00000000 0.00000000 -0.79790136
11 12 13 14 15
1 1.05447162 -2.74090792 0.00000000 0.00000000 -0.14384975
2 0.40862400 -1.24221409 0.00000000 0.00000000 -0.10326048
3 -2.17558355 6.28749128 0.00000000 0.00000000 0.31947332
4 0.04786908 -0.64006698 0.00000000 0.00000000 -0.34414090
5 0.00000000 0.00000000 0.12544907 0.72239821 0.00000000
6 0.00000000 0.00000000 0.72239821 -0.12544907 0.00000000
7 0.20168329 0.08774412 0.00000000 0.00000000 -1.01731795
8 0.00000000 0.00000000 -0.47352037 -2.72676611 0.00000000
9 0.00000000 0.00000000 -2.72676611 0.47352037 0.00000000
10 -0.73499997 -0.32441207 0.00000000 0.00000000 3.85931647
11 0.00000000 0.00000000 0.07496978 0.43171334 0.00000000
12 0.00000000 0.00000000 0.43171334 -0.07496978 0.00000000
13 0.26050088 0.11618487 0.00000000 0.00000000 -0.98067718
14 0.01599762 -0.05880956 0.00000000 0.00000000 0.00883723
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00506379 -0.02915984 0.00000000
17 0.01599762 -0.05880956 0.00000000 0.00000000 0.00883723
18 0.00000000 0.00000000 -0.02915984 0.00506379 0.00000000
19 0.03229608 -0.05231173 0.00000000 0.00000000 -0.01982150
20 0.35545644 -0.92684520 0.00000000 0.00000000 -0.07959376
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.03288059 0.18934281 0.00000000
23 0.35545644 -0.92684520 0.00000000 0.00000000 -0.07959376
24 0.00000000 0.00000000 0.18934281 -0.03288059 0.00000000
25 0.25119475 -0.97688227 0.00000000 0.00000000 0.17859734
26 0.00000000 0.00000000 0.18552869 1.06836656 0.00000000
27 0.00000000 0.00000000 0.47778805 -0.08297095 0.00000000
28 0.13331723 0.05628207 0.00000000 0.00000000 -0.65884718
29 0.00000000 0.00000000 0.08297095 0.47778805 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.08377092 0.48239466 0.00000000
32 0.00000000 0.00000000 1.06836656 -0.18552869 0.00000000
33 0.13331723 0.05628207 0.00000000 0.00000000 -0.65884718
34 0.00000000 0.00000000 0.48239466 -0.08377092 0.00000000
35 0.29423215 0.12563394 0.00000000 0.00000000 -1.48122592
36 2.62693667 1.09295848 0.00000000 0.00000000 0.09121494
37 1.20994556 0.56260969 0.00000000 0.00000000 0.09171729
38 -6.15426987 -2.75577034 0.00000000 0.00000000 -0.32727823
39 0.61884335 0.43627059 0.00000000 0.00000000 0.34857729
40 0.00000000 0.00000000 0.34733137 2.00010697 0.00000000
41 0.00000000 0.00000000 2.00010697 -0.34733137 0.00000000
42 -0.06503465 0.21053569 0.00000000 0.00000000 -1.97831343
43 0.00000000 0.00000000 -1.31875134 -7.59402694 0.00000000
44 0.00000000 0.00000000 -7.59402694 1.31875134 0.00000000
45 0.23509857 -0.77176712 0.00000000 0.00000000 7.53602791
46 0.00000000 0.00000000 0.24702819 1.42251134 0.00000000
47 0.00000000 0.00000000 1.42251134 -0.24702819 0.00000000
48 -0.05755463 0.25027534 0.00000000 0.00000000 -1.67484647
49 0.05160576 0.02896901 0.00000000 0.00000000 -0.01677928
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00245956 0.01416338 0.00000000
52 0.05160576 0.02896901 0.00000000 0.00000000 -0.01677928
53 0.00000000 0.00000000 0.01416338 -0.00245956 0.00000000
54 0.05767890 0.00920858 0.00000000 0.00000000 0.03422910
55 0.89061428 0.35677858 0.00000000 0.00000000 0.13448589
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.01635361 -0.09417223 0.00000000
58 0.89061428 0.35677858 0.00000000 0.00000000 0.13448589
59 0.00000000 0.00000000 -0.09417223 0.01635361 0.00000000
60 0.85525657 0.49341594 0.00000000 0.00000000 -0.25286904
61 0.00000000 0.00000000 0.51338113 2.95630422 0.00000000
62 0.00000000 0.00000000 1.32209944 -0.22959102 0.00000000
63 -0.04442238 0.13855205 0.00000000 0.00000000 -1.29765820
64 0.00000000 0.00000000 0.22959102 1.32209944 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.22994030 1.32411078 0.00000000
67 0.00000000 0.00000000 2.95630422 -0.51338113 0.00000000
68 -0.04442238 0.13855205 0.00000000 0.00000000 -1.29765820
69 0.00000000 0.00000000 1.32411078 -0.22994030 0.00000000
70 -0.09702111 0.30594454 0.00000000 0.00000000 -2.90444945
16 17 18 19 20
1 0.00000000 0.00000000 -0.25014269 -0.18942397 0.00000000
2 0.00000000 0.00000000 -0.15471145 -0.08444085 0.00000000
3 0.00000000 0.00000000 0.77883829 0.32839423 0.00000000
4 0.00000000 0.00000000 -0.14966883 0.01881684 0.00000000
5 0.38013794 1.99625660 0.00000000 0.00000000 -0.56344860
6 -1.99625660 0.38013794 0.00000000 0.00000000 0.26891990
7 0.00000000 0.00000000 -1.31046837 1.53044013 0.00000000
8 -1.43580622 -7.53999360 0.00000000 0.00000000 2.14257866
9 7.53999360 -1.43580622 0.00000000 0.00000000 -1.02259912
10 0.00000000 0.00000000 4.99648321 -5.76933439 0.00000000
11 0.26820988 1.40847754 0.00000000 0.00000000 -0.44173583
12 -1.40847754 0.26820988 0.00000000 0.00000000 0.21082945
13 0.00000000 0.00000000 -0.89300585 1.13251209 0.00000000
14 0.00000000 0.00000000 -0.03588787 -0.05076293 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00135021 0.00709049 0.00000000 0.00000000 -0.08264219
17 0.00000000 0.00000000 -0.03588787 -0.05076293 0.00000000
18 -0.00709049 0.00135021 0.00000000 0.00000000 0.03944305
19 0.00000000 0.00000000 0.05318850 0.09092032 0.00000000
20 0.00000000 0.00000000 0.10124918 0.28478263 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00953574 -0.05007598 0.00000000 0.00000000 0.57174042
23 0.00000000 0.00000000 0.10124918 0.28478263 0.00000000
24 0.05007598 -0.00953574 0.00000000 0.00000000 -0.27287738
25 0.00000000 0.00000000 -0.51786662 -0.64997481 0.00000000
26 0.56116603 2.94690760 0.00000000 0.00000000 -0.82915063
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26 -2.65234248 4.20247699 0.00000000 0.00000000 0.00000000
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31 -1.18827317 1.88274730 0.00000000 0.00000000 0.00000000
32 4.20247699 2.65234248 0.00000000 0.00000000 0.00000000
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34 1.88274730 1.18827317 0.00000000 0.00000000 0.00000000
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43 -1.19001037 1.88549979 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -6.02598914 -0.38605175 0.10920578
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47 -0.16453623 -0.10384505 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.59063451 0.02137032 0.03567316
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51 0.01414673 -0.02241463 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.02365088 3.59178316 3.44602152
53 -0.02241463 -0.01414673 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.06568226 3.57289411 3.48791834
55 0.00000000 0.00000000 -0.07390211 3.33737347 3.31065398
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01386877 0.02197422 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.07390211 3.33737347 3.31065398
59 0.02197422 0.01386877 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.14196479 3.40372214 3.20829461
61 0.65307720 -1.03476150 0.00000000 0.00000000 0.00000000
62 -0.46275941 -0.29206500 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.46725819 0.08480779 -0.03487469
64 0.29206500 -0.46275941 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.29819445 -0.47247115 0.00000000 0.00000000 0.00000000
67 -1.03476150 -0.65307720 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.46725819 0.08480779 -0.03487469
69 -0.47247115 -0.29819445 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.30413844 0.16333869 -0.03904688
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00670469 0.14543819 -0.09886275 0.06638727 0.00000000
2 -0.00559196 -0.00079099 -0.25705145 -0.00859937 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.34558224
7 0.00062567 -0.00492889 0.04454982 -0.09350139 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.94094639
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14 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00131404
17 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084480
19 0.00065883 -0.00094294 -0.02351715 0.00208730 0.00000000
20 0.00054415 -0.00508435 -0.28115769 -0.00111337 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.22497298
28 0.00037357 -0.00255512 0.02883322 -0.06115794 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.50305488
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55 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.01292603
58 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
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60 0.00134514 -0.07838259 0.00076250 0.33085790 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.45437618
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13064010
63 -0.00002292 0.00192229 -0.03361225 0.04618762 0.00000000
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70 -0.00015225 0.00439852 -0.07474594 0.10258014 0.00000000
6 7 8 9 10
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5 -0.34558224 0.00000000 0.07477329 0.33038507 0.00000000
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8 1.24784169 0.00000000 -0.26938206 -1.19026205 0.00000000
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31 -0.22537758 0.00000000 0.04813984 0.21270542 0.00000000
32 -0.78247310 0.00000000 -0.47936265 0.10849014 0.00000000
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41 -0.31097611 0.00000000 0.67885922 -0.15364053 0.00000000
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43 0.72846070 0.00000000 0.55947780 2.47204728 0.00000000
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45 0.00000000 -1.31391415 0.00000000 0.00000000 2.47683871
46 -0.37320661 0.00000000 -0.30573565 -1.35089004 0.00000000
47 -0.58050154 0.00000000 1.35089004 -0.30573565 0.00000000
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52 0.00000000 -0.00259540 0.00000000 0.00000000 0.00332960
53 -0.00253813 0.00000000 -0.00200219 0.00045314 0.00000000
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55 0.00000000 -0.06149605 0.00000000 0.00000000 0.07630938
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62 -0.20320320 0.00000000 0.44243376 -0.10013234 0.00000000
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67 -0.45437618 0.00000000 0.98931197 -0.22390271 0.00000000
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69 -0.20432986 0.00000000 0.44162576 -0.09994947 0.00000000
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11 12 13 14 15
1 2.62693667 1.09295848 0.00000000 0.00000000 -0.09121494
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3 -6.15426987 -2.75577034 0.00000000 0.00000000 0.32727823
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63 -0.13331723 -0.05628207 0.00000000 0.00000000 -0.65884718
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16 17 18 19 20
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.13763618 1.91376969 0.00000000 0.00000000 0.00000000
67 -4.27172202 -2.53931575 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874
69 -1.91376969 -1.13763618 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.38052388 0.16473384 -0.03230993
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49962463
2 0.05267211
3 0.25285711
4 0.35352351
5 0.45528997
6 0.45528997
7 0.45678684
8 0.57267300
9 0.57267300
10 0.77010173
11 1.11357378
12 1.23718270
13 1.81069059
14 1.81069059
15 1.88187193
16 1.89299038
17 1.89299038
18 1.97456243
19 1.99344626
20 2.05070223
21 2.05070223
22 2.06722769
23 2.06722769
24 2.11293255
25 2.11293255
26 2.17907633
27 2.17907633
28 2.55784211
29 3.09063141
30 3.16234462
31 4.43149703
32 4.43149703
33 4.49376782
34 4.49376782
35 4.49521995
36 4.62311725
37 6.05438775
38 6.05438775
39 6.05439885
40 6.05439885
41 6.05675728
42 6.05675728
43 6.06517895
44 6.08576201
45 6.08576201
46 6.08581040
47 6.08581040
48 6.08868759
49 6.08868759
50 6.12139804
51 8.06287243
52 8.10228545
53 8.10228545
54 8.11962588
55 8.11962588
56 8.16396173
57 8.16396173
58 8.19528283
59 8.19528283
60 8.43592871
61 9.65395341
62 9.69219187
63 9.70149501
64 9.70149501
65 9.73221838
66 9.74899804
67 9.74899804
68 9.84328307
69 22.45605608
70 22.74195859
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49962463
2 0.05267211
3 0.25285711
4 0.35352351
5 0.45528997
6 0.45528997
7 0.45678684
8 0.57267300
9 0.57267300
10 0.77010173
11 1.11357378
12 1.23718270
13 1.81069059
14 1.81069059
15 1.88187193
16 1.89299038
17 1.89299038
18 1.97456243
19 1.99344626
20 2.05070223
21 2.05070223
22 2.06722769
23 2.06722769
24 2.11293255
25 2.11293255
26 2.17907633
27 2.17907633
28 2.55784211
29 3.09063141
30 3.16234462
31 4.43149703
32 4.43149703
33 4.49376782
34 4.49376782
35 4.49521995
36 4.62311725
37 6.05438775
38 6.05438775
39 6.05439885
40 6.05439885
41 6.05675728
42 6.05675728
43 6.06517895
44 6.08576201
45 6.08576201
46 6.08581040
47 6.08581040
48 6.08868759
49 6.08868759
50 6.12139804
51 8.06287243
52 8.10228545
53 8.10228545
54 8.11962588
55 8.11962588
56 8.16396173
57 8.16396173
58 8.19528283
59 8.19528283
60 8.43592871
61 9.65395341
62 9.69219187
63 9.70149501
64 9.70149501
65 9.73221838
66 9.74899804
67 9.74899804
68 9.84328307
69 22.45605608
70 22.74195859
Total CPU time for UHF = 1.842 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.889 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 | 0.557480 | 15.169804 |
| 2 | 0.563851 | 15.343160 |
| 3 | 0.791059 | 21.525810 |
| 4 | 0.798668 | 21.732851 |
| 5 | 0.854786 | 23.259924 |
| 6 | 0.857690 | 23.338931 |
| 7 | 0.985966 | 26.829507 |
| 8 | 0.986298 | 26.838530 |
| 9 | 0.986298 | 26.838530 |
| 10 | 1.008509 | 27.442937 |
| 11 | 1.008509 | 27.442937 |
| 12 | 1.011342 | 27.520013 |
| 13 | 1.092262 | 29.721952 |
| 14 | 1.092262 | 29.721952 |
| 15 | 1.097059 | 29.852501 |
| 16 | 1.097059 | 29.852501 |
| 17 | 1.295214 | 35.244568 |
| 18 | 1.299336 | 35.356728 |
| 19 | 1.668209 | 45.394287 |
| 20 | 1.677147 | 45.637500 |
-------------------------------------------------------------
*** 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| -13.595479 -13.595479| 0.084356 0.084356| 0.959526 0.959526| -13.514537 -13.514537|
| 2| 1.433281 1.433281| -0.840911 -0.840911| 0.978671 0.978671| 0.610306 0.610306|
| 3| 6.880592 6.880592| -0.166572 -0.166572| 0.993344 0.993344| 6.715129 6.715129|
| 4| 9.619865 9.619865| -0.957037 -0.957037| 0.968276 0.968276| 8.693188 8.693188|
| 5| 12.389071 12.389071| -0.387382 -0.387382| 0.986498 0.986498| 12.006920 12.006920|
| 6| 12.389071 12.389071| -0.387382 -0.387382| 0.986498 0.986498| 12.006920 12.006920|
| 7| 12.429803 12.429803| -0.650089 -0.650089| 0.968860 0.968860| 11.799957 11.799957|
| 8| 15.583226 15.583226| -0.609869 -0.609869| 0.975412 0.975412| 14.988352 14.988352|
| 9| 15.583226 15.583226| -0.609869 -0.609869| 0.975412 0.975412| 14.988352 14.988352|
| 10| 20.955536 20.955536| -0.733733 -0.733733| 0.950482 0.950482| 20.258135 20.258135|
| 11| 30.301886 30.301886| -0.743189 -0.743189| 0.356232 0.356232| 30.037138 30.037138|
| 12| 33.665456 33.665456| -1.182848 -1.182848| 0.336821 0.336821| 33.267048 33.267048|
| 13| 49.271401 49.271401| -0.846709 -0.846709| 0.905085 0.905085| 48.505057 48.505057|
| 14| 49.271401 49.271401| -0.846709 -0.846709| 0.905085 0.905085| 48.505057 48.505057|
| 15| 51.208344 51.208344| -0.824597 -0.824597| 0.844730 0.844730| 50.511782 50.511782|
| 16| 51.510892 51.510892| -0.884203 -0.884203| 0.807673 0.807673| 50.796745 50.796745|
| 17| 51.510892 51.510892| -0.884203 -0.884203| 0.807673 0.807673| 50.796745 50.796745|
| 18| 53.730581 53.730581| -0.684897 -0.684897| 0.768692 0.768692| 53.204106 53.204106|
| 19| 54.244436 54.244436| -1.071061 -1.071061| 0.696271 0.696271| 53.498688 53.498688|
| 20| 55.802450 55.802450| -0.524791 -0.524791| 0.906709 0.906709| 55.326617 55.326617|
| 21| 55.802450 55.802450| -0.524791 -0.524791| 0.906709 0.906709| 55.326617 55.326617|
| 22| 56.252131 56.252131| -0.621512 -0.621512| 0.949462 0.949462| 55.662029 55.662029|
| 23| 56.252131 56.252131| -0.621512 -0.621512| 0.949462 0.949462| 55.662029 55.662029|
| 24| 57.495823 57.495823| -0.721719 -0.721719| 0.944728 0.944728| 56.813995 56.813995|
| 25| 57.495823 57.495823| -0.721719 -0.721719| 0.944728 0.944728| 56.813995 56.813995|
| 26| 59.295687 59.295687| -0.883822 -0.883822| 0.850453 0.850453| 58.544038 58.544038|
| 27| 59.295687 59.295687| -0.883822 -0.883822| 0.850453 0.850453| 58.544038 58.544038|
| 28| 69.602429 69.602429| 1.413419 1.413419| 0.124619 0.124619| 69.778568 69.778568|
| 29| 84.100364 84.100364| -0.071312 -0.071312| 0.656665 0.656665| 84.053536 84.053536|
| 30| 86.051780 86.051780| -0.261882 -0.261882| 0.403390 0.403390| 85.946140 85.946140|
| 31| 120.587176 120.587176| -0.633633 -0.633633| 0.794904 0.794904| 120.083499 120.083499|
| 32| 120.587176 120.587176| -0.633633 -0.633633| 0.794904 0.794904| 120.083499 120.083499|
| 33| 122.281651 122.281651| -0.822582 -0.822582| 0.799472 0.799472| 121.624019 121.624019|
| 34| 122.281651 122.281651| -0.822582 -0.822582| 0.799472 0.799472| 121.624019 121.624019|
| 35| 122.321165 122.321165| -0.476023 -0.476023| 0.534898 0.534898| 122.066541 122.066541|
| 36| 125.801428 125.801428| -0.724821 -0.724821| 0.717421 0.717421| 125.281426 125.281426|
| 37| 164.748282 164.748282| -0.862423 -0.862423| 0.953945 0.953945| 163.925579 163.925579|
| 38| 164.748282 164.748282| -0.862423 -0.862423| 0.953945 0.953945| 163.925579 163.925579|
| 39| 164.748584 164.748584| -0.865378 -0.865378| 0.954402 0.954402| 163.922666 163.922666|
| 40| 164.748584 164.748584| -0.865378 -0.865378| 0.954402 0.954402| 163.922666 163.922666|
| 41| 164.812760 164.812760| -0.840460 -0.840460| 0.951123 0.951123| 164.013380 164.013380|
| 42| 164.812760 164.812760| -0.840460 -0.840460| 0.951123 0.951123| 164.013380 164.013380|
| 43| 165.041926 165.041926| -0.798959 -0.798959| 0.951881 0.951881| 164.281412 164.281412|
| 44| 165.602019 165.602019| -0.900581 -0.900581| 0.951891 0.951891| 164.744764 164.744764|
| 45| 165.602019 165.602019| -0.900581 -0.900581| 0.951891 0.951891| 164.744764 164.744764|
| 46| 165.603336 165.603336| -0.903261 -0.903261| 0.952338 0.952338| 164.743127 164.743127|
| 47| 165.603336 165.603336| -0.903261 -0.903261| 0.952338 0.952338| 164.743127 164.743127|
| 48| 165.681628 165.681628| -0.886108 -0.886108| 0.897403 0.897403| 164.886432 164.886432|
| 49| 165.681628 165.681628| -0.886108 -0.886108| 0.897403 0.897403| 164.886432 164.886432|
| 50| 166.571725 166.571725| -0.916525 -0.916525| 0.935791 0.935791| 165.714049 165.714049|
| 51| 219.401934 219.401934| -1.842208 -1.842208| 0.889482 0.889482| 217.763323 217.763323|
| 52| 220.474417 220.474417| -2.107700 -2.107700| 0.744511 0.744511| 218.905211 218.905211|
| 53| 220.474417 220.474417| -2.107700 -2.107700| 0.744511 0.744511| 218.905211 218.905211|
| 54| 220.946274 220.946274| -2.304190 -2.304190| 0.865875 0.865875| 218.951134 218.951134|
| 55| 220.946274 220.946274| -2.304190 -2.304190| 0.865875 0.865875| 218.951134 218.951134|
| 56| 222.152714 222.152714| -2.399793 -2.399793| 0.859187 0.859187| 220.090842 220.090842|
| 57| 222.152714 222.152714| -2.399793 -2.399793| 0.859187 0.859187| 220.090842 220.090842|
| 58| 223.005005 223.005005| -2.454678 -2.454678| 0.832781 0.832781| 220.960797 220.960797|
| 59| 223.005005 223.005005| -2.454678 -2.454678| 0.832781 0.832781| 220.960797 220.960797|
| 60| 229.553313 229.553313| -5.332752 -5.332752| 0.095448 0.095448| 229.044312 229.044312|
| 61| 262.697453 262.697453| -2.604626 -2.604626| 0.612659 0.612659| 261.101705 261.101705|
| 62| 263.737974 263.737974| -2.199269 -2.199269| 0.853368 0.853368| 261.861188 261.861188|
| 63| 263.991126 263.991126| -1.809323 -1.809323| 0.902138 0.902138| 262.358866 262.358866|
| 64| 263.991126 263.991126| -1.809323 -1.809323| 0.902138 0.902138| 262.358866 262.358866|
| 65| 264.827151 264.827151| -2.792197 -2.792197| 0.504477 0.504477| 263.418553 263.418553|
| 66| 265.283749 265.283749| -1.900400 -1.900400| 0.839112 0.839112| 263.689101 263.689101|
| 67| 265.283749 265.283749| -1.900400 -1.900400| 0.839112 0.839112| 263.689101 263.689101|
| 68| 267.849375 267.849375| -2.028257 -2.028257| 0.900516 0.900516| 266.022896 266.022896|
| 69| 611.060411 611.060411| -0.956322 -0.956322| 0.968172 0.968172| 610.134526 610.134526|
| 70| 618.840214 618.840214| -1.377906 -1.377906| 0.926233 0.926233| 617.563951 617.563951|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.514537 eV
UG0W0 LUMO energy: 0.610306 eV
UG0W0 HOMO-LUMO gap : 14.124843 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.030058 au
RPA@UG0W0 correlation energy: -0.029051 au
GM@UG0W0 total energy : -1.056337 au
GM@UG0W0 correlation energy: -0.055329 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.305398 | 8.310303 |
| 2 | 0.313093 | 8.519693 |
| 3 | 0.475928 | 12.950669 |
| 4 | 0.487055 | 13.253430 |
| 5 | 0.588063 | 16.002020 |
| 6 | 0.588063 | 16.002020 |
| 7 | 0.606832 | 16.512743 |
| 8 | 0.611045 | 16.627377 |
| 9 | 0.611045 | 16.627377 |
| 10 | 0.622584 | 16.941381 |
| 11 | 0.629033 | 17.116855 |
| 12 | 0.638821 | 17.383207 |
| 13 | 0.821220 | 22.346533 |
| 14 | 0.821220 | 22.346533 |
| 15 | 0.825365 | 22.459315 |
| 16 | 0.825365 | 22.459315 |
| 17 | 0.970092 | 26.397555 |
| 18 | 0.977512 | 26.599447 |
| 19 | 1.249580 | 34.002798 |
| 20 | 1.253257 | 34.102861 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.854252 0.729746 0.152319
3 -0.000000 -0.000000 0.508860 0.258939 0.082158
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 -0.883605 0.780757 0.315859
8 -1.041107 0.839415 -0.000000 1.788522 0.728578
9 -0.839415 -1.041107 -0.000000 1.788522 0.728578
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
11 -0.000000 -0.000000 -0.360677 0.130088 0.054553
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.068670 -0.056416 -0.000000 0.007898 0.004324
14 0.056416 0.068670 -0.000000 0.007898 0.004324
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 0.262720 0.069022 0.044980
19 -0.000000 0.000000 0.018253 0.000333 0.000278
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.310303 eV f = 0.0000 <S**2> = 0.2025
-------------------------------------------------------------
1A -> 2A = 0.698519
1B -> 2B = 0.698519
-------------------------------------------------------------
Excitation n. 2: 8.519693 eV f = 0.1523 <S**2> = 0.1859
-------------------------------------------------------------
1A -> 2A = -0.697806
1B -> 2B = 0.697806
-------------------------------------------------------------
Excitation n. 3: 12.950669 eV f = 0.0822 <S**2> = 1.0359
-------------------------------------------------------------
1A -> 3A = -0.695539
1A -> 7A = -0.101691
1B -> 3B = 0.695539
1B -> 7B = -0.101691
-------------------------------------------------------------
Excitation n. 4: 13.253430 eV f = 0.0000 <S**2> = 1.0017
-------------------------------------------------------------
1A -> 3A = -0.702951
1B -> 3B = -0.702951
-------------------------------------------------------------
Excitation n. 5: 16.002020 eV f = 0.0000 <S**2> = 1.0770
-------------------------------------------------------------
1A -> 5A = 0.665107
1A -> 6A = 0.153489
1A -> 8A = -0.174975
1B -> 5B = -0.677716
1B -> 8B = 0.144807
1B -> 9B = 0.111762
-------------------------------------------------------------
Excitation n. 6: 16.002020 eV f = 0.0000 <S**2> = 1.0770
-------------------------------------------------------------
1A -> 5A = -0.153489
1A -> 6A = 0.665107
1A -> 9A = -0.174975
1B -> 6B = -0.677716
1B -> 8B = -0.111762
1B -> 9B = 0.144807
-------------------------------------------------------------
Excitation n. 7: 16.512743 eV f = 0.3159 <S**2> = 1.0992
-------------------------------------------------------------
1A -> 2A = 0.104097
1A -> 3A = -0.118450
1A -> 4A = 0.270237
1A -> 7A = 0.624423
1A -> 10A = -0.105259
1B -> 2B = -0.104097
1B -> 3B = 0.118450
1B -> 4B = 0.270237
1B -> 7B = 0.624423
1B -> 10B = 0.105259
-------------------------------------------------------------
Excitation n. 8: 16.627377 eV f = 0.7286 <S**2> = 0.9371
-------------------------------------------------------------
1A -> 5A = 0.654646
1A -> 6A = 0.159625
1A -> 8A = -0.203060
1B -> 5B = 0.669959
1B -> 8B = -0.167076
1B -> 9B = -0.132277
-------------------------------------------------------------
Excitation n. 9: 16.627377 eV f = 0.7286 <S**2> = 0.9371
-------------------------------------------------------------
1A -> 5A = -0.159625
1A -> 6A = 0.654646
1A -> 9A = -0.203060
1B -> 6B = 0.669959
1B -> 8B = 0.132277
1B -> 9B = -0.167076
-------------------------------------------------------------
Excitation n. 10: 16.941381 eV f = 0.0000 <S**2> = 0.9263
-------------------------------------------------------------
1A -> 4A = -0.669454
1A -> 7A = -0.206849
1B -> 4B = 0.669454
1B -> 7B = 0.206849
-------------------------------------------------------------
Excitation n. 11: 17.116855 eV f = 0.0546 <S**2> = 0.8421
-------------------------------------------------------------
1A -> 4A = -0.647322
1A -> 7A = 0.273041
1B -> 4B = -0.647322
1B -> 7B = 0.273041
-------------------------------------------------------------
Excitation n. 12: 17.383207 eV f = 0.0000 <S**2> = 0.7943
-------------------------------------------------------------
1A -> 4A = -0.211258
1A -> 7A = 0.658414
1A -> 10A = -0.132012
1B -> 4B = 0.211258
1B -> 7B = -0.658414
1B -> 10B = -0.132012
-------------------------------------------------------------
Excitation n. 13: 22.346533 eV f = 0.0043 <S**2> = 1.0623
-------------------------------------------------------------
1A -> 5A = 0.208001
1A -> 8A = 0.643887
1A -> 9A = 0.198463
1B -> 5B = 0.212180
1B -> 8B = 0.532083
1B -> 9B = 0.413359
-------------------------------------------------------------
Excitation n. 14: 22.346533 eV f = 0.0043 <S**2> = 1.0623
-------------------------------------------------------------
1A -> 6A = 0.208001
1A -> 8A = -0.198463
1A -> 9A = 0.643887
1B -> 6B = 0.212180
1B -> 8B = -0.413359
1B -> 9B = 0.532083
-------------------------------------------------------------
Excitation n. 15: 22.459315 eV f = 0.0000 <S**2> = 0.9234
-------------------------------------------------------------
1A -> 5A = -0.119910
1A -> 6A = 0.138633
1A -> 8A = -0.481160
1A -> 9A = 0.484324
1B -> 6B = -0.171107
1B -> 8B = 0.621353
1B -> 9B = -0.282851
-------------------------------------------------------------
Excitation n. 16: 22.459315 eV f = 0.0000 <S**2> = 0.9234
-------------------------------------------------------------
1A -> 5A = -0.138633
1A -> 6A = -0.119910
1A -> 8A = -0.484324
1A -> 9A = -0.481160
1B -> 5B = 0.171107
1B -> 8B = 0.282851
1B -> 9B = 0.621353
-------------------------------------------------------------
Excitation n. 17: 26.397555 eV f = 0.0000 <S**2> = 1.1419
-------------------------------------------------------------
1A -> 7A = -0.127882
1A -> 10A = -0.690593
1B -> 7B = 0.127882
1B -> 10B = -0.690593
-------------------------------------------------------------
Excitation n. 18: 26.599447 eV f = 0.0450 <S**2> = 0.8540
-------------------------------------------------------------
1A -> 7A = 0.126897
1A -> 10A = 0.691365
1B -> 7B = 0.126897
1B -> 10B = -0.691365
-------------------------------------------------------------
Excitation n. 19: 34.002798 eV f = 0.0003 <S**2> = 1.0561
-------------------------------------------------------------
1A -> 11A = -0.689121
1A -> 12A = -0.141925
1B -> 11B = -0.689121
1B -> 12B = -0.141925
-------------------------------------------------------------
Excitation n. 20: 34.102861 eV f = 0.0000 <S**2> = 0.9550
-------------------------------------------------------------
1A -> 11A = 0.683859
1A -> 12A = 0.166414
1B -> 11B = -0.683859
1B -> 12B = -0.166414
Thomas-Reiche-Kuhn sum rule = 2.115950
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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 = -1.0010074239
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.521 seconds
Total CPU time for QuAcK = 19.434 seconds
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