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sfBSE/output/H2/SF-BSE/h2_sf_bse_50.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.325448 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 5.5746920701
------------------
Nuclear repulsion energy = 0.1793821053
------------------
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 = 1.064 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9900997113 | -0.6256542687 | 1.000000 |
| 2 | -0.9980926491 | -0.6270210872 | 0.017987 |
| 3 | -0.9990380301 | -0.6270922613 | 0.007295 |
| 4 | -0.9991676885 | -0.6270971958 | 0.002916 |
| 5 | -0.9991865549 | -0.6270992539 | 0.001157 |
| 6 | -0.9991893680 | -0.6271004017 | 0.000458 |
| 7 | -0.9991897928 | -0.6271009370 | 0.000181 |
| 8 | -0.9991898575 | -0.6271011632 | 0.000072 |
| 9 | -0.9991898674 | -0.6271012545 | 0.000028 |
| 10 | -0.9991898689 | -0.6271012906 | 0.000011 |
| 11 | -0.9991898692 | -0.6271013047 | 0.000005 |
| 12 | -0.9991898692 | -0.6271013102 | 0.000002 |
| 13 | -0.9991898692 | -0.6271013123 | 0.000001 |
| 14 | -0.9991898692 | -0.6271013131 | 0.000000 |
| 15 | -0.9991898692 | -0.6271013134 | 0.000000 |
| 16 | -0.9991898692 | -0.6271013136 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3568792421 au
One-electron a energy: -1.3568792421 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0052791270 au
Kinetic a energy: 1.0052791270 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3621583692 au
Potential a energy: -2.3621583692 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1783072676 au
Two-electron aa energy: 0.1783072676 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8054085812 au
Hartree aa energy: 0.8054085812 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6271013136 au
Exchange a energy: -0.6271013136 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1785719745 au
Nuclear repulsion: 0.1793821053 au
UHF energy: -0.9991898692 au
-------------------------------------------------
UHF HOMO a energy: -13.236051 eV
UHF LUMO a energy: 6.502211 eV
UHF HOMOa-LUMOa gap: 19.738262 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.737922 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 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.70041028 -0.73084432 -0.01975781 0.08168869 0.15331959
2 -0.00396572 0.00293048 -0.16270542 0.18240409 0.07046193
3 -0.00514882 0.00419404 1.78712616 -1.92709125 -0.52831354
4 -0.00905760 -0.00559289 -1.27334919 1.65131236 0.22878183
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00046509 0.00010680 0.01535732 -0.02536463 -0.50087758
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00105360 0.00032945 -0.06123966 0.08442331 1.81293590
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00211003 0.00192680 0.01218494 -0.06608449 -1.01084662
14 0.00052565 -0.00047348 -0.01602918 0.01795581 0.00270362
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052565 -0.00047348 -0.01602918 0.01795581 0.00270362
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00042659 -0.00054173 -0.01883991 0.01497416 0.00917625
20 0.00020568 -0.00090110 -0.19680104 0.19483940 0.07745989
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00020568 -0.00090110 -0.19680104 0.19483940 0.07745989
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00087554 -0.00033090 -0.18574233 0.20615450 0.04720735
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00020552 -0.00003587 0.00993051 -0.01672475 -0.32483009
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 0.00020552 -0.00003587 0.00993051 -0.01672475 -0.32483009
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00058527 0.00002995 0.02362574 -0.03578900 -0.72935277
36 0.70040986 0.73084479 -0.01975783 -0.08168868 0.15331956
37 -0.00396571 -0.00293048 -0.16270532 -0.18240417 0.07046200
38 -0.00514885 -0.00419402 1.78712507 1.92709219 -0.52831415
39 -0.00905763 0.00559281 -1.27334826 -1.65131304 0.22878228
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00046507 0.00010684 -0.01535729 -0.02536453 0.50087753
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00105353 0.00032930 0.06123956 0.08442293 -1.81293571
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00210996 0.00192691 -0.01218488 -0.06608427 1.01084649
49 0.00052565 0.00047348 -0.01602917 -0.01795582 0.00270363
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052565 0.00047348 -0.01602917 -0.01795582 0.00270363
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00042659 0.00054173 -0.01883991 -0.01497417 0.00917626
55 0.00020568 0.00090110 -0.19680093 -0.19483950 0.07745995
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00020568 0.00090110 -0.19680093 -0.19483950 0.07745995
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00087555 0.00033090 -0.18574222 -0.20615460 0.04720741
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00020551 -0.00003585 -0.00993049 -0.01672468 0.32483006
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 -0.00020551 -0.00003585 -0.00993049 -0.01672468 0.32483006
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00058525 0.00003001 -0.02362570 -0.03578885 0.72935269
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06641502
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08967130
3 0.00000000 0.00000000 0.00000000 0.00000000 0.68931331
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.60571602
5 0.45013901 0.28376115 -0.30710913 0.39477273 0.00000000
6 0.28376115 -0.45013901 0.39477273 0.30710913 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47012593
8 -1.62599123 -1.02500147 1.10777073 -1.42398138 0.00000000
9 -1.02500147 1.62599123 -1.42398138 -1.10777073 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.68922843
11 0.89726675 0.56562404 -0.64837556 0.83345290 0.00000000
12 0.56562404 -0.89726675 0.83345290 0.64837556 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.11593011
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00116438
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00103926 -0.00065514 -0.00074808 0.00096162 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00116438
18 -0.00065514 0.00103926 0.00096162 0.00074808 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01033948
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08565647
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00461767 0.00291091 0.00332387 -0.00427267 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08565647
24 0.00291091 -0.00461767 -0.00427267 -0.00332387 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04041056
26 0.65594772 0.41350000 -0.44623541 0.57361230 0.00000000
27 0.18492282 -0.29334874 0.25652722 0.19956254 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447698
29 0.29334874 0.18492282 -0.19956254 0.25652722 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29376013 0.18518216 -0.19926657 0.25614676 0.00000000
32 0.41350000 -0.65594772 0.57361230 0.44623541 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447698
34 0.18518216 -0.29376013 0.25614676 0.19926657 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.67767993
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06641499
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08967126
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.68931303
39 0.00000000 0.00000000 0.00000000 0.00000000 0.60571595
40 0.45013866 0.28376093 0.30710941 -0.39477309 0.00000000
41 0.28376093 -0.45013866 -0.39477309 -0.30710941 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.47012601
43 -1.62598997 -1.02500068 -1.10777175 1.42398269 0.00000000
44 -1.02500068 1.62598997 1.42398269 1.10777175 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.68922873
46 0.89726600 0.56562357 0.64837611 -0.83345361 0.00000000
47 0.56562357 -0.89726600 -0.83345361 -0.64837611 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.11593025
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00116438
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00103926 0.00065514 -0.00074808 0.00096162 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00116438
53 0.00065514 -0.00103926 0.00096162 0.00074808 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01033948
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08565643
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00461768 -0.00291092 0.00332387 -0.00427266 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08565643
59 -0.00291092 0.00461768 -0.00427266 -0.00332387 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04041054
61 0.65594721 0.41349968 0.44623582 -0.57361282 0.00000000
62 0.18492268 -0.29334851 -0.25652745 -0.19956273 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447703
64 0.29334851 0.18492268 0.19956273 -0.25652745 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.29375991 0.18518202 0.19926675 -0.25614700 0.00000000
67 0.41349968 -0.65594721 -0.57361282 -0.44623582 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447703
69 0.18518202 -0.29375991 -0.25614700 -0.19926675 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.67768005
11 12 13 14 15
1 -2.09114731 -2.02303233 -0.12719959 0.00000000 0.00000000
2 -0.90608878 -0.96136318 -0.10027460 0.00000000 0.00000000
3 4.84522392 4.83038902 0.32387538 0.00000000 0.00000000
4 -0.44117612 -0.66340020 -0.00134298 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.97551501 -1.24152502
6 0.00000000 0.00000000 0.00000000 -1.24152502 -0.97551501
7 0.06104267 -0.04112679 -1.42940086 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -3.70048168 4.70955399
9 0.00000000 0.00000000 0.00000000 4.70955399 3.70048168
10 -0.23506840 0.15613191 5.43665775 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.69100299 -0.87943034
12 0.00000000 0.00000000 0.00000000 -0.87943034 -0.69100299
13 0.02288435 -0.08723774 -0.95899481 0.00000000 0.00000000
14 -0.04178076 -0.04318643 -0.01493730 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00518829 0.00660307
17 -0.04178076 -0.04318643 -0.01493730 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00660307 0.00518829
19 -0.05218046 -0.03620526 0.02608942 0.00000000 0.00000000
20 -0.71788741 -0.66956845 0.05193330 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.03314788 -0.04218687
23 -0.71788741 -0.66956845 0.05193330 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.04218687 -0.03314788
25 -0.66617934 -0.70347003 -0.21281642 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 1.44275767 -1.83617857
27 0.00000000 0.00000000 0.00000000 -0.82116402 -0.64522085
28 0.03938471 -0.02507143 -0.94322473 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.64522085 -0.82116402
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.64588037 -0.82200339
32 0.00000000 0.00000000 0.00000000 -1.83617857 -1.44275767
33 0.03938471 -0.02507143 -0.94322473 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.82200339 -0.64588037
35 0.09260819 -0.05992042 -2.11503557 0.00000000 0.00000000
36 -2.09114651 2.02303315 -0.12719959 0.00000000 0.00000000
37 -0.90608840 0.96136354 -0.10027460 0.00000000 0.00000000
38 4.84522204 -4.83039095 0.32387532 0.00000000 0.00000000
39 -0.44117587 0.66340037 -0.00134291 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.97551435 -1.24152418
41 0.00000000 0.00000000 0.00000000 -1.24152418 -0.97551435
42 -0.06104267 -0.04112678 1.42940054 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -3.70047917 4.70955079
44 0.00000000 0.00000000 0.00000000 4.70955079 3.70047917
45 0.23506840 0.15613186 -5.43665655 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.69100249 -0.87942971
47 0.00000000 0.00000000 0.00000000 -0.87942971 -0.69100249
48 -0.02288434 -0.08723775 0.95899454 0.00000000 0.00000000
49 -0.04178074 0.04318645 -0.01493730 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00518830 -0.00660307
52 -0.04178074 0.04318645 -0.01493730 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00660307 -0.00518830
54 -0.05218044 0.03620528 0.02608942 0.00000000 0.00000000
55 -0.71788715 0.66956874 0.05193332 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.03314789 0.04218688
58 -0.71788715 0.66956874 0.05193332 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.04218688 0.03314789
60 -0.66617907 0.70347030 -0.21281641 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.44275670 -1.83617733
62 0.00000000 0.00000000 0.00000000 -0.82116346 -0.64522041
63 -0.03938471 -0.02507143 0.94322452 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.64522041 -0.82116346
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.64587994 -0.82200284
67 0.00000000 0.00000000 0.00000000 -1.83617733 -1.44275670
68 -0.03938471 -0.02507143 0.94322452 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.82200284 -0.64587994
70 -0.09260818 -0.05992040 2.11503512 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.11678003 0.00000000 0.00000000
2 0.00000000 0.00000000 0.08401119 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.04261304 0.00000000 0.00000000
4 0.00000000 0.00000000 0.21250423 0.00000000 0.00000000
5 -0.55153102 -1.49816920 0.00000000 -0.01484664 0.10842933
6 1.49816920 -0.55153102 0.00000000 -0.10842933 -0.01484664
7 0.00000000 0.00000000 1.44577552 0.00000000 0.00000000
8 2.09637509 5.69455656 0.00000000 0.05743988 -0.41950005
9 -5.69455656 2.09637509 0.00000000 0.41950005 0.05743988
10 0.00000000 0.00000000 -5.48174093 0.00000000 0.00000000
11 -0.40866505 -1.11009058 0.00000000 -0.01275176 0.09312981
12 1.11009058 -0.40866505 0.00000000 -0.09312981 -0.01275176
13 0.00000000 0.00000000 1.15861655 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03734698 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00369453 -0.01003575 0.00000000 -0.01409341 0.10292822
17 0.00000000 0.00000000 -0.03734698 0.00000000 0.00000000
18 0.01003575 -0.00369453 0.00000000 -0.10292822 -0.01409341
19 0.00000000 0.00000000 0.05490289 0.00000000 0.00000000
20 0.00000000 0.00000000 0.19643713 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.02431970 0.06606160 0.00000000 0.10320628 -0.75374528
23 0.00000000 0.00000000 0.19643713 0.00000000 0.00000000
24 -0.06606160 0.02431970 0.00000000 0.75374528 0.10320628
25 0.00000000 0.00000000 -0.43409606 0.00000000 0.00000000
26 -0.81443287 -2.21231119 0.00000000 -0.02163120 0.15797892
27 0.98937564 -0.36422545 0.00000000 -0.07065032 -0.00967377
28 0.00000000 0.00000000 0.95676302 0.00000000 0.00000000
29 -0.36422545 -0.98937564 0.00000000 -0.00967377 0.07065032
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.36382417 -0.98828559 0.00000000 -0.00965808 0.07053572
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31 1.59982488 0.00000000 0.00000000 0.00000000 0.00000000
32 0.71052066 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.60194269 -1.72939475 0.02886466 0.00195736
34 0.31810795 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.57025076 -3.88666674 0.08005906 -0.01146764
36 0.00000000 -0.63809288 0.18454350 53.80018205 -54.65473270
37 0.00000000 0.14337376 -0.00320305 -26.14330678 26.40594868
38 0.00000000 0.46268365 -0.19876230 -31.58174344 32.40449166
39 0.00000000 0.17011903 0.04608817 -15.19733446 15.25161696
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41 -0.19510780 0.00000000 0.00000000 0.00000000 0.00000000
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43 6.39543404 0.00000000 0.00000000 0.00000000 0.00000000
44 1.27166319 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -6.35328248 7.07195729 0.17891538 0.02430016
46 -0.48471849 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.09638105 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.44330671 -0.62688113 -0.03143441 0.00660715
49 0.00000000 0.03208029 0.00890829 3.50466636 -3.52116475
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51 -0.00759725 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.03208029 0.00890829 3.50466636 -3.52116475
53 -0.00151063 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.00813495 -0.07104873 3.48107497 -3.54287213
55 0.00000000 -0.06381278 -0.00723821 3.20982407 -3.35443952
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00634147 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.06381278 -0.00723821 3.20982407 -3.35443952
59 0.00126093 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.02841611 0.06296439 3.24361171 -3.32474073
61 -3.57335428 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.31775555 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.60193920 -1.72939796 -0.02886466 0.00195737
64 -1.59805262 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.59983017 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.71052302 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.60193920 -1.72939796 -0.02886466 0.00195737
69 -0.31810900 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.57024292 -3.88667389 -0.08005907 -0.01146763
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49510571 -0.54558746 -0.00191897 -0.01918186 -0.15604203
2 0.01143014 -0.01718735 0.26560380 0.26681027 -0.04272931
3 -0.51887334 0.58388307 -2.19605972 -2.20527582 0.29244045
4 0.53930797 -0.72299973 1.20087579 1.53673230 -0.09353823
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00616423 0.00297867 -0.07299300 -0.01894839 0.53597419
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.02409926 -0.00882764 0.26983358 0.06460006 -1.95569618
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00837236 0.00615613 -0.12495004 -0.04138585 1.03394682
14 0.00581704 -0.00668192 0.01796509 0.01901937 -0.00069747
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00581704 -0.00668192 0.01796509 0.01901937 -0.00069747
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00665987 -0.00581476 0.02207366 0.01574728 -0.00699812
20 0.05446338 -0.05671431 0.25135879 0.22862704 -0.05166834
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05446338 -0.05671431 0.25135879 0.22862704 -0.05166834
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05136478 -0.05978498 0.23406048 0.24178327 -0.02249590
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00404863 0.00197995 -0.04723619 -0.01285203 0.34844367
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 -0.00404863 0.00197995 -0.04723619 -0.01285203 0.34844367
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00939466 0.00404260 -0.10766519 -0.02694447 0.78198562
36 0.49510527 0.54558781 -0.00191855 0.01918184 -0.15604211
37 0.01143013 0.01718736 0.26559807 -0.26681602 -0.04272931
38 -0.51887296 -0.58388360 -2.19601219 2.20532330 0.29244042
39 0.53930750 0.72300023 1.20084258 -1.53675818 -0.09353823
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45 -0.02409921 -0.00882754 -0.26983221 0.06460598 1.95569591
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00837231 0.00615606 0.12494920 -0.04138864 -1.03394666
49 0.00581704 0.00668192 0.01796468 -0.01901976 -0.00069747
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00581704 0.00668192 0.01796468 -0.01901976 -0.00069747
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00665987 0.00581477 0.02207332 -0.01574776 -0.00699812
55 0.05446334 0.05671436 0.25135387 -0.22863248 -0.05166834
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05446334 0.05671436 0.25135387 -0.22863248 -0.05166834
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05136474 0.05978503 0.23405527 -0.24178833 -0.02249588
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00404862 0.00197993 0.04723591 -0.01285306 -0.34844362
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00404862 0.00197993 0.04723591 -0.01285306 -0.34844362
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00939464 0.00404256 0.10766462 -0.02694684 -0.78198551
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.10337263
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.58313165
5 -0.49759241 -0.29351466 0.06673553 -0.54192217 0.00000000
6 -0.29351466 0.49759241 -0.54192217 -0.06673553 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.51878617
8 1.81271289 1.06926431 -0.24303509 1.97355290 0.00000000
9 1.06926431 -1.81271289 1.97355290 0.24303509 0.00000000
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11 -0.94499159 -0.55742186 0.13378280 -1.08637578 0.00000000
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22 -0.00487905 -0.00287800 -0.00068001 0.00552196 0.00000000
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24 -0.00287800 0.00487905 0.00552196 0.00068001 0.00000000
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26 -0.72672299 -0.42867183 0.09721496 -0.78942869 0.00000000
27 -0.19170787 0.32500040 -0.35304324 -0.04347585 0.00000000
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29 -0.32500040 -0.19170787 0.04347585 -0.35304324 0.00000000
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31 -0.32542668 -0.19195932 0.04341576 -0.35255528 0.00000000
32 -0.42867183 0.72672299 -0.78942869 -0.09721496 0.00000000
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34 -0.19195932 0.32542668 -0.35255528 -0.04341576 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08657109
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10337261
38 0.00000000 0.00000000 0.00000000 0.00000000 0.72895794
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40 -0.49759211 -0.29351448 -0.06673558 0.54192257 0.00000000
41 -0.29351448 0.49759211 0.54192257 0.06673558 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.51878627
43 1.81271178 1.06926366 0.24303527 -1.97355436 0.00000000
44 1.06926366 -1.81271178 -1.97355436 -0.24303527 0.00000000
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46 -0.94499097 -0.55742149 -0.13378289 1.08637652 0.00000000
47 -0.55742149 0.94499097 1.08637652 0.13378289 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.16504130
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00106869
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51 -0.00111071 -0.00065517 0.00015579 -0.00126507 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00106869
53 -0.00065517 0.00111071 -0.00126507 -0.00015579 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01088549
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09222202
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00487906 0.00287801 -0.00068001 0.00552194 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09222202
59 0.00287801 -0.00487906 0.00552194 0.00068001 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04494434
61 -0.72672254 -0.42867157 -0.09721504 0.78942928 0.00000000
62 -0.19170775 0.32500020 0.35304351 0.04347589 0.00000000
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64 -0.32500020 -0.19170775 -0.04347589 0.35304351 0.00000000
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66 -0.32542648 -0.19195920 -0.04341580 0.35255554 0.00000000
67 -0.42867157 0.72672254 0.78942928 0.09721504 0.00000000
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69 -0.19195920 0.32542648 0.35255554 0.04341580 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.75025205
11 12 13 14 15
1 -2.15613074 -2.08775740 -0.13068789 0.00000000 0.00000000
2 -0.88501827 -0.94525967 -0.10233525 0.00000000 0.00000000
3 4.76217855 4.77290563 0.33366545 0.00000000 0.00000000
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7 0.05455677 -0.03427861 -1.44503440 0.00000000 0.00000000
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17 -0.04324565 -0.04525541 -0.01635896 0.00000000 0.00000000
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25 -0.68413893 -0.72920852 -0.23057247 0.00000000 0.00000000
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28 0.03505436 -0.02056550 -0.95260546 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.68036398 -0.81106698
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63 -0.03505438 -0.02056546 0.95260520 0.00000000 0.00000000
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68 -0.03505438 -0.02056546 0.95260520 0.00000000 0.00000000
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70 -0.08284379 -0.04991712 2.13591843 0.00000000 0.00000000
16 17 18 19 20
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9 -5.74036647 -2.12740228 0.00000000 0.42800635 -0.17509278
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67 -2.23946943 -0.82995614 0.00000000 -0.16243294 0.06644957
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69 -1.00044348 -0.37076827 0.00000000 -0.07253650 0.02967390
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21 22 23 24 25
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.14155518
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68 0.00000000 -1.59251859 1.71956543 -0.02884840 0.00193532
69 -0.30744678 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.54943485 3.86439130 -0.08001591 -0.01151020
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51384881
2 -0.48641589
3 0.23895185
4 0.26040273
5 0.39695859
6 0.45807149
7 0.45807149
8 0.49885608
9 0.49885608
10 0.63799586
11 1.09096496
12 1.15612007
13 1.77647499
14 1.79909766
15 1.79909766
16 1.85176103
17 1.85176103
18 1.90518167
19 2.06524977
20 2.06524977
21 2.06814601
22 2.06814601
23 2.06868961
24 2.06868961
25 2.07029930
26 2.07535477
27 2.07535477
28 2.21379330
29 3.02705046
30 3.09899632
31 4.41029115
32 4.41029115
33 4.44649590
34 4.45561966
35 4.45561966
36 4.55722286
37 6.05555036
38 6.05555036
39 6.05555395
40 6.05555395
41 6.05556685
42 6.05556685
43 6.05561022
44 6.05561022
45 6.05561612
46 6.05561612
47 6.05561618
48 6.05561618
49 6.05702262
50 6.05925408
51 8.11367657
52 8.11916573
53 8.11916573
54 8.12155008
55 8.12155008
56 8.12185339
57 8.12185339
58 8.12473128
59 8.12473128
60 8.15802098
61 9.62019736
62 9.66823394
63 9.69141793
64 9.69141793
65 9.71245892
66 9.71245892
67 9.71869456
68 9.75451038
69 22.25746893
70 22.65900365
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02711814
2 0.07490297
3 0.35978754
4 0.36145372
5 0.46405448
6 0.52364360
7 0.52364360
8 0.56627746
9 0.56627746
10 0.70657071
11 1.18680617
12 1.25216595
13 1.84816727
14 1.86912655
15 1.86912655
16 1.91981196
17 1.91981196
18 1.96368488
19 2.11038484
20 2.11038484
21 2.11305800
22 2.11305800
23 2.11358363
24 2.11358363
25 2.11697418
26 2.12028647
27 2.12028647
28 2.26304323
29 3.10420661
30 3.17351369
31 4.45905104
32 4.45905104
33 4.49501482
34 4.50356941
35 4.50356941
36 4.60323352
37 6.08735145
38 6.08735145
39 6.08735234
40 6.08735234
41 6.08737566
42 6.08737566
43 6.08740095
44 6.08740095
45 6.08742038
46 6.08742038
47 6.08742044
48 6.08742044
49 6.08883618
50 6.09101343
51 8.15810707
52 8.16350580
53 8.16350580
54 8.16585523
55 8.16585523
56 8.16615334
57 8.16615334
58 8.16899810
59 8.16899810
60 8.20206057
61 9.68250684
62 9.73005053
63 9.73473691
64 9.73473691
65 9.75553917
66 9.75553917
67 9.76182167
68 9.79707766
69 22.26953008
70 22.67118360
Total CPU time for UHF = 1.286 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.842 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 | 0.744214 | 20.251106 |
| 2 | 0.752391 | 20.473614 |
| 3 | 0.795352 | 21.642620 |
| 4 | 0.803243 | 21.857351 |
| 5 | 0.906967 | 24.679842 |
| 6 | 0.943402 | 25.671264 |
| 7 | 0.962613 | 26.194021 |
| 8 | 0.962613 | 26.194021 |
| 9 | 0.978090 | 26.615195 |
| 10 | 0.978090 | 26.615195 |
| 11 | 1.047670 | 28.508563 |
| 12 | 1.047670 | 28.508563 |
| 13 | 1.053471 | 28.666393 |
| 14 | 1.053471 | 28.666393 |
| 15 | 1.164961 | 31.700206 |
| 16 | 1.184580 | 32.234064 |
| 17 | 1.603533 | 43.634357 |
| 18 | 1.618984 | 44.054806 |
| 19 | 1.706294 | 46.430629 |
| 20 | 1.721672 | 46.849072 |
-------------------------------------------------------------
*** 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| -13.982538 0.737922| 0.040184 -0.744169| 0.964087 0.982777| -13.943798 0.006570|
| 2| -13.236051 2.038214| 0.010419 -0.832745| 0.964229 0.980504| -13.226004 1.221703|
| 3| 6.502211 9.790318| -0.174045 -1.009416| 0.993371 0.969012| 6.329319 8.812182|
| 4| 7.085919 9.835657| -0.135663 -0.950115| 0.994912 0.970548| 6.950946 8.913525|
| 5| 10.801793 12.627566| -0.278159 -0.572841| 0.990602 0.978861| 10.526249 12.066833|
| 6| 12.464760 14.249068| -0.283388 -0.558434| 0.990765 0.979478| 12.183990 13.702095|
| 7| 12.464760 14.249068| -0.283388 -0.558434| 0.990765 0.979478| 12.183990 13.702095|
| 8| 13.574565 15.409195| -0.310604 -0.605617| 0.989895 0.976785| 13.267100 14.817638|
| 9| 13.574565 15.409195| -0.310604 -0.605617| 0.989895 0.976785| 13.267100 14.817638|
| 10| 17.360752 19.226768| -0.412548 -0.778711| 0.985743 0.955523| 16.954086 18.482691|
| 11| 29.686669 32.294641| -0.074230 1.475672| 0.547875 0.203572| 29.646000 32.595046|
| 12| 31.459629 34.073171| -0.610256 -0.670785| 0.841507 0.605815| 30.946095 33.666799|
| 13| 48.340347 50.291193| -0.796190 -0.918698| 0.868343 0.835070| 47.648981 49.524016|
| 14| 48.955941 50.861524| -0.804753 -0.986593| 0.945363 0.929637| 48.195157 49.944350|
| 15| 48.955941 50.861524| -0.804753 -0.986593| 0.945363 0.929637| 48.195157 49.944350|
| 16| 50.388984 52.240744| -0.906559 -1.111307| 0.943086 0.927946| 49.534021 51.209511|
| 17| 50.388984 52.240744| -0.906559 -1.111307| 0.943086 0.927946| 49.534021 51.209511|
| 18| 51.842634 53.434587| -0.697511 -0.824985| 0.716433 0.839805| 51.342914 52.741761|
| 19| 56.198309 57.426496| -0.570817 -0.645205| 0.886345 0.927839| 55.692368 56.827850|
| 20| 56.198309 57.426496| -0.570817 -0.645205| 0.886345 0.927839| 55.692368 56.827850|
| 21| 56.277119 57.499237| -0.567842 -0.668099| 0.955342 0.950556| 55.734636 56.864171|
| 22| 56.277119 57.499237| -0.567842 -0.668099| 0.955342 0.950556| 55.734636 56.864171|
| 23| 56.291911 57.513540| -0.563378 -0.663206| 0.954949 0.950114| 55.753914 56.883419|
| 24| 56.291911 57.513540| -0.563378 -0.663206| 0.954949 0.950114| 55.753914 56.883419|
| 25| 56.335713 57.605802| -0.559897 -0.775315| 0.788982 0.731280| 55.893965 57.038830|
| 26| 56.473280 57.695934| -0.506536 -0.646572| 0.901665 0.853437| 56.016554 57.144126|
| 27| 56.473280 57.695934| -0.506536 -0.646572| 0.901665 0.853437| 56.016554 57.144126|
| 28| 60.240384 61.580543| -0.920532 -1.092171| 0.871574 0.806359| 59.438072 60.699861|
| 29| 82.370239 84.469764| 0.651493 0.383520| 0.440853 0.518429| 82.657451 84.668592|
| 30| 84.327985 86.355706| 0.345648 0.128166| 0.538062 0.482164| 84.513965 86.417503|
| 31| 120.010135 121.336959| -0.671270 -0.720655| 0.758580 0.865831| 119.500923 120.712994|
| 32| 120.010135 121.336959| -0.671270 -0.720655| 0.758580 0.865831| 119.500923 120.712994|
| 33| 120.995316 122.315583| -0.540190 -0.558353| 0.882790 0.828070| 120.518442 121.853228|
| 34| 121.243586 122.548366| -0.728126 -0.779511| 0.826232 0.828217| 120.641985 121.902761|
| 35| 121.243586 122.548366| -0.728126 -0.779511| 0.826232 0.828217| 120.641985 121.902761|
| 36| 124.008350 125.260364| -0.693888 -0.749821| 0.918872 0.893733| 123.370756 124.590224|
| 37| 164.779918 165.645270| -0.766875 -0.805408| 0.959877 0.957736| 164.043813 164.873901|
| 38| 164.779918 165.645270| -0.766875 -0.805408| 0.959877 0.957736| 164.043813 164.873901|
| 39| 164.780016 165.645294| -0.766971 -0.805495| 0.959877 0.957738| 164.043818 164.873842|
| 40| 164.780016 165.645294| -0.766971 -0.805495| 0.959877 0.957738| 164.043818 164.873842|
| 41| 164.780367 165.645929| -0.764118 -0.801384| 0.954367 0.956496| 164.051118 164.879408|
| 42| 164.780367 165.645929| -0.764118 -0.801384| 0.954367 0.956496| 164.051118 164.879408|
| 43| 164.781547 165.646617| -0.763236 -0.801508| 0.959316 0.957118| 164.049362 164.879479|
| 44| 164.781547 165.646617| -0.763236 -0.801508| 0.959316 0.957118| 164.049362 164.879479|
| 45| 164.781708 165.647146| -0.768299 -0.806941| 0.960028 0.957893| 164.044120 164.874183|
| 46| 164.781708 165.647146| -0.768299 -0.806941| 0.960028 0.957893| 164.044120 164.874183|
| 47| 164.781709 165.647148| -0.768298 -0.806940| 0.960028 0.957893| 164.044121 164.874185|
| 48| 164.781709 165.647148| -0.768298 -0.806940| 0.960028 0.957893| 164.044121 164.874185|
| 49| 164.819981 165.685672| -0.759905 -0.796922| 0.956386 0.956580| 164.093219 164.923352|
| 50| 164.880702 165.744918| -0.759503 -0.806664| 0.944032 0.938016| 164.163707 164.988255|
| 51| 220.784385 221.993401| -2.101123 -2.215081| 0.813507 0.812149| 219.075107 220.194426|
| 52| 220.933753 222.140308| -2.183481 -2.279110| 0.860273 0.859271| 219.055364 220.181934|
| 53| 220.933753 222.140308| -2.183481 -2.279110| 0.860273 0.859271| 219.055364 220.181934|
| 54| 220.998634 222.204239| -2.228769 -2.324215| 0.866074 0.859194| 219.068355 220.207286|
| 55| 220.998634 222.204239| -2.228769 -2.324215| 0.866074 0.859194| 219.068355 220.207286|
| 56| 221.006888 222.212351| -2.229794 -2.325278| 0.865927 0.859039| 219.076048 220.214846|
| 57| 221.006888 222.212351| -2.229794 -2.325278| 0.865927 0.859039| 219.076048 220.214846|
| 58| 221.085199 222.289761| -2.204342 -2.299016| 0.864152 0.855375| 219.180314 220.323240|
| 59| 221.085199 222.289761| -2.204342 -2.299016| 0.864152 0.855375| 219.180314 220.323240|
| 60| 221.991058 223.189436| -2.289522 -2.379521| 0.820943 0.826386| 220.111491 221.223034|
| 61| 261.778904 263.474431| -2.771720 -2.979102| 0.826221 0.716138| 259.488850 261.340984|
| 62| 263.086046 264.768161| -2.807595 -2.980039| 0.836053 0.824614| 260.738748 262.310778|
| 63| 263.716915 264.895684| -1.686745 -1.752191| 0.926611 0.921781| 262.153958 263.280548|
| 64| 263.716915 264.895684| -1.686745 -1.752191| 0.926611 0.921781| 262.153958 263.280548|
| 65| 264.289469 265.461742| -1.735686 -1.802180| 0.899873 0.902092| 262.727571 263.836010|
| 66| 264.289469 265.461742| -1.735686 -1.802180| 0.899873 0.902092| 262.727571 263.836010|
| 67| 264.459149 265.632698| -1.691095 -1.746305| 0.887424 0.888023| 262.958432 264.081938|
| 68| 265.433747 266.592062| -1.725365 -1.799145| 0.885261 0.858973| 263.906349 265.046645|
| 69| 605.656579 605.984779| -0.844275 -0.847311| 0.972852 0.972641| 604.835224 605.160649|
| 70| 616.582895 616.914329| -1.368997 -1.378491| 0.923183 0.921469| 615.319061 615.644092|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.006570 eV
UG0W0 HOMO-LUMO gap : 0.006570 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027572 au
RPA@UG0W0 correlation energy: -0.028383 au
GM@UG0W0 total energy : -1.053518 au
GM@UG0W0 correlation energy: -0.054328 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.021970 | 0.597830 |
| 2 | 0.024013 | 0.653432 |
| 3 | 0.339078 | 9.226791 |
| 4 | 0.341429 | 9.290768 |
| 5 | 0.458345 | 12.472200 |
| 6 | 0.460480 | 12.530305 |
| 7 | 0.578986 | 15.755024 |
| 8 | 0.594523 | 16.177805 |
| 9 | 0.594609 | 16.180143 |
| 10 | 0.594609 | 16.180143 |
| 11 | 0.598340 | 16.281651 |
| 12 | 0.598340 | 16.281651 |
| 13 | 0.670274 | 18.239098 |
| 14 | 0.670532 | 18.246108 |
| 15 | 0.850767 | 23.150547 |
| 16 | 0.850767 | 23.150547 |
| 17 | 0.855181 | 23.270665 |
| 18 | 0.855181 | 23.270665 |
| 19 | 0.903283 | 24.579569 |
| 20 | 0.922854 | 25.112132 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.597830 eV f = 0.0000 <S**2> = 0.0037
-------------------------------------------------------------
1A -> 2B = 0.582663
1A -> 4B = 0.262016
2A -> 1B = 0.705906
2A -> 3B = -0.292346
-------------------------------------------------------------
Excitation n. 2: 0.653432 eV f = 0.0000 <S**2> = 1.9967
-------------------------------------------------------------
1A -> 1B = 0.650674
1A -> 3B = -0.278138
2A -> 2B = 0.642393
2A -> 4B = 0.280184
-------------------------------------------------------------
Excitation n. 3: 9.226791 eV f = 0.0000 <S**2> = 0.2247
-------------------------------------------------------------
1A -> 1B = 0.727609
1A -> 5B = 0.147034
2A -> 2B = -0.658918
-------------------------------------------------------------
Excitation n. 4: 9.290768 eV f = 0.0000 <S**2> = 0.2477
-------------------------------------------------------------
1A -> 2B = 0.681151
1A -> 4B = 0.150539
2A -> 1B = -0.686376
2A -> 3B = -0.137495
2A -> 5B = -0.144455
-------------------------------------------------------------
Excitation n. 5: 12.472200 eV f = 0.0000 <S**2> = 0.9966
-------------------------------------------------------------
1A -> 1B = 0.202244
1A -> 3B = 0.603431
2A -> 2B = 0.359083
2A -> 4B = -0.663476
-------------------------------------------------------------
Excitation n. 6: 12.530305 eV f = 0.0000 <S**2> = 0.9629
-------------------------------------------------------------
1A -> 2B = 0.410653
1A -> 4B = -0.561542
2A -> 1B = 0.162139
2A -> 3B = 0.680259
-------------------------------------------------------------
Excitation n. 7: 15.755024 eV f = 0.0000 <S**2> = 0.9121
-------------------------------------------------------------
1A -> 2B = 0.141693
1A -> 4B = 0.234695
1A -> 10B = -0.351016
2A -> 3B = 0.253996
2A -> 5B = 0.854704
-------------------------------------------------------------
Excitation n. 8: 16.177805 eV f = 0.0000 <S**2> = 0.9012
-------------------------------------------------------------
1A -> 3B = -0.322089
1A -> 5B = -0.814560
2A -> 2B = -0.139840
2A -> 4B = -0.234329
2A -> 10B = 0.389144
-------------------------------------------------------------
Excitation n. 9: 16.180143 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.150789
1A -> 9B = 0.591329
2A -> 6B = -0.778677
2A -> 7B = -0.126246
-------------------------------------------------------------
Excitation n. 10: 16.180143 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.591329
1A -> 9B = -0.150789
2A -> 6B = -0.126246
2A -> 7B = 0.778677
-------------------------------------------------------------
Excitation n. 11: 16.281651 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.142131
1A -> 7B = -0.706975
2A -> 8B = -0.673462
2A -> 9B = 0.144961
-------------------------------------------------------------
Excitation n. 12: 16.281651 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.706975
1A -> 7B = -0.142131
2A -> 8B = 0.144961
2A -> 9B = 0.673462
-------------------------------------------------------------
Excitation n. 13: 18.239098 eV f = 0.0000 <S**2> = 0.8993
-------------------------------------------------------------
1A -> 3B = 0.660847
1A -> 5B = -0.375703
2A -> 4B = 0.634701
2A -> 10B = 0.108960
-------------------------------------------------------------
Excitation n. 14: 18.246108 eV f = 0.0000 <S**2> = 0.8935
-------------------------------------------------------------
1A -> 4B = -0.722951
2A -> 3B = -0.595041
2A -> 5B = 0.332576
-------------------------------------------------------------
Excitation n. 15: 23.150547 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.267512
1A -> 7B = 0.637321
2A -> 8B = -0.499316
2A -> 9B = 0.522224
-------------------------------------------------------------
Excitation n. 16: 23.150547 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.637321
1A -> 7B = 0.267512
2A -> 8B = -0.522224
2A -> 9B = -0.499316
-------------------------------------------------------------
Excitation n. 17: 23.270665 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.211358
1A -> 9B = 0.761237
2A -> 6B = 0.606772
-------------------------------------------------------------
Excitation n. 18: 23.270665 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.761237
1A -> 9B = -0.211358
2A -> 7B = -0.606772
-------------------------------------------------------------
Excitation n. 19: 24.579569 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 5B = 0.405540
2A -> 10B = 0.908130
-------------------------------------------------------------
Excitation n. 20: 25.112132 eV f = 0.0000 <S**2> = 0.9939
-------------------------------------------------------------
1A -> 10B = 0.928029
2A -> 5B = 0.355555
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 = -0.9991898692
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.484 seconds
Total CPU time for QuAcK = 17.678 seconds
Reference in New Issue Copy Permalink