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sfBSE/output/H2/SF-BSE/h2_sf_bse_54.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.345657 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
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 5.9526372952
------------------
Nuclear repulsion energy = 0.1679927653
------------------
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 = 0.908 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9913881726 | -0.6238446646 | 1.000000 |
| 2 | -0.9985512550 | -0.6259091950 | 0.015924 |
| 3 | -0.9993748093 | -0.6261722491 | 0.006492 |
| 4 | -0.9994875937 | -0.6262473924 | 0.002604 |
| 5 | -0.9995041115 | -0.6262766411 | 0.001036 |
| 6 | -0.9995065921 | -0.6262884960 | 0.000411 |
| 7 | -0.9995069687 | -0.6262932713 | 0.000163 |
| 8 | -0.9995070263 | -0.6262951792 | 0.000064 |
| 9 | -0.9995070352 | -0.6262959373 | 0.000026 |
| 10 | -0.9995070365 | -0.6262962376 | 0.000010 |
| 11 | -0.9995070367 | -0.6262963563 | 0.000004 |
| 12 | -0.9995070368 | -0.6262964032 | 0.000002 |
| 13 | -0.9995070368 | -0.6262964217 | 0.000001 |
| 14 | -0.9995070368 | -0.6262964290 | 0.000000 |
| 15 | -0.9995070368 | -0.6262964318 | 0.000000 |
| 16 | -0.9995070368 | -0.6262964330 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3348842059 au
One-electron a energy: -1.3348842059 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0031189132 au
Kinetic a energy: 1.0031189132 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3380031192 au
Potential a energy: -2.3380031192 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1673844039 au
Two-electron aa energy: 0.1673844039 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7936808368 au
Hartree aa energy: 0.7936808368 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6262964330 au
Exchange a energy: -0.6262964330 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1674998021 au
Nuclear repulsion: 0.1679927653 au
UHF energy: -0.9995070368 au
-------------------------------------------------
UHF HOMO a energy: -13.333555 eV
UHF LUMO a energy: 6.366333 eV
UHF HOMOa-LUMOa gap: 19.699889 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.782891 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
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 0.70316043 -0.72751409 -0.00595391 -0.07966773 -0.13661752
2 -0.00368508 0.00320831 -0.15033184 -0.18813660 -0.05575319
3 -0.00567851 0.00462578 1.70999047 1.93790837 0.56628870
4 -0.00644753 -0.00285846 -1.25668138 -1.61569573 -0.28058965
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00049069 0.00030161 -0.01219611 0.03633969 0.54559907
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00131019 -0.00058285 0.04009442 -0.12610229 -1.97463783
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00153028 0.00150086 -0.04619634 0.09500402 1.05178212
14 0.00051315 -0.00049571 -0.01600881 -0.01742587 -0.00451243
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00051315 -0.00049571 -0.01600881 -0.01742587 -0.00451243
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00046687 -0.00052876 -0.01733275 -0.01569639 -0.00966429
20 0.00043668 -0.00082022 -0.18501067 -0.19871807 -0.07860884
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00043668 -0.00082022 -0.18501067 -0.19871807 -0.07860884
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00078757 -0.00050653 -0.18080224 -0.20421407 -0.05604325
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00026228 0.00013262 -0.00768131 0.02352292 0.35539907
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00026228 0.00013262 -0.00768131 0.02352292 0.35539907
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00065687 0.00036003 -0.01647127 0.05163181 0.79676207
36 0.70316083 0.72751362 -0.00595386 0.07966773 -0.13661754
37 -0.00368509 -0.00320831 -0.15033190 0.18813657 -0.05575313
38 -0.00567851 -0.00462581 1.70999097 -1.93790799 0.56628817
39 -0.00644748 0.00285855 -1.25668180 1.61569544 -0.28058926
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00049071 0.00030158 0.01219609 0.03633979 -0.54559913
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00131025 -0.00058273 -0.04009436 -0.12610267 1.97463805
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00153034 0.00150077 0.04619630 0.09500422 -1.05178227
49 0.00051315 0.00049571 -0.01600881 0.01742587 -0.00451243
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00051315 0.00049571 -0.01600881 0.01742587 -0.00451243
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00046687 0.00052876 -0.01733275 0.01569639 -0.00966429
55 0.00043668 0.00082022 -0.18501072 0.19871803 -0.07860878
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00043668 0.00082022 -0.18501072 0.19871803 -0.07860878
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00078757 0.00050653 -0.18080230 0.20421403 -0.05604319
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00026230 0.00013260 0.00768130 0.02352299 -0.35539911
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00026230 0.00013260 0.00768130 0.02352299 -0.35539911
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00065689 0.00035997 0.01647124 0.05163196 -0.79676216
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03129176
2 0.00000000 0.00000000 0.00000000 0.00000000 0.06312315
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.59433142
4 0.00000000 0.00000000 0.00000000 0.00000000 0.54558780
5 0.02612137 -0.52989217 0.19682334 -0.46263611 0.00000000
6 -0.52989217 -0.02612137 0.46263611 0.19682334 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.44291533
8 -0.09433630 1.91368483 -0.71013423 1.66918079 0.00000000
9 1.91368483 0.09433630 -1.66918079 -0.71013423 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.59185167
11 0.05233746 -1.06170579 0.41276255 -0.97020434 0.00000000
12 -1.06170579 -0.05233746 0.97020434 0.41276255 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.06415636
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00203752
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00003489 0.00070780 0.00026980 -0.00063416 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00203752
18 0.00070780 0.00003489 0.00063416 0.00026980 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00865552
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07005985
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00015131 -0.00306945 -0.00116667 0.00274228 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.07005985
24 -0.00306945 -0.00015131 -0.00274228 -0.00116667 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03880927
26 0.03806163 -0.77210951 0.28603822 -0.67233697 0.00000000
27 -0.34529787 -0.01702168 0.30067823 0.12792018 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28614340
29 0.01702168 -0.34529787 0.12792018 -0.30067823 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.01703385 -0.34554491 0.12782563 -0.30045599 0.00000000
32 -0.77210951 -0.03806163 0.67233697 0.28603822 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28614340
34 -0.34554491 -0.01703385 0.30045599 0.12782563 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.63781594
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03129178
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06312319
38 0.00000000 0.00000000 0.00000000 0.00000000 0.59433166
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.54558788
40 0.02612140 -0.52989281 -0.19682307 0.46263548 0.00000000
41 -0.52989281 -0.02612140 -0.46263548 -0.19682307 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44291522
43 -0.09433642 1.91368712 0.71013325 -1.66917849 0.00000000
44 1.91368712 0.09433642 1.66917849 0.71013325 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.59185127
46 0.05233752 -1.06170713 -0.41276201 0.97020308 0.00000000
47 -1.06170713 -0.05233752 -0.97020308 -0.41276201 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.06415618
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00203752
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00003489 -0.00070780 0.00026980 -0.00063416 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00203752
53 -0.00070780 -0.00003489 0.00063416 0.00026980 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00865552
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07005988
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00015131 0.00306944 -0.00116667 0.00274228 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07005988
59 0.00306944 0.00015131 -0.00274228 -0.00116667 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03880929
61 0.03806167 -0.77211043 -0.28603782 0.67233605 0.00000000
62 -0.34529828 -0.01702170 -0.30067782 -0.12792000 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28614333
64 0.01702170 -0.34529828 -0.12792000 0.30067782 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.01703387 -0.34554532 -0.12782545 0.30045558 0.00000000
67 -0.77211043 -0.03806167 -0.67233605 -0.28603782 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28614333
69 -0.34554532 -0.01703387 -0.30045558 -0.12782545 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.63781578
11 12 13 14 15
1 -2.11626567 -2.00962079 0.03310099 0.00000000 0.00000000
2 -0.90993138 -0.96229550 0.07686601 0.00000000 0.00000000
3 4.88884865 4.82221622 -0.10580040 0.00000000 0.00000000
4 -0.44717181 -0.65986734 -0.02544965 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.11686816 -1.58466912
6 0.00000000 0.00000000 0.00000000 1.58466912 -0.11686816
7 0.09486797 -0.05597211 1.50295539 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.44337845 6.01197238
9 0.00000000 0.00000000 0.00000000 -6.01197238 0.44337845
10 -0.35436203 0.20568518 -5.69960343 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.08339780 -1.13082914
12 0.00000000 0.00000000 0.00000000 1.13082914 -0.08339780
13 0.07223731 -0.11506026 1.01185566 0.00000000 0.00000000
14 -0.04440371 -0.04090999 0.00730660 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00033844 0.00458904
17 -0.04440371 -0.04090999 0.00730660 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00458904 0.00033844
19 -0.04971497 -0.03924713 -0.02036353 0.00000000 0.00000000
20 -0.71532550 -0.67763701 -0.05324265 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00215445 -0.02921322
23 -0.71532550 -0.67763701 -0.05324265 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02921322 -0.00215445
25 -0.69126575 -0.68260121 0.12085973 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.17283135 -2.34349975
27 0.00000000 0.00000000 0.00000000 1.04804495 -0.07729253
28 0.06268486 -0.03574924 0.99409613 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.07729253 -1.04804495
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.07732970 -1.04854895
32 0.00000000 0.00000000 0.00000000 2.34349975 -0.17283135
33 0.06268486 -0.03574924 0.99409613 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.04854895 -0.07732970
35 0.14261456 -0.08162347 2.22658426 0.00000000 0.00000000
36 -2.11626702 2.00961938 0.03310101 0.00000000 0.00000000
37 -0.90993203 0.96229490 0.07686602 0.00000000 0.00000000
38 4.88885186 -4.82221293 -0.10580049 0.00000000 0.00000000
39 -0.44717225 0.65986704 -0.02544959 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.11686826 -1.58467055
41 0.00000000 0.00000000 0.00000000 1.58467055 -0.11686826
42 -0.09486795 -0.05597216 -1.50295565 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.44337886 6.01197785
44 0.00000000 0.00000000 0.00000000 -6.01197785 0.44337886
45 0.35436194 0.20568537 5.69960442 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.08339788 -1.13083021
47 0.00000000 0.00000000 0.00000000 1.13083021 -0.08339788
48 -0.07223726 -0.11506029 -1.01185589 0.00000000 0.00000000
49 -0.04440374 0.04090996 0.00730660 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00033844 -0.00458904
52 -0.04440374 0.04090996 0.00730660 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00458904 -0.00033844
54 -0.04971499 0.03924710 -0.02036353 0.00000000 0.00000000
55 -0.71532595 0.67763653 -0.05324264 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00215445 0.02921322
58 -0.71532595 0.67763653 -0.05324264 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.02921322 0.00215445
60 -0.69126620 0.68260074 0.12085976 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.17283151 -2.34350188
62 0.00000000 0.00000000 0.00000000 1.04804590 -0.07729260
63 -0.06268485 -0.03574927 -0.99409630 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.07729260 -1.04804590
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.07732977 -1.04854990
67 0.00000000 0.00000000 0.00000000 2.34350188 -0.17283151
68 -0.06268485 -0.03574927 -0.99409630 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.04854990 -0.07732977
70 -0.14261453 -0.08162355 -2.22658464 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.01274763 0.00000000 0.00000000
2 0.00000000 0.00000000 0.05085773 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.18373328 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18467514 0.00000000 0.00000000
5 0.38765062 1.54684628 0.00000000 0.00027077 -0.05857336
6 1.54684628 -0.38765062 0.00000000 0.05857336 0.00027077
7 0.00000000 0.00000000 1.44473232 0.00000000 0.00000000
8 -1.47337104 -5.87920764 0.00000000 -0.00104859 0.22682856
9 -5.87920764 1.47337104 0.00000000 -0.22682856 -0.00104859
10 0.00000000 0.00000000 -5.50087516 0.00000000 0.00000000
11 0.28543407 1.13897050 0.00000000 0.00023355 -0.05052118
12 1.13897050 -0.28543407 0.00000000 0.05052118 0.00023355
13 0.00000000 0.00000000 1.15781730 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.02903073 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00134867 0.00538160 0.00000000 0.00048040 -0.10392020
17 0.00000000 0.00000000 -0.02903073 0.00000000 0.00000000
18 0.00538160 -0.00134867 0.00000000 0.10392020 0.00048040
19 0.00000000 0.00000000 0.05447464 0.00000000 0.00000000
20 0.00000000 0.00000000 0.20950594 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00879868 -0.03510946 0.00000000 -0.00352354 0.76220758
23 0.00000000 0.00000000 0.20950594 0.00000000 0.00000000
24 -0.03510946 0.00879868 0.00000000 -0.76220758 -0.00352354
25 0.00000000 0.00000000 -0.36423695 0.00000000 0.00000000
26 0.57244534 2.28423453 0.00000000 0.00039407 -0.08524565
27 1.02154074 -0.25600534 0.00000000 0.03812301 0.00017624
28 0.00000000 0.00000000 0.95323709 0.00000000 0.00000000
29 0.25600534 1.02154074 0.00000000 0.00017624 -0.03812301
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.25587383 1.02101599 0.00000000 0.00017599 -0.03806957
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34 -1.55640569 -0.46777611 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.87233938 0.10806438 -0.00498806
36 0.00000000 0.00000000 0.14442218 53.73255537 -54.66686488
37 0.00000000 0.00000000 -0.05416924 -26.09399770 26.43295696
38 0.00000000 0.00000000 -0.01439881 -31.58185964 32.36695836
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43 -1.86917461 6.21920178 0.00000000 0.00000000 0.00000000
44 -6.21920178 -1.86917461 0.00000000 0.00000000 0.00000000
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47 0.46767892 0.14056041 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.60111895 -0.01997523 0.02926113
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51 0.00113134 -0.00376425 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02184578 3.49532857 -3.52896778
53 0.00376425 0.00113134 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.02885599 3.48664567 -3.53375192
55 0.00000000 0.00000000 0.01762232 3.22210285 -3.33551449
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00092801 0.00308771 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01762232 3.22210285 -3.33551449
59 -0.00308771 -0.00092801 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.02580394 3.23107705 -3.33345377
61 1.04548433 -3.47858246 0.00000000 0.00000000 0.00000000
62 1.55566937 0.46755481 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.72720952 -0.04578498 -0.00005431
64 0.46755481 -1.55566937 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.46777410 -1.55639902 0.00000000 0.00000000 0.00000000
67 3.47858246 1.04548433 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.72720952 -0.04578498 -0.00005431
69 1.55639902 0.46777410 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.87233588 -0.10806437 -0.00498808
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49466007 0.54135142 -0.03886261 -0.01279668 0.14948352
2 -0.01062454 0.01698931 0.24687814 0.27293198 0.05621679
3 0.52150546 -0.57192861 -2.08012572 -2.21893574 -0.53523043
4 -0.55231482 0.69484827 1.16870297 1.50461718 0.23228056
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00172472 -0.01165790 0.00354607 -0.08113412 -1.08578115
14 -0.00602257 0.00640544 0.01788491 0.01849278 0.00415902
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00602257 0.00640544 0.01788491 0.01849278 0.00415902
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19 -0.00657249 0.00587740 0.01973006 0.01659032 0.00948410
20 -0.05428192 0.05605058 0.23297440 0.23329376 0.07680582
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23 -0.05428192 0.05605058 0.23297440 0.23329376 0.07680582
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25 -0.05246534 0.05768074 0.22617167 0.24001152 0.05370079
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00248245 -0.00324350 -0.00647128 -0.02252060 -0.38444578
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33 0.00248245 -0.00324350 -0.00647128 -0.02252060 -0.38444578
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55 -0.05428196 -0.05605052 0.23297830 -0.23328985 0.07680580
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70 -0.00577792 -0.00700341 0.01542732 -0.04927291 0.86172551
6 7 8 9 10
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8 2.08200367 -0.27023280 0.18217359 1.98909744 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.05512638
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44 -0.27023304 -2.08200553 -1.98909536 0.18217340 0.00000000
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46 -1.09078181 0.14157757 0.09964136 1.08795337 0.00000000
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53 0.00009534 0.00073453 -0.00071285 0.00006529 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00936869
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61 -0.83472605 0.10834292 0.07287360 0.79568449 0.00000000
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69 0.04848464 0.37354900 0.35559808 -0.03256783 0.00000000
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11 12 13 14 15
1 -2.18224253 2.07347017 0.04025378 0.00000000 0.00000000
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16 17 18 19 20
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61 62 63 64 65
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2 -2.36857761 2.26952064 -0.67346699 0.00000000 0.00000000
3 -6.69352065 6.90844742 -2.04646692 0.00000000 0.00000000
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52 -0.38165230 -0.43345737 -0.13381254 0.00000000 0.00000000
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54 -0.40043829 -0.43009236 -0.10931920 0.00000000 0.00000000
55 0.64580098 0.68715059 0.21367972 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.64580098 0.68715059 0.21367972 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00302565 0.00034511
60 0.65902222 0.68719442 0.19257974 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.40279451 3.53134438
62 0.00000000 0.00000000 -0.00000000 -1.57926522 0.18013518
63 0.43727796 -0.02872835 -1.50078772 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.18013518 1.57926522
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.18005348 1.57854892
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66 67 68 69 70
1 -0.00000000 0.00000000 -0.17378704 53.73425723 54.66875754
2 0.00000000 0.00000000 0.06036242 -26.09417554 -26.43319010
3 0.00000000 0.00000000 0.03449240 -31.58215367 -32.36736862
4 0.00000000 0.00000000 0.12648878 -15.16590296 -15.27037654
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6 0.94110840 0.27301711 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.13409350 0.06239717 -0.00122733
8 -1.79855046 6.19972473 0.00000000 0.00000000 0.00000000
9 -6.19972473 -1.79855046 0.00000000 0.00000000 0.00000000
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26 1.00659804 -3.46981134 0.00000000 0.00000000 0.00000000
27 1.55174681 0.45016433 0.00000000 0.00000000 0.00000000
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29 0.45016433 -1.55174681 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.45037368 -1.55246844 0.00000000 0.00000000 0.00000000
32 3.46981134 1.00659804 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.71782016 0.04577587 -0.00006983
34 1.55246844 0.45037368 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.85123088 0.10803667 -0.00501640
36 0.00000000 0.00000000 0.17378907 53.73426491 -54.66874999
37 0.00000000 0.00000000 -0.06036283 -26.09417925 26.43318643
38 0.00000000 0.00000000 -0.03449377 -31.58215821 32.36736419
39 0.00000000 0.00000000 -0.12648932 -15.16590510 15.27037441
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44 6.19969435 1.79854165 0.00000000 0.00000000 0.00000000
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47 -0.46558969 -0.13506834 0.00000000 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00108451 0.00373839 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02296507 3.49523909 -3.52886663
53 -0.00373839 -0.00108451 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.02733546 3.48655446 -3.53365316
55 0.00000000 0.00000000 0.01941137 3.22186087 -3.33528488
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00088815 -0.00306152 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01941137 3.22186087 -3.33528488
59 0.00306152 0.00088815 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.02359201 3.23082916 -3.33322505
61 -1.00659309 3.46979426 0.00000000 0.00000000 0.00000000
62 -1.55173917 -0.45016211 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.71781836 -0.04577587 -0.00006984
64 -0.45016211 1.55173917 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.45037146 1.55246081 0.00000000 0.00000000 0.00000000
67 -3.46979426 -1.00659309 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.71781836 -0.04577587 -0.00006984
69 -1.55246081 -0.45037146 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.85122687 -0.10803667 -0.00501642
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51011627
2 -0.48999913
3 0.23395844
4 0.26114829
5 0.40979262
6 0.46495189
7 0.46495189
8 0.49179752
9 0.49179752
10 0.60454010
11 1.10775366
12 1.14327176
13 1.75334173
14 1.80616265
15 1.80616265
16 1.84536331
17 1.84536331
18 1.93691230
19 2.06720483
20 2.06720483
21 2.06826609
22 2.06826609
23 2.06841660
24 2.06841660
25 2.07040078
26 2.07040078
27 2.07071398
28 2.14127581
29 3.02579314
30 3.09155394
31 4.39329255
32 4.41345024
33 4.41345024
34 4.45021645
35 4.45021645
36 4.57363176
37 6.05536272
38 6.05536272
39 6.05537321
40 6.05537321
41 6.05537864
42 6.05537864
43 6.05537980
44 6.05537980
45 6.05541433
46 6.05541433
47 6.05541440
48 6.05541440
49 6.05572541
50 6.05635480
51 8.11919154
52 8.12061409
53 8.12061409
54 8.12136709
55 8.12136709
56 8.12144568
57 8.12144568
58 8.12227395
59 8.12227395
60 8.13573504
61 9.61740006
62 9.66290876
63 9.69002334
64 9.69224046
65 9.69224046
66 9.70998377
67 9.70998377
68 9.76597821
69 22.19224956
70 22.68778071
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02877071
2 0.07074434
3 0.35865512
4 0.36090893
5 0.47338414
6 0.53070424
7 0.53070424
8 0.55888540
9 0.55888540
10 0.67396136
11 1.20194612
12 1.23965420
13 1.82543293
14 1.87581059
15 1.87581059
16 1.91376389
17 1.91376389
18 1.99673499
19 2.11217072
20 2.11217072
21 2.11313003
22 2.11313003
23 2.11327230
24 2.11327230
25 2.11521849
26 2.11521849
27 2.11631032
28 2.19020028
29 3.10267369
30 3.16647637
31 4.44244407
32 4.46206328
33 4.46206328
34 4.49819895
35 4.49819895
36 4.61953508
37 6.08712971
38 6.08712971
39 6.08713214
40 6.08713214
41 6.08714264
42 6.08714264
43 6.08714272
44 6.08714272
45 6.08718099
46 6.08718099
47 6.08718105
48 6.08718105
49 6.08749488
50 6.08810059
51 8.16348524
52 8.16487142
53 8.16487142
54 8.16560964
55 8.16560964
56 8.16568619
57 8.16568619
58 8.16650067
59 8.16650067
60 8.17985308
61 9.67853401
62 9.72469654
63 9.73451114
64 9.73548119
65 9.73548119
66 9.75302667
67 9.75302667
68 9.80838416
69 22.20426756
70 22.69991880
Total CPU time for UHF = 1.274 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.179 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 | 0.742811 | 20.212919 |
| 2 | 0.751224 | 20.441850 |
| 3 | 0.792170 | 21.556051 |
| 4 | 0.800472 | 21.781941 |
| 5 | 0.922540 | 25.103581 |
| 6 | 0.949759 | 25.844271 |
| 7 | 0.970145 | 26.398992 |
| 8 | 0.970145 | 26.398992 |
| 9 | 0.978334 | 26.621831 |
| 10 | 0.978334 | 26.621831 |
| 11 | 1.046155 | 28.467335 |
| 12 | 1.046155 | 28.467335 |
| 13 | 1.046430 | 28.474814 |
| 14 | 1.046430 | 28.474814 |
| 15 | 1.135893 | 30.909223 |
| 16 | 1.148672 | 31.256966 |
| 17 | 1.617141 | 44.004652 |
| 18 | 1.624584 | 44.207170 |
| 19 | 1.703974 | 46.367503 |
| 20 | 1.711292 | 46.566631 |
-------------------------------------------------------------
*** 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| -13.880971 0.782891| 0.030759 -0.725400| 0.964374 0.983241| -13.851307 0.069648|
| 2| -13.333555 1.925052| 0.010173 -0.832177| 0.964253 0.980558| -13.323746 1.109054|
| 3| 6.366333 9.759503| -0.173977 -1.055529| 0.993344 0.967597| 6.193514 8.738177|
| 4| 7.106207 9.820832| -0.135257 -0.928706| 0.994935 0.971162| 6.971635 8.918908|
| 5| 11.151025 12.881439| -0.259639 -0.526138| 0.991300 0.980289| 10.893645 12.365672|
| 6| 12.651985 14.441198| -0.282242 -0.559327| 0.990824 0.979304| 12.372333 13.893447|
| 7| 12.651985 14.441198| -0.282242 -0.559327| 0.990824 0.979304| 12.372333 13.893447|
| 8| 13.382492 15.208046| -0.301724 -0.592591| 0.990194 0.977478| 13.083727 14.628802|
| 9| 13.382492 15.208046| -0.301724 -0.592591| 0.990194 0.977478| 13.083727 14.628802|
| 10| 16.450374 18.339423| -0.389624 -0.747237| 0.986786 0.961127| 16.065898 17.621233|
| 11| 30.143513 32.706620| -0.360596 0.314801| 0.725057 0.410790| 29.882060 32.835937|
| 12| 31.110009 33.732709| -0.640913 -0.456010| 0.707086 0.662324| 30.656828 33.430683|
| 13| 47.710859 49.672560| -0.662747 -0.230882| 0.930070 0.253871| 47.094458 49.613946|
| 14| 49.148189 51.043406| -0.817162 -1.001911| 0.948182 0.932241| 48.373370 50.109383|
| 15| 49.148189 51.043406| -0.817162 -1.001911| 0.948182 0.932241| 48.373370 50.109383|
| 16| 50.214893 52.076168| -0.887875 -1.091794| 0.945253 0.929877| 49.375627 51.060934|
| 17| 50.214893 52.076168| -0.887875 -1.091794| 0.945253 0.929877| 49.375627 51.060934|
| 18| 52.706068 54.333927| -0.885161 -1.022043| 0.788829 0.599312| 52.007827 53.721404|
| 19| 56.251509 57.475093| -0.548987 -0.642213| 0.942460 0.942562| 55.734110 56.869768|
| 20| 56.251509 57.475093| -0.548987 -0.642213| 0.942460 0.942562| 55.734110 56.869768|
| 21| 56.280387 57.501197| -0.564111 -0.664277| 0.955547 0.950776| 55.741352 56.869618|
| 22| 56.280387 57.501197| -0.564111 -0.664277| 0.955547 0.950776| 55.741352 56.869618|
| 23| 56.284483 57.505068| -0.561194 -0.661089| 0.955330 0.950530| 55.748357 56.876684|
| 24| 56.284483 57.505068| -0.561194 -0.661089| 0.955330 0.950530| 55.748357 56.876684|
| 25| 56.338475 57.558027| -0.538232 -0.625151| 0.916352 0.940783| 55.845265 56.969896|
| 26| 56.338475 57.558027| -0.538232 -0.625151| 0.916352 0.940783| 55.845265 56.969896|
| 27| 56.346997 57.587737| -0.514055 -0.698208| 0.739962 0.908335| 55.966616 56.953531|
| 28| 58.267083 59.598385| -0.600250 -0.377845| 0.724773 0.303315| 57.832037 59.483779|
| 29| 82.336025 84.428051| 0.380585 0.072736| 0.510903 0.431937| 82.530467 84.459469|
| 30| 84.125468 86.164211| 0.874238 0.341513| 0.331333 0.504335| 84.415131 86.336448|
| 31| 119.547579 120.885060| -0.523339 -0.543425| 0.860392 0.864600| 119.097303 120.415215|
| 32| 120.096098 121.418926| -0.676266 -0.713858| 0.810745 0.902760| 119.547819 120.774484|
| 33| 120.096098 121.418926| -0.676266 -0.713858| 0.810745 0.902760| 119.547819 120.774484|
| 34| 121.096558 122.402228| -0.708465 -0.747499| 0.837756 0.796734| 120.503037 121.806670|
| 35| 121.096558 122.402228| -0.708465 -0.747499| 0.837756 0.796734| 120.503037 121.806670|
| 36| 124.454859 125.703952| -0.780892 -0.850993| 0.924230 0.912433| 123.733135 124.927478|
| 37| 164.774813 165.639236| -0.763140 -0.801445| 0.959535 0.957603| 164.042553 164.871770|
| 38| 164.774813 165.639236| -0.763140 -0.801445| 0.959535 0.957603| 164.042553 164.871770|
| 39| 164.775098 165.639302| -0.763242 -0.801580| 0.959760 0.957628| 164.042568 164.871686|
| 40| 164.775098 165.639302| -0.763242 -0.801580| 0.959760 0.957628| 164.042568 164.871686|
| 41| 164.775246 165.639588| -0.764969 -0.803445| 0.959942 0.957810| 164.040920 164.870041|
| 42| 164.775246 165.639588| -0.764969 -0.803445| 0.959942 0.957810| 164.040920 164.870041|
| 43| 164.775277 165.639590| -0.765007 -0.803466| 0.959942 0.957810| 164.040915 164.870023|
| 44| 164.775277 165.639590| -0.765007 -0.803466| 0.959942 0.957810| 164.040915 164.870023|
| 45| 164.776217 165.640632| -0.766084 -0.804630| 0.960044 0.957916| 164.040743 164.869863|
| 46| 164.776217 165.640632| -0.766084 -0.804630| 0.960044 0.957916| 164.040743 164.869863|
| 47| 164.776219 165.640633| -0.766084 -0.804630| 0.960044 0.957916| 164.040744 164.869865|
| 48| 164.776219 165.640633| -0.766084 -0.804630| 0.960044 0.957916| 164.040744 164.869865|
| 49| 164.784682 165.649173| -0.761359 -0.799909| 0.958857 0.957408| 164.054647 164.883334|
| 50| 164.801808 165.665655| -0.764132 -0.801777| 0.958117 0.956504| 164.069681 164.898752|
| 51| 220.934455 222.139748| -2.142859 -2.263587| 0.705071 0.742176| 219.423589 220.459768|
| 52| 220.973165 222.177468| -2.213285 -2.308791| 0.862798 0.855173| 219.063548 220.203051|
| 53| 220.973165 222.177468| -2.213285 -2.308791| 0.862798 0.855173| 219.063548 220.203051|
| 54| 220.993655 222.197556| -2.236557 -2.332311| 0.864693 0.857657| 219.059719 220.197233|
| 55| 220.993655 222.197556| -2.236557 -2.332311| 0.864693 0.857657| 219.059719 220.197233|
| 56| 220.995793 222.199639| -2.236770 -2.332529| 0.864653 0.857615| 219.061764 220.199228|
| 57| 220.995793 222.199639| -2.236770 -2.332529| 0.864653 0.857615| 219.061764 220.199228|
| 58| 221.018332 222.221802| -2.219369 -2.315079| 0.862509 0.854693| 219.104107 220.243120|
| 59| 221.018332 222.221802| -2.219369 -2.315079| 0.862509 0.854693| 219.104107 220.243120|
| 60| 221.384627 222.585140| -2.247837 -2.344875| 0.844678 0.834377| 219.485929 220.628629|
| 61| 261.702785 263.366325| -2.691046 -2.794653| 0.878450 0.869095| 259.338836 260.937506|
| 62| 262.941140 264.622471| -3.002688 -2.853446| 0.669691 0.681118| 260.930267 262.678938|
| 63| 263.678966 264.889540| -1.686226 -1.787782| 0.881291 0.829896| 262.192909 263.405867|
| 64| 263.739297 264.915937| -1.688585 -1.755880| 0.929925 0.926584| 262.169038 263.288965|
| 65| 263.739297 264.915937| -1.688585 -1.755880| 0.929925 0.926584| 262.169038 263.288965|
| 66| 264.222117 265.393374| -1.722890 -1.791551| 0.926952 0.924156| 262.625081 263.737702|
| 67| 264.222117 265.393374| -1.722890 -1.791551| 0.926952 0.924156| 262.625081 263.737702|
| 68| 265.745803 266.899728| -1.790580 -1.858163| 0.884486 0.892216| 264.162059 265.241846|
| 69| 603.881870 604.208896| -0.815169 -0.818025| 0.974038 0.973832| 603.087864 603.412276|
| 70| 617.365959 617.696253| -1.587172 -1.617612| 0.885213 0.850718| 615.960974 616.320121|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.069648 eV
UG0W0 HOMO-LUMO gap : 0.069648 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027849 au
RPA@UG0W0 correlation energy: -0.028342 au
GM@UG0W0 total energy : -1.053757 au
GM@UG0W0 correlation energy: -0.054250 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.022833 | 0.621326 |
| 2 | 0.023916 | 0.650798 |
| 3 | 0.347724 | 9.462065 |
| 4 | 0.348684 | 9.488165 |
| 5 | 0.459003 | 12.490102 |
| 6 | 0.460648 | 12.534865 |
| 7 | 0.577665 | 15.719067 |
| 8 | 0.586764 | 15.966667 |
| 9 | 0.596751 | 16.238431 |
| 10 | 0.596751 | 16.238431 |
| 11 | 0.598517 | 16.286473 |
| 12 | 0.598517 | 16.286473 |
| 13 | 0.686015 | 18.667418 |
| 14 | 0.686446 | 18.679149 |
| 15 | 0.860902 | 23.426339 |
| 16 | 0.860902 | 23.426339 |
| 17 | 0.862992 | 23.483214 |
| 18 | 0.862992 | 23.483214 |
| 19 | 0.891849 | 24.268454 |
| 20 | 0.904148 | 24.603114 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.621326 eV f = 0.0000 <S**2> = 0.0034
-------------------------------------------------------------
1A -> 2B = -0.601983
1A -> 4B = 0.261791
2A -> 1B = -0.687189
2A -> 3B = -0.299211
-------------------------------------------------------------
Excitation n. 2: 0.650798 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = 0.646139
1A -> 3B = 0.287274
2A -> 2B = 0.645733
2A -> 4B = -0.274753
-------------------------------------------------------------
Excitation n. 3: 9.462065 eV f = 0.0000 <S**2> = 0.2431
-------------------------------------------------------------
1A -> 1B = -0.738077
1A -> 3B = 0.104905
1A -> 5B = -0.123769
2A -> 2B = 0.645478
-------------------------------------------------------------
Excitation n. 4: 9.488165 eV f = 0.0000 <S**2> = 0.2642
-------------------------------------------------------------
1A -> 2B = -0.660256
1A -> 4B = 0.141283
2A -> 1B = 0.708225
2A -> 3B = -0.163047
2A -> 5B = 0.115264
-------------------------------------------------------------
Excitation n. 5: 12.490102 eV f = 0.0000 <S**2> = 0.9852
-------------------------------------------------------------
1A -> 1B = -0.178098
1A -> 3B = 0.613554
1A -> 5B = 0.112719
2A -> 2B = -0.385725
2A -> 4B = -0.642135
-------------------------------------------------------------
Excitation n. 6: 12.534865 eV f = 0.0000 <S**2> = 0.9505
-------------------------------------------------------------
1A -> 2B = 0.429177
1A -> 4B = 0.564624
2A -> 1B = 0.145935
2A -> 3B = -0.667149
2A -> 5B = -0.115741
-------------------------------------------------------------
Excitation n. 7: 15.719067 eV f = 0.0000 <S**2> = 0.9058
-------------------------------------------------------------
1A -> 2B = -0.109215
1A -> 4B = 0.332450
1A -> 10B = 0.390848
2A -> 3B = 0.358146
2A -> 5B = -0.767925
-------------------------------------------------------------
Excitation n. 8: 15.966667 eV f = 0.0000 <S**2> = 0.8928
-------------------------------------------------------------
1A -> 3B = 0.419213
1A -> 5B = -0.723601
2A -> 2B = -0.117332
2A -> 4B = 0.323677
2A -> 10B = 0.418909
-------------------------------------------------------------
Excitation n. 9: 16.238431 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.252983
1A -> 9B = 0.590615
2A -> 6B = -0.689304
2A -> 7B = 0.326565
-------------------------------------------------------------
Excitation n. 10: 16.238431 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.590615
1A -> 9B = -0.252983
2A -> 6B = 0.326565
2A -> 7B = 0.689304
-------------------------------------------------------------
Excitation n. 11: 16.286473 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.669013
1A -> 7B = 0.242092
2A -> 8B = 0.262422
2A -> 9B = -0.647698
-------------------------------------------------------------
Excitation n. 12: 16.286473 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.242092
1A -> 7B = 0.669013
2A -> 8B = 0.647698
2A -> 9B = 0.262422
-------------------------------------------------------------
Excitation n. 13: 18.667418 eV f = 0.0000 <S**2> = 0.8961
-------------------------------------------------------------
1A -> 4B = 0.684974
1A -> 10B = -0.144670
2A -> 3B = 0.539626
2A -> 5B = 0.460339
-------------------------------------------------------------
Excitation n. 14: 18.679149 eV f = 0.0000 <S**2> = 0.9004
-------------------------------------------------------------
1A -> 3B = 0.578841
1A -> 5B = 0.486904
2A -> 4B = 0.620409
2A -> 10B = -0.191447
-------------------------------------------------------------
Excitation n. 15: 23.426339 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.366439
1A -> 7B = 0.597623
2A -> 8B = -0.593377
2A -> 9B = -0.395395
-------------------------------------------------------------
Excitation n. 16: 23.426339 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.597623
1A -> 7B = 0.366439
2A -> 8B = -0.395395
2A -> 9B = 0.593377
-------------------------------------------------------------
Excitation n. 17: 23.483214 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.744582
1A -> 9B = 0.172002
2A -> 6B = 0.121325
2A -> 7B = -0.633303
-------------------------------------------------------------
Excitation n. 18: 23.483214 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.172002
1A -> 9B = 0.744582
2A -> 6B = 0.633303
2A -> 7B = 0.121325
-------------------------------------------------------------
Excitation n. 19: 24.268454 eV f = 0.0000 <S**2> = 0.9941
-------------------------------------------------------------
1A -> 5B = -0.458127
2A -> 10B = -0.882044
-------------------------------------------------------------
Excitation n. 20: 24.603114 eV f = 0.0000 <S**2> = 0.9937
-------------------------------------------------------------
1A -> 10B = 0.903614
2A -> 5B = 0.412566
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
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 = -0.9995070368
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.537 seconds
Total CPU time for QuAcK = 17.900 seconds
Reference in New Issue Copy Permalink