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sfBSE/output/H2/BSE/h2_bse_37.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000106 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.635131 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 4.3463700886
------------------
Nuclear repulsion energy = 0.2300770481
------------------
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 = 1.172 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8714858351 | -0.4464701442 | 1.000000 |
| 2 | -0.9068659630 | -0.4250279273 | 0.045424 |
| 3 | -0.9351815202 | -0.4569941594 | 0.059230 |
| 4 | -0.9698067609 | -0.5149303050 | 0.053827 |
| 5 | -0.9913328606 | -0.5646188549 | 0.033816 |
| 6 | -0.9989147251 | -0.5932934854 | 0.017204 |
| 7 | -1.0008829147 | -0.6074914245 | 0.008039 |
| 8 | -1.0013312280 | -0.6142150864 | 0.003652 |
| 9 | -1.0014281343 | -0.6173543501 | 0.001647 |
| 10 | -1.0014486464 | -0.6188100675 | 0.000743 |
| 11 | -1.0014529513 | -0.6194820981 | 0.000336 |
| 12 | -1.0014538517 | -0.6197913640 | 0.000152 |
| 13 | -1.0014540397 | -0.6199333689 | 0.000069 |
| 14 | -1.0014540789 | -0.6199984703 | 0.000031 |
| 15 | -1.0014540871 | -0.6200282828 | 0.000014 |
| 16 | -1.0014540888 | -0.6200419244 | 0.000007 |
| 17 | -1.0014540892 | -0.6200481633 | 0.000003 |
| 18 | -1.0014540892 | -0.6200510154 | 0.000001 |
| 19 | -1.0014540893 | -0.6200523190 | 0.000001 |
| 20 | -1.0014540893 | -0.6200529146 | 0.000000 |
| 21 | -1.0014540893 | -0.6200531868 | 0.000000 |
| 22 | -1.0014540893 | -0.6200533111 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4640789823 au
One-electron a energy: -0.7320394911 au
One-electron b energy: -0.7320394911 au
Kinetic energy: 0.9893321923 au
Kinetic a energy: 0.4946660961 au
Kinetic b energy: 0.4946660961 au
Potential energy: -2.4534111746 au
Potential a energy: -1.2267055873 au
Potential b energy: -1.2267055873 au
-------------------------------------------------
Two-electron energy: 0.2325478449 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2325478449 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8526011560 au
Hartree aa energy: 0.3100266556 au
Hartree ab energy: 0.2325478449 au
Hartree bb energy: 0.3100266556 au
Exchange energy: -0.6200533111 au
Exchange a energy: -0.3100266556 au
Exchange b energy: -0.3100266556 au
-------------------------------------------------
Electronic energy: -1.2315311374 au
Nuclear repulsion: 0.2300770481 au
UHF energy: -1.0014540893 au
-------------------------------------------------
UHF HOMO a energy: -13.591859 eV
UHF LUMO a energy: 1.464666 eV
UHF HOMOa-LUMOa gap: 15.056526 eV
-------------------------------------------------
UHF HOMO b energy: -13.591859 eV
UHF LUMO b energy: 1.464666 eV
UHF HOMOb-LUMOb gap : 15.056526 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.199577
<S**2> (exact) : 0.000000
<S**2> : 0.959535
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00536355 0.15740706 -0.10234679 -0.08194375 0.00000000
2 -0.00580598 0.00209381 -0.25309650 0.02308939 0.00000000
3 -0.00592539 0.03660913 2.67809788 -0.16977255 0.00000000
4 -0.00202182 0.14416381 -2.17880890 0.52424474 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.43359450
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.44901214
7 0.00063421 -0.00290783 0.04282668 0.10522573 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.56536162
9 0.00000000 0.00000000 0.00000000 0.00000000 1.62102233
10 -0.00227061 0.00272523 -0.14921945 -0.38289894 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.88066351
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.91197791
13 0.00222955 -0.01585699 0.10452714 0.25708251 0.00000000
14 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00100924
17 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00104513
19 0.00065235 -0.00061881 -0.02288321 -0.00036050 0.00000000
20 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00587174
23 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00608053
25 0.00104663 -0.00258202 -0.28208544 0.02509703 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.63126800
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.29234999
28 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.28231163
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.28271518
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.65371446
33 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.29276790
35 0.00090069 -0.00290752 0.06148712 0.15372405 0.00000000
36 0.04823763 -0.73891679 0.00504405 -0.00089312 0.00000000
37 -0.00444922 -0.02104073 -0.00979214 -0.36787050 0.00000000
38 -0.01445554 0.77673571 0.14103107 3.05204596 0.00000000
39 -0.00742685 -0.92542641 0.30833373 -2.05479901 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.26462345
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.27403286
42 -0.00048357 0.00414570 -0.06141915 -0.06454524 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.96381440
44 0.00000000 0.00000000 0.00000000 0.00000000 0.99808546
45 -0.00038934 -0.01624616 0.22803004 0.23050181 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.49602377
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.51366125
48 -0.00397560 0.00607105 -0.14690610 -0.13485875 0.00000000
49 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00190441
52 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00197212
54 0.00019049 -0.00834534 -0.00265289 -0.02382579 0.00000000
55 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01039303
58 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01076259
60 0.00143080 -0.07867705 -0.00943641 -0.33085375 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.38682635
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.17914528
63 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.17299400
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.17367620
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.40058102
68 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.17985174
70 -0.00029380 0.00633058 -0.09061020 -0.09348866 0.00000000
6 7 8 9 10
1 0.00000000 0.07257275 0.00000000 0.00000000 0.31405279
2 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
3 0.00000000 0.29781763 0.00000000 0.00000000 -0.84762384
4 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
5 0.44901214 0.00000000 0.03783054 0.36033174 0.00000000
6 0.43359450 0.00000000 -0.36033174 0.03783054 0.00000000
7 0.00000000 -0.44386688 0.00000000 0.00000000 0.56698231
8 -1.62102233 0.00000000 -0.13637697 -1.29897574 0.00000000
9 -1.56536162 0.00000000 1.29897574 -0.13637697 0.00000000
10 0.00000000 1.58842639 0.00000000 0.00000000 -2.06243939
11 0.91197791 0.00000000 0.08277846 0.78845580 0.00000000
12 0.88066351 0.00000000 -0.78845580 0.08277846 0.00000000
13 0.00000000 -0.96667766 0.00000000 0.00000000 1.37865316
14 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00104513 0.00000000 0.00040834 0.00388943 0.00000000
17 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
18 -0.00100924 0.00000000 -0.00388943 0.00040834 0.00000000
19 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
20 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00608053 0.00000000 -0.00229016 -0.02181350 0.00000000
23 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
24 0.00587174 0.00000000 0.02181350 -0.00229016 0.00000000
25 0.00000000 -0.01728515 0.00000000 0.00000000 0.05433017
26 0.65371446 0.00000000 0.05485445 0.52248263 0.00000000
27 0.28231163 0.00000000 -0.23366133 0.02453165 0.00000000
28 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
29 0.29234999 0.00000000 0.02453165 0.23366133 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29276790 0.00000000 0.02438445 0.23225921 0.00000000
32 0.63126800 0.00000000 -0.52248263 0.05485445 0.00000000
33 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
34 0.28271518 0.00000000 -0.23225921 0.02438445 0.00000000
35 0.00000000 -0.64354857 0.00000000 0.00000000 0.81370454
36 0.00000000 0.13636703 0.00000000 0.00000000 -0.21505691
37 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
38 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
39 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
40 0.27403286 0.00000000 -0.07183822 -0.68425123 0.00000000
41 0.26462345 0.00000000 0.68425123 -0.07183822 0.00000000
42 0.00000000 0.37758497 0.00000000 0.00000000 0.68562795
43 -0.99808546 0.00000000 0.26161787 2.49188169 0.00000000
44 -0.96381440 0.00000000 -2.49188169 0.26161787 0.00000000
45 0.00000000 -1.36398617 0.00000000 0.00000000 -2.51088082
46 0.51366125 0.00000000 -0.14341938 -1.36605392 0.00000000
47 0.49602377 0.00000000 1.36605392 -0.14341938 0.00000000
48 0.00000000 0.75801034 0.00000000 0.00000000 1.57177648
49 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00197212 0.00000000 0.00022809 0.00217251 0.00000000
52 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
53 0.00190441 0.00000000 -0.00217251 0.00022809 0.00000000
54 0.00000000 -0.00825193 0.00000000 0.00000000 -0.00815155
55 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01076259 0.00000000 -0.00122748 -0.01169164 0.00000000
58 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
59 -0.01039303 0.00000000 0.01169164 -0.00122748 0.00000000
60 0.00000000 -0.05909381 0.00000000 0.00000000 -0.03366948
61 0.40058102 0.00000000 -0.10465009 -0.99678072 0.00000000
62 0.17299400 0.00000000 0.44577389 -0.04680094 0.00000000
63 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
64 0.17914528 0.00000000 -0.04680094 -0.44577389 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.17985174 0.00000000 -0.04672744 -0.44507375 0.00000000
67 0.38682635 0.00000000 0.99678072 -0.10465009 0.00000000
68 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
69 0.17367620 0.00000000 0.44507375 -0.04672744 0.00000000
70 0.00000000 0.55026160 0.00000000 0.00000000 0.98847916
11 12 13 14 15
1 -2.64180868 1.01720432 0.00000000 0.00000000 0.00000000
2 -1.22397977 0.56159135 0.00000000 0.00000000 0.00000000
3 6.19604271 -2.66689286 0.00000000 0.00000000 0.00000000
4 -0.61629437 0.43085121 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 2.02384669 0.06472020 0.22489755
6 0.00000000 0.00000000 -0.06472020 2.02384669 0.82085059
7 -0.07075161 -0.23663217 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -7.68531723 -0.24576728 -0.85464699
9 0.00000000 0.00000000 0.24576728 -7.68531723 -3.11936473
10 0.25827235 0.87724955 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 1.43757494 0.04597193 0.18192465
12 0.00000000 0.00000000 -0.04597193 1.43757494 0.66400436
13 -0.03963832 -0.32155331 0.00000000 0.00000000 0.00000000
14 -0.05240862 0.02576675 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01612921 -0.00051579 0.01215534
17 -0.05240862 0.02576675 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00051579 -0.01612921 0.04436563
19 -0.05653950 0.01047185 0.00000000 0.00000000 0.00000000
20 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.10820546 0.00346028 -0.08502742
23 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.00346028 0.10820546 -0.31034044
25 -0.86709451 0.47092761 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 2.99120209 0.09565508 0.33160251
27 0.00000000 0.00000000 -0.04277825 1.33770624 0.54126781
28 -0.04832021 -0.15259946 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 1.33770624 0.04277825 0.14829715
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 1.33992629 0.04284925 0.14727253
32 0.00000000 0.00000000 -0.09565508 2.99120209 1.21031162
33 -0.04832021 -0.15259946 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 -0.04284925 1.33992629 0.53752804
35 -0.10608417 -0.34362437 0.00000000 0.00000000 0.00000000
36 -1.01509010 -2.73893374 0.00000000 0.00000000 0.00000000
37 -0.36750357 -1.26915393 0.00000000 0.00000000 0.00000000
38 2.01694125 6.34297872 0.00000000 0.00000000 0.00000000
39 -0.02547723 -0.64039554 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.69747396 0.02230439 -0.53300681
41 0.00000000 0.00000000 -0.02230439 0.69747396 -1.94541449
42 0.22788292 -0.08470943 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -2.63286012 -0.08419573 2.01365684
44 0.00000000 0.00000000 0.08419573 -2.63286012 7.34961941
45 -0.83845451 0.31830603 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.40392650 0.01291709 -0.37652249
47 0.00000000 0.00000000 -0.01291709 0.40392650 -1.37426446
48 0.31332832 -0.15914192 0.00000000 0.00000000 0.00000000
49 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.03149395 0.00100714 0.00083612
52 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.00100714 0.03149395 0.00305175
54 -0.02871025 -0.05357059 0.00000000 0.00000000 0.00000000
55 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.20778595 -0.00664475 -0.00694679
58 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00664475 -0.20778595 -0.02535500
60 -0.23682666 -0.97806003 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 1.03239406 0.03301473 -0.78652397
62 0.00000000 0.00000000 -0.01476464 0.46170066 -1.28382654
63 0.14814743 -0.05200655 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.46170066 0.01476464 -0.35174421
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.46602406 0.01490289 -0.35179694
67 0.00000000 0.00000000 -0.03301473 1.03239406 -2.87072342
68 0.14814743 -0.05200655 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -0.01490289 0.46602406 -1.28401898
70 0.33232999 -0.12025493 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.13986813 0.39274415 -0.11756232 0.00000000
2 0.00000000 0.01224754 0.09791695 -0.06426530 0.00000000
3 0.00000000 0.13612544 -0.74504748 0.51983689 0.00000000
4 0.00000000 0.23053276 0.33206461 -0.02583025 0.00000000
5 -0.82085059 0.00000000 0.00000000 0.00000000 -0.29184493
6 0.22489755 0.00000000 0.00000000 0.00000000 0.04806631
7 0.00000000 2.06237817 0.53966409 -0.88828415 0.00000000
8 3.11936473 0.00000000 0.00000000 0.00000000 1.11505826
9 -0.85464699 0.00000000 0.00000000 0.00000000 -0.18364800
10 0.00000000 -7.81896545 -2.14185917 3.40065828 0.00000000
11 -0.66400436 0.00000000 0.00000000 0.00000000 -0.23379768
12 0.18192465 0.00000000 0.00000000 0.00000000 0.03850604
13 0.00000000 1.67269950 0.65960425 -0.55416111 0.00000000
14 0.00000000 -0.04311982 0.04019655 -0.03516934 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.04436563 0.00000000 0.00000000 0.00000000 -0.10774158
17 0.00000000 -0.04311982 0.04019655 -0.03516934 0.00000000
18 0.01215534 0.00000000 0.00000000 0.00000000 0.01774484
19 0.00000000 0.07079330 -0.05249065 0.05251200 0.00000000
20 0.00000000 0.22469685 -0.12461017 0.13245077 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31034044 0.00000000 0.00000000 0.00000000 0.76886265
23 0.00000000 0.22469685 -0.12461017 0.13245077 0.00000000
24 -0.08502742 0.00000000 0.00000000 0.00000000 -0.12663023
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31 -0.04981750 0.69755101 0.00000000 0.00000000 0.00000000
32 -1.53405538 -0.10955873 0.00000000 0.00000000 0.00000000
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34 -0.69755101 -0.04981750 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.21812854 -53.50341503 55.47668086
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38 0.00000000 0.00000000 -0.21614117 31.51106522 -32.95815973
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43 -0.62391618 8.73615400 0.00000000 0.00000000 0.00000000
44 -8.73615400 -0.62391618 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 7.81636650 0.22312011 -0.06576590
46 0.04739271 -0.66359875 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -0.73543630 -0.00550123 0.06586533
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51 0.00099634 -0.01395084 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.02074192 -3.46269697 3.57245266
53 0.01395084 0.00099634 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00569756 -3.46250508 3.60240128
55 0.00000000 0.00000000 0.01275174 -3.22775837 3.42611741
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00096094 0.01345515 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01275174 -3.22775837 3.42611741
59 -0.01345515 -0.00096094 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.06041859 -3.27461215 3.33204331
61 0.34881865 -4.88420325 0.00000000 0.00000000 0.00000000
62 2.18428209 0.15599644 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.91471951 -0.03996009 0.00947328
64 0.15599644 -2.18428209 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.15636998 -2.18951240 0.00000000 0.00000000 0.00000000
67 4.88420325 0.34881865 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.91471951 -0.03996009 0.00947328
69 2.18951240 0.15636998 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.28353168 -0.08367350 0.04379903
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.04823763 0.73891679 0.00504405 -0.00089312 0.00000000
2 -0.00444922 0.02104073 -0.00979214 -0.36787050 0.00000000
3 -0.01445554 -0.77673571 0.14103107 3.05204596 0.00000000
4 -0.00742685 0.92542641 0.30833373 -2.05479901 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01019759
7 0.00048357 0.00414570 0.06141915 0.06454524 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03714178
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13 0.00397560 0.00607105 0.14690610 0.13485875 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00274055
17 0.00023438 0.00880924 -0.00199404 -0.02606331 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007339
19 0.00019049 0.00834534 -0.00265289 -0.02382579 0.00000000
20 0.00013163 0.07700707 -0.01928749 -0.32425112 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01495620
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.55666647
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28 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24894882
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.01490683
33 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
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58 0.00048705 0.00297747 -0.27816608 0.01107233 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00022627
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01087923
63 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
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70 -0.00090069 -0.00290752 -0.06148712 -0.15372405 0.00000000
6 7 8 9 10
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2 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
3 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
4 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
5 0.01019759 0.00000000 -0.45925857 -0.51229097 0.00000000
6 0.38080912 0.00000000 -0.51229097 0.45925857 0.00000000
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9 -1.38698712 0.00000000 1.86564297 -1.67251147 0.00000000
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26 0.01490683 0.00000000 -0.66902341 -0.74627818 0.00000000
27 0.24894882 0.00000000 -0.33374575 0.29919636 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00669283 0.00000000 -0.29872644 -0.33322156 0.00000000
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37 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
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39 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
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43 -0.06032314 0.00000000 -0.87185191 -0.97252810 0.00000000
44 -2.25264989 0.00000000 -0.97252810 0.87185191 0.00000000
45 0.00000000 -1.58842639 0.00000000 0.00000000 2.06243939
46 0.03393746 0.00000000 0.52919903 0.59030773 0.00000000
47 1.26732797 0.00000000 0.59030773 -0.52919903 0.00000000
48 0.00000000 0.96667766 0.00000000 0.00000000 -1.37865316
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54 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
55 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
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59 -0.00844979 0.00000000 0.01633151 -0.01464088 0.00000000
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69 0.40684422 0.00000000 0.17388978 -0.15588870 0.00000000
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11 12 13 14 15
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2 -0.36750357 -1.26915393 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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68 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170
69 0.69804758 0.04229388 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.62665177 -0.08478830 0.04194172
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49949163
2 0.05382550
3 0.25239122
4 0.35219241
5 0.45160312
6 0.45160312
7 0.46831534
8 0.57890535
9 0.57890535
10 0.78947633
11 1.12034444
12 1.23807611
13 1.81223015
14 1.81223015
15 1.89138521
16 1.89138521
17 1.89268541
18 1.93843925
19 2.01634765
20 2.03298696
21 2.03298696
22 2.06619429
23 2.06619429
24 2.11376006
25 2.11376006
26 2.21034590
27 2.21034590
28 2.63761967
29 3.09084108
30 3.16248867
31 4.42005277
32 4.43114653
33 4.43114653
34 4.49720545
35 4.49720545
36 4.68927684
37 6.05423248
38 6.05423248
39 6.05426994
40 6.05426994
41 6.05560165
42 6.05632344
43 6.05632344
44 6.08550673
45 6.08550673
46 6.08556479
47 6.08556479
48 6.09097054
49 6.09097054
50 6.13645310
51 8.04934922
52 8.08911191
53 8.08911191
54 8.11893995
55 8.11893995
56 8.16407553
57 8.16407553
58 8.21611718
59 8.21611718
60 8.52296345
61 9.65776622
62 9.66316166
63 9.70013534
64 9.70013534
65 9.71909673
66 9.75100995
67 9.75100995
68 9.88808752
69 22.32838755
70 22.86006697
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49949163
2 0.05382550
3 0.25239122
4 0.35219241
5 0.45160312
6 0.45160312
7 0.46831534
8 0.57890535
9 0.57890535
10 0.78947633
11 1.12034444
12 1.23807611
13 1.81223015
14 1.81223015
15 1.89138521
16 1.89138521
17 1.89268541
18 1.93843925
19 2.01634765
20 2.03298696
21 2.03298696
22 2.06619429
23 2.06619429
24 2.11376006
25 2.11376006
26 2.21034590
27 2.21034590
28 2.63761967
29 3.09084108
30 3.16248867
31 4.42005277
32 4.43114653
33 4.43114653
34 4.49720545
35 4.49720545
36 4.68927684
37 6.05423248
38 6.05423248
39 6.05426994
40 6.05426994
41 6.05560165
42 6.05632344
43 6.05632344
44 6.08550673
45 6.08550673
46 6.08556479
47 6.08556479
48 6.09097054
49 6.09097054
50 6.13645310
51 8.04934922
52 8.08911191
53 8.08911191
54 8.11893995
55 8.11893995
56 8.16407553
57 8.16407553
58 8.21611718
59 8.21611718
60 8.52296345
61 9.65776622
62 9.66316166
63 9.70013534
64 9.70013534
65 9.71909673
66 9.75100995
67 9.75100995
68 9.88808752
69 22.32838755
70 22.86006697
Total CPU time for UHF = 1.934 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.876 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 | 0.558925 | 15.209123 |
| 2 | 0.567175 | 15.433611 |
| 3 | 0.788833 | 21.465231 |
| 4 | 0.798544 | 21.729477 |
| 5 | 0.853948 | 23.237104 |
| 6 | 0.858383 | 23.357793 |
| 7 | 0.980356 | 26.676858 |
| 8 | 0.980356 | 26.676858 |
| 9 | 0.997186 | 27.134806 |
| 10 | 1.005888 | 27.371600 |
| 11 | 1.005888 | 27.371600 |
| 12 | 1.024134 | 27.868100 |
| 13 | 1.098602 | 29.894487 |
| 14 | 1.098602 | 29.894487 |
| 15 | 1.104622 | 30.058289 |
| 16 | 1.104622 | 30.058289 |
| 17 | 1.313578 | 35.744284 |
| 18 | 1.318812 | 35.886710 |
| 19 | 1.675178 | 45.583910 |
| 20 | 1.685981 | 45.877876 |
-------------------------------------------------------------
*** 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| -13.591859 -13.591859| 0.097013 0.097013| 0.958502 0.958502| -13.498872 -13.498872|
| 2| 1.464666 1.464666| -0.854419 -0.854419| 0.978018 0.978018| 0.629029 0.629029|
| 3| 6.867915 6.867915| -0.170472 -0.170472| 0.993135 0.993135| 6.698613 6.698613|
| 4| 9.583644 9.583644| -0.963213 -0.963213| 0.967899 0.967899| 8.651350 8.651350|
| 5| 12.288747 12.288747| -0.406158 -0.406158| 0.985819 0.985819| 11.888349 11.888349|
| 6| 12.288747 12.288747| -0.406158 -0.406158| 0.985819 0.985819| 11.888349 11.888349|
| 7| 12.743509 12.743509| -0.693079 -0.693079| 0.964006 0.964006| 12.075377 12.075377|
| 8| 15.752817 15.752817| -0.621990 -0.621990| 0.974463 0.974463| 15.146711 15.146711|
| 9| 15.752817 15.752817| -0.621990 -0.621990| 0.974463 0.974463| 15.146711 15.146711|
| 10| 21.482745 21.482745| -0.775627 -0.775627| 0.936370 0.936370| 20.756471 20.756471|
| 11| 30.486125 30.486125| -0.904347 -0.904347| 0.380395 0.380395| 30.142116 30.142116|
| 12| 33.689767 33.689767| -0.995767 -0.995767| 0.466918 0.466918| 33.224826 33.224826|
| 13| 49.313294 49.313294| -0.811910 -0.811910| 0.868802 0.868802| 48.607905 48.607905|
| 14| 49.313294 49.313294| -0.811910 -0.811910| 0.868802 0.868802| 48.607905 48.607905|
| 15| 51.467213 51.467213| -0.976681 -0.976681| 0.373049 0.373049| 51.102863 51.102863|
| 16| 51.467213 51.467213| -0.976681 -0.976681| 0.373049 0.373049| 51.102863 51.102863|
| 17| 51.502593 51.502593| -0.701800 -0.701800| 0.849916 0.849916| 50.906122 50.906122|
| 18| 52.747619 52.747619| -0.764032 -0.764032| 0.817107 0.817107| 52.123323 52.123323|
| 19| 54.867614 54.867614| -0.921794 -0.921794| 0.715579 0.715579| 54.207998 54.207998|
| 20| 55.320393 55.320393| -0.451186 -0.451186| 0.888100 0.888100| 54.919694 54.919694|
| 21| 55.320393 55.320393| -0.451186 -0.451186| 0.888100 0.888100| 54.919694 54.919694|
| 22| 56.224010 56.224010| -0.633155 -0.633155| 0.947996 0.947996| 55.623782 55.623782|
| 23| 56.224010 56.224010| -0.633155 -0.633155| 0.947996 0.947996| 55.623782 55.623782|
| 24| 57.518341 57.518341| -0.734920 -0.734920| 0.943205 0.943205| 56.825160 56.825160|
| 25| 57.518341 57.518341| -0.734920 -0.734920| 0.943205 0.943205| 56.825160 56.825160|
| 26| 60.146576 60.146576| -1.090141 -1.090141| 0.688510 0.688510| 59.396003 59.396003|
| 27| 60.146576 60.146576| -1.090141 -1.090141| 0.688510 0.688510| 59.396003 59.396003|
| 28| 71.773287 71.773287| -0.887277 -0.887277| 0.513697 0.513697| 71.317496 71.317496|
| 29| 84.106070 84.106070| 0.065134 0.065134| 0.687988 0.687988| 84.150881 84.150881|
| 30| 86.055700 86.055700| -0.185019 -0.185019| 0.604906 0.604906| 85.943781 85.943781|
| 31| 120.275762 120.275762| -0.311215 -0.311215| 0.289851 0.289851| 120.185556 120.185556|
| 32| 120.577639 120.577639| -0.699808 -0.699808| 0.758024 0.758024| 120.047168 120.047168|
| 33| 120.577639 120.577639| -0.699808 -0.699808| 0.758024 0.758024| 120.047168 120.047168|
| 34| 122.375194 122.375194| -0.818447 -0.818447| 0.790672 0.790672| 121.728071 121.728071|
| 35| 122.375194 122.375194| -0.818447 -0.818447| 0.790672 0.790672| 121.728071 121.728071|
| 36| 127.601722 127.601722| -1.039009 -1.039009| 0.899735 0.899735| 126.666889 126.666889|
| 37| 164.744057 164.744057| -0.888079 -0.888079| 0.952644 0.952644| 163.898033 163.898033|
| 38| 164.744057 164.744057| -0.888079 -0.888079| 0.952644 0.952644| 163.898033 163.898033|
| 39| 164.745077 164.745077| -0.890051 -0.890051| 0.953147 0.953147| 163.896727 163.896727|
| 40| 164.745077 164.745077| -0.890051 -0.890051| 0.953147 0.953147| 163.896727 163.896727|
| 41| 164.781314 164.781314| -0.783428 -0.783428| 0.942693 0.942693| 164.042782 164.042782|
| 42| 164.800955 164.800955| -0.857223 -0.857223| 0.949861 0.949861| 163.986712 163.986712|
| 43| 164.800955 164.800955| -0.857223 -0.857223| 0.949861 0.949861| 163.986712 163.986712|
| 44| 165.595073 165.595073| -0.926172 -0.926172| 0.950592 0.950592| 164.714661 164.714661|
| 45| 165.595073 165.595073| -0.926172 -0.926172| 0.950592 0.950592| 164.714661 164.714661|
| 46| 165.596653 165.596653| -0.927760 -0.927760| 0.951099 0.951099| 164.714261 164.714261|
| 47| 165.596653 165.596653| -0.927760 -0.927760| 0.951099 0.951099| 164.714261 164.714261|
| 48| 165.743751 165.743751| -0.905408 -0.905408| 0.901169 0.901169| 164.927825 164.927825|
| 49| 165.743751 165.743751| -0.905408 -0.905408| 0.901169 0.901169| 164.927825 164.927825|
| 50| 166.981394 166.981394| -0.955482 -0.955482| 0.939015 0.939015| 166.084182 166.084182|
| 51| 219.033949 219.033949| -1.752499 -1.752499| 0.851598 0.851598| 217.541524 217.541524|
| 52| 220.115947 220.115947| -2.128382 -2.128382| 0.832357 0.832357| 218.344372 218.344372|
| 53| 220.115947 220.115947| -2.128382 -2.128382| 0.832357 0.832357| 218.344372 218.344372|
| 54| 220.927609 220.927609| -2.323709 -2.323709| 0.865759 0.865759| 218.915837 218.915837|
| 55| 220.927609 220.927609| -2.323709 -2.323709| 0.865759 0.865759| 218.915837 218.915837|
| 56| 222.155811 222.155811| -2.424242 -2.424242| 0.858518 0.858518| 220.074556 220.074556|
| 57| 222.155811 222.155811| -2.424242 -2.424242| 0.858518 0.858518| 220.074556 220.074556|
| 58| 223.571936 223.571936| -2.592660 -2.592660| 0.827920 0.827920| 221.425421 221.425421|
| 59| 223.571936 223.571936| -2.592660 -2.592660| 0.827920 0.827920| 221.425421 221.425421|
| 60| 231.921649 231.921649| 0.147767 0.147767| 0.071708 0.071708| 231.932245 231.932245|
| 61| 262.801205 262.801205| -2.760970 -2.760970| 0.792087 0.792087| 260.614277 260.614277|
| 62| 262.948022 262.948022| -1.771505 -1.771505| 0.871079 0.871079| 261.404900 261.404900|
| 63| 263.954127 263.954127| -1.826383 -1.826383| 0.895493 0.895493| 262.318614 262.318614|
| 64| 263.954127 263.954127| -1.826383 -1.826383| 0.895493 0.895493| 262.318614 262.318614|
| 65| 264.470093 264.470093| -3.151310 -3.151310| 0.661566 0.661566| 262.385294 262.385294|
| 66| 265.338496 265.338496| -1.931469 -1.931469| 0.837137 0.837137| 263.721592 263.721592|
| 67| 265.338496 265.338496| -1.931469 -1.931469| 0.837137 0.837137| 263.721592 263.721592|
| 68| 269.068567 269.068567| -2.158912 -2.158912| 0.862324 0.862324| 267.206885 267.206885|
| 69| 607.586373 607.586373| -0.895048 -0.895048| 0.971335 0.971335| 606.716981 606.716981|
| 70| 622.054107 622.054107| -3.302905 -3.302905| 0.347245 0.347245| 620.907188 620.907188|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.498872 eV
UG0W0 LUMO energy: 0.629029 eV
UG0W0 HOMO-LUMO gap : 14.127901 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.030748 au
RPA@UG0W0 correlation energy: -0.029294 au
GM@UG0W0 total energy : -1.057188 au
GM@UG0W0 correlation energy: -0.055733 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.298058 | 8.110581 |
| 2 | 0.308378 | 8.391394 |
| 3 | 0.474089 | 12.900623 |
| 4 | 0.487072 | 13.253907 |
| 5 | 0.584280 | 15.899082 |
| 6 | 0.584280 | 15.899082 |
| 7 | 0.608128 | 16.548012 |
| 8 | 0.610909 | 16.623678 |
| 9 | 0.610909 | 16.623678 |
| 10 | 0.614677 | 16.726218 |
| 11 | 0.628466 | 17.101429 |
| 12 | 0.648591 | 17.649074 |
| 13 | 0.816108 | 22.207442 |
| 14 | 0.816108 | 22.207442 |
| 15 | 0.821583 | 22.356419 |
| 16 | 0.821583 | 22.356419 |
| 17 | 0.982844 | 26.744560 |
| 18 | 0.991309 | 26.974880 |
| 19 | 1.252301 | 34.076837 |
| 20 | 1.256604 | 34.193930 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
2 -0.000000 -0.000000 -0.908489 0.825353 0.169680
3 -0.000000 -0.000000 -0.506319 0.256359 0.081025
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 0.000000 0.000000 0.000000
6 0.000000 0.000000 -0.000000 0.000000 0.000000
7 0.000000 -0.000000 0.671192 0.450498 0.182640
8 0.911053 -0.978194 -0.000000 1.786881 0.727748
9 0.978194 0.911053 0.000000 1.786881 0.727748
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
11 -0.000000 0.000000 -0.636275 0.404845 0.169621
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.028487 0.104921 0.000000 0.011820 0.006431
14 -0.104921 0.028487 -0.000000 0.011820 0.006431
15 0.000000 0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
18 -0.000000 0.000000 0.254405 0.064722 0.042773
19 0.000000 0.000000 -0.026874 0.000722 0.000603
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.110581 eV f = 0.0000 <S**2> = 0.2091
-------------------------------------------------------------
1A -> 2A = -0.698092
1B -> 2B = 0.698092
-------------------------------------------------------------
Excitation n. 2: 8.391394 eV f = 0.1697 <S**2> = 0.1749
-------------------------------------------------------------
1A -> 2A = 0.697382
1B -> 2B = 0.697382
-------------------------------------------------------------
Excitation n. 3: 12.900623 eV f = 0.0810 <S**2> = 1.0531
-------------------------------------------------------------
1A -> 3A = -0.695154
1B -> 3B = 0.695154
-------------------------------------------------------------
Excitation n. 4: 13.253907 eV f = 0.0000 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 3A = -0.703255
1B -> 3B = -0.703255
-------------------------------------------------------------
Excitation n. 5: 15.899082 eV f = 0.0000 <S**2> = 1.1019
-------------------------------------------------------------
1A -> 5A = 0.681670
1A -> 8A = 0.148181
1B -> 5B = -0.445295
1B -> 6B = 0.519464
1B -> 9B = -0.174636
-------------------------------------------------------------
Excitation n. 6: 15.899082 eV f = 0.0000 <S**2> = 1.1019
-------------------------------------------------------------
1A -> 6A = 0.681670
1A -> 9A = 0.148181
1B -> 5B = -0.519464
1B -> 6B = -0.445295
1B -> 8B = -0.174636
-------------------------------------------------------------
Excitation n. 7: 16.548012 eV f = 0.1826 <S**2> = 1.0453
-------------------------------------------------------------
1A -> 2A = 0.106604
1A -> 3A = -0.113594
1A -> 4A = 0.497514
1A -> 7A = -0.472229
1B -> 2B = 0.106604
1B -> 3B = 0.113594
1B -> 4B = -0.497514
1B -> 7B = 0.472229
-------------------------------------------------------------
Excitation n. 8: 16.623678 eV f = 0.7277 <S**2> = 0.9156
-------------------------------------------------------------
1A -> 5A = 0.674607
1A -> 8A = 0.168068
1A -> 9A = 0.126516
1B -> 5B = 0.472903
1B -> 6B = -0.481254
1B -> 9B = 0.209512
-------------------------------------------------------------
Excitation n. 9: 16.623678 eV f = 0.7277 <S**2> = 0.9156
-------------------------------------------------------------
1A -> 6A = 0.674607
1A -> 8A = -0.126516
1A -> 9A = 0.168068
1B -> 5B = 0.481254
1B -> 6B = 0.472903
1B -> 8B = 0.209512
-------------------------------------------------------------
Excitation n. 10: 16.726218 eV f = 0.0000 <S**2> = 0.9262
-------------------------------------------------------------
1A -> 4A = 0.689097
1A -> 7A = -0.124477
1B -> 4B = 0.689097
1B -> 7B = -0.124477
-------------------------------------------------------------
Excitation n. 11: 17.101429 eV f = 0.1696 <S**2> = 0.9153
-------------------------------------------------------------
1A -> 4A = 0.492852
1A -> 7A = 0.494791
1A -> 10A = -0.103051
1B -> 4B = -0.492852
1B -> 7B = -0.494791
1B -> 10B = 0.103051
-------------------------------------------------------------
Excitation n. 12: 17.649074 eV f = 0.0000 <S**2> = 0.7816
-------------------------------------------------------------
1A -> 4A = 0.127059
1A -> 7A = 0.680825
1A -> 10A = -0.125638
1B -> 4B = 0.127059
1B -> 7B = 0.680825
1B -> 10B = -0.125638
-------------------------------------------------------------
Excitation n. 13: 22.207442 eV f = 0.0064 <S**2> = 1.0837
-------------------------------------------------------------
1A -> 5A = 0.108017
1A -> 6A = -0.181124
1A -> 8A = -0.629000
1A -> 9A = 0.243765
1B -> 6B = -0.204925
1B -> 8B = 0.602730
1B -> 9B = -0.302950
-------------------------------------------------------------
Excitation n. 14: 22.207442 eV f = 0.0064 <S**2> = 1.0837
-------------------------------------------------------------
1A -> 5A = 0.181124
1A -> 6A = 0.108017
1A -> 8A = -0.243765
1A -> 9A = -0.629000
1B -> 5B = 0.204925
1B -> 8B = -0.302950
1B -> 9B = -0.602730
-------------------------------------------------------------
Excitation n. 15: 22.356419 eV f = 0.0000 <S**2> = 0.8986
-------------------------------------------------------------
1A -> 5A = -0.101184
1A -> 6A = 0.145457
1A -> 8A = 0.653776
1A -> 9A = -0.202009
1B -> 6B = -0.174686
1B -> 8B = 0.588383
1B -> 9B = -0.349336
-------------------------------------------------------------
Excitation n. 16: 22.356419 eV f = 0.0000 <S**2> = 0.8986
-------------------------------------------------------------
1A -> 5A = 0.145457
1A -> 6A = 0.101184
1A -> 8A = -0.202009
1A -> 9A = -0.653776
1B -> 5B = -0.174686
1B -> 8B = 0.349336
1B -> 9B = 0.588383
-------------------------------------------------------------
Excitation n. 17: 26.744560 eV f = 0.0000 <S**2> = 1.1680
-------------------------------------------------------------
1A -> 7A = -0.121040
1A -> 10A = -0.691586
1B -> 7B = -0.121040
1B -> 10B = -0.691586
-------------------------------------------------------------
Excitation n. 18: 26.974880 eV f = 0.0428 <S**2> = 0.8293
-------------------------------------------------------------
1A -> 7A = 0.119566
1A -> 10A = 0.692475
1B -> 7B = -0.119566
1B -> 10B = -0.692475
-------------------------------------------------------------
Excitation n. 19: 34.076837 eV f = 0.0006 <S**2> = 1.0639
-------------------------------------------------------------
1A -> 11A = -0.691346
1A -> 12A = 0.129715
1B -> 11B = 0.691346
1B -> 12B = -0.129715
-------------------------------------------------------------
Excitation n. 20: 34.193930 eV f = 0.0000 <S**2> = 0.9531
-------------------------------------------------------------
1A -> 11A = 0.685076
1A -> 12A = -0.160908
1B -> 11B = 0.685076
1B -> 12B = -0.160908
Thomas-Reiche-Kuhn sum rule = 2.114699
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Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.0014540893
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.521 seconds
Total CPU time for QuAcK = 19.504 seconds
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