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sfBSE/output/H2/SF-BSE/h2_sf_bse_44.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000111 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.613971 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 5.0077742325
------------------
Nuclear repulsion energy = 0.1996895135
------------------
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 = 1.124 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9872702256 | -0.6305404440 | 1.000000 |
| 2 | -0.9968625185 | -0.6300587736 | 0.020997 |
| 3 | -0.9980188366 | -0.6295207438 | 0.008347 |
| 4 | -0.9981748743 | -0.6292956643 | 0.003283 |
| 5 | -0.9981969885 | -0.6292085134 | 0.001286 |
| 6 | -0.9982001983 | -0.6291748057 | 0.000503 |
| 7 | -0.9982006713 | -0.6291616935 | 0.000197 |
| 8 | -0.9982007419 | -0.6291565748 | 0.000078 |
| 9 | -0.9982007526 | -0.6291545735 | 0.000031 |
| 10 | -0.9982007542 | -0.6291537906 | 0.000012 |
| 11 | -0.9982007545 | -0.6291534844 | 0.000005 |
| 12 | -0.9982007545 | -0.6291533647 | 0.000002 |
| 13 | -0.9982007545 | -0.6291533179 | 0.000001 |
| 14 | -0.9982007545 | -0.6291532996 | 0.000000 |
| 15 | -0.9982007545 | -0.6291532924 | 0.000000 |
| 16 | -0.9982007545 | -0.6291532896 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3951152048 au
One-electron a energy: -1.3951152048 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0110582288 au
Kinetic a energy: 1.0110582288 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4061734336 au
Potential a energy: -2.4061734336 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1972249368 au
Two-electron aa energy: 0.1972249368 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8263782265 au
Hartree aa energy: 0.8263782265 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6291532896 au
Exchange a energy: -0.6291532896 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1978902680 au
Nuclear repulsion: 0.1996895135 au
UHF energy: -0.9982007545 au
-------------------------------------------------
UHF HOMO a energy: -13.025045 eV
UHF LUMO a energy: 6.624754 eV
UHF HOMOa-LUMOa gap: 19.649798 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.660338 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 0.69585270 -0.73754850 0.03576862 -0.08530033 -0.13537274
2 -0.00436308 0.00273055 0.18219587 -0.17842489 -0.05456378
3 -0.00438462 0.00272914 -1.87748739 1.92135193 0.25467914
4 -0.01509192 -0.01206880 1.29420151 -1.71944812 -0.08141595
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00019828 -0.00024349 -0.03896192 0.01593582 0.41625426
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00033826 0.00215710 0.14769834 -0.04809879 -1.50236386
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00304340 0.00275311 -0.09259043 0.02820019 0.92406708
14 0.00052757 -0.00047370 0.01579134 -0.01829019 -0.00011728
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052757 -0.00047370 0.01579134 -0.01829019 -0.00011728
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00037320 -0.00054541 0.01980405 -0.01452300 -0.00433307
20 -0.00014071 -0.00092690 0.20763183 -0.19334312 -0.03965827
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00014071 -0.00092690 0.20763183 -0.19334312 -0.03965827
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00106423 -0.00001859 0.18825822 -0.21035317 -0.01364321
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00002514 -0.00031196 -0.02470731 0.01070242 0.26889994
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 -0.00002514 -0.00031196 -0.02470731 0.01070242 0.26889994
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00013041 -0.00055601 -0.05723285 0.02204869 0.60369347
36 0.69585231 0.73754892 0.03576855 0.08530034 -0.13537269
37 -0.00436307 -0.00273054 0.18219564 0.17842513 -0.05456385
38 -0.00438466 -0.00272914 -1.87748490 -1.92135439 0.25467974
39 -0.01509191 0.01206875 1.29419927 1.71944981 -0.08141642
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00019826 -0.00024344 0.03896189 0.01593577 -0.41625421
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00033833 0.00215695 -0.14769822 -0.04809862 1.50236370
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00304332 0.00275324 0.09259036 0.02820010 -0.92406697
49 0.00052757 0.00047370 0.01579131 0.01829022 -0.00011729
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052757 0.00047370 0.01579131 0.01829022 -0.00011729
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00037320 0.00054541 0.01980403 0.01452303 -0.00433307
55 -0.00014071 0.00092690 0.20763158 0.19334340 -0.03965834
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00014071 0.00092690 0.20763158 0.19334340 -0.03965834
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00106423 0.00001859 0.18825795 0.21035343 -0.01364327
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00002515 -0.00031194 0.02470728 0.01070238 -0.26889991
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 0.00002515 -0.00031194 0.02470728 0.01070238 -0.26889991
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00013038 -0.00055595 0.05723279 0.02204862 -0.60369341
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12193286
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11131392
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.76667187
4 0.00000000 0.00000000 0.00000000 0.00000000 0.70044275
5 -0.19797786 -0.48785793 0.50238650 0.00230564 0.00000000
6 0.48785793 -0.19797786 0.00230564 -0.50238650 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.54569928
8 0.71530277 1.76265226 -1.81155001 -0.00831389 0.00000000
9 -1.76265226 0.71530277 -0.00831389 1.81155001 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.96540241
11 -0.39415275 -0.97127296 1.06643184 0.00489426 0.00000000
12 0.97127296 -0.39415275 0.00489426 -1.06643184 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.24694426
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00087956
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00081724 0.00201384 0.00227690 0.00001045 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00087956
18 -0.00201384 0.00081724 0.00001045 -0.00227690 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01160608
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09506716
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00386646 -0.00952776 -0.01079650 -0.00004955 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09506716
24 0.00952776 -0.00386646 -0.00004955 0.01079650 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03419010
26 -0.28838938 -0.71065039 0.73006396 0.00335054 0.00000000
27 0.31781251 -0.12897165 0.00149841 -0.32649453 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.35365991
29 -0.12897165 -0.31781251 0.32649453 0.00149841 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.12935058 -0.31874627 0.32545162 0.00149362 0.00000000
32 0.71065039 -0.28838938 0.00335054 -0.73006396 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.35365991
34 0.31874627 -0.12935058 0.00149362 -0.32545162 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.78693506
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12193280
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11131386
38 0.00000000 0.00000000 0.00000000 0.00000000 0.76667155
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.70044268
40 -0.19797778 -0.48785771 -0.50238676 -0.00230564 0.00000000
41 0.48785771 -0.19797778 -0.00230564 0.50238676 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.54569933
43 0.71530246 1.76265149 1.81155094 0.00831390 0.00000000
44 -1.76265149 0.71530246 0.00831390 -1.81155094 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.96540261
46 -0.39415257 -0.97127249 -1.06643234 -0.00489426 0.00000000
47 0.97127249 -0.39415257 -0.00489426 1.06643234 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.24694436
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087956
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00081724 -0.00201385 0.00227690 0.00001045 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087956
53 0.00201385 -0.00081724 0.00001045 -0.00227690 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01160607
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09506711
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00386647 0.00952776 -0.01079649 -0.00004955 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09506711
59 -0.00952776 0.00386647 -0.00004955 0.01079649 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03419007
61 -0.28838926 -0.71065008 -0.73006433 -0.00335054 0.00000000
62 0.31781238 -0.12897160 -0.00149841 0.32649470 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.35365994
64 -0.12897160 -0.31781238 -0.32649470 -0.00149841 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.12935052 -0.31874613 -0.32545179 -0.00149362 0.00000000
67 0.71065008 -0.28838926 -0.00335054 0.73006433 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.35365994
69 0.31874613 -0.12935052 -0.00149362 0.32545179 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.78693514
11 12 13 14 15
1 2.02185862 2.06551193 0.00000000 0.00000000 -0.11491728
2 0.89962861 0.96046683 0.00000000 0.00000000 0.13578143
3 -4.69632462 -4.90104623 0.00000000 0.00000000 -0.05850272
4 0.42050555 0.65600489 0.00000000 0.00000000 0.29982013
5 0.00000000 0.00000000 1.31544691 0.81165084 0.00000000
6 0.00000000 0.00000000 -0.81165084 1.31544691 0.00000000
7 0.04961583 -0.06431484 0.00000000 0.00000000 1.55401778
8 0.00000000 0.00000000 -4.99112812 -3.07960233 0.00000000
9 0.00000000 0.00000000 3.07960233 -4.99112812 0.00000000
10 -0.16856145 0.22651675 0.00000000 0.00000000 -5.87359395
11 0.00000000 0.00000000 0.91873732 0.56687497 0.00000000
12 0.00000000 0.00000000 -0.56687497 0.91873732 0.00000000
13 0.08757707 -0.03956001 0.00000000 0.00000000 1.27928499
14 0.03737246 0.04775547 0.00000000 0.00000000 -0.03369928
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01443064 -0.00890392 0.00000000
17 0.03737246 0.04775547 0.00000000 0.00000000 -0.03369928
18 0.00000000 0.00000000 0.00890392 -0.01443064 0.00000000
19 0.05236366 0.03253893 0.00000000 0.00000000 0.04158389
20 0.70132339 0.66997961 0.00000000 0.00000000 0.13642420
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.09335692 0.05760265 0.00000000
23 0.70132339 0.66997961 0.00000000 0.00000000 0.13642420
24 0.00000000 0.00000000 -0.05760265 0.09335692 0.00000000
25 0.61857693 0.75748742 0.00000000 0.00000000 -0.39181091
26 0.00000000 0.00000000 1.94522001 1.20023048 0.00000000
27 0.00000000 0.00000000 -0.53675939 0.86992884 0.00000000
28 0.03477033 -0.04536721 0.00000000 0.00000000 1.02735679
29 0.00000000 0.00000000 0.86992884 0.53675939 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.87212468 0.53811425 0.00000000
32 0.00000000 0.00000000 -1.20023048 1.94522001 0.00000000
33 0.03477033 -0.04536721 0.00000000 0.00000000 1.02735679
34 0.00000000 0.00000000 -0.53811425 0.87212468 0.00000000
35 0.07135493 -0.09440752 0.00000000 0.00000000 2.28782768
36 2.02185805 -2.06551250 0.00000000 0.00000000 0.11491770
37 0.89962834 -0.96046708 0.00000000 0.00000000 -0.13578123
38 -4.69632329 4.90104755 0.00000000 0.00000000 0.05850159
39 0.42050539 -0.65600500 0.00000000 0.00000000 -0.29982006
40 0.00000000 0.00000000 1.31544621 0.81165042 0.00000000
41 0.00000000 0.00000000 -0.81165042 1.31544621 0.00000000
42 -0.04961587 -0.06431481 0.00000000 0.00000000 1.55401502
43 0.00000000 0.00000000 -4.99112548 -3.07960070 0.00000000
44 0.00000000 0.00000000 3.07960070 -4.99112548 0.00000000
45 0.16856160 0.22651665 0.00000000 0.00000000 -5.87358337
46 0.00000000 0.00000000 0.91873679 0.56687464 0.00000000
47 0.00000000 0.00000000 -0.56687464 0.91873679 0.00000000
48 -0.08757714 -0.03955997 0.00000000 0.00000000 1.27928311
49 0.03737245 -0.04775548 0.00000000 0.00000000 0.03369933
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.01443064 0.00890393 0.00000000
52 0.03737245 -0.04775548 0.00000000 0.00000000 0.03369933
53 0.00000000 0.00000000 -0.00890393 0.01443064 0.00000000
54 0.05236365 -0.03253895 0.00000000 0.00000000 -0.04158395
55 0.70132321 -0.66997981 0.00000000 0.00000000 -0.13642427
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.09335693 -0.05760265 0.00000000
58 0.70132321 -0.66997981 0.00000000 0.00000000 -0.13642427
59 0.00000000 0.00000000 0.05760265 -0.09335693 0.00000000
60 0.61857673 -0.75748759 0.00000000 0.00000000 0.39181158
61 0.00000000 0.00000000 1.94521899 1.20022984 0.00000000
62 0.00000000 0.00000000 -0.53675910 0.86992838 0.00000000
63 -0.03477036 -0.04536719 0.00000000 0.00000000 1.02735498
64 0.00000000 0.00000000 0.86992838 0.53675910 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.87212422 0.53811397 0.00000000
67 0.00000000 0.00000000 -1.20022984 1.94521899 0.00000000
68 -0.03477036 -0.04536719 0.00000000 0.00000000 1.02735498
69 0.00000000 0.00000000 -0.53811397 0.87212422 0.00000000
70 -0.07135499 -0.09440748 0.00000000 0.00000000 2.28782359
16 17 18 19 20
1 -0.20389482 0.00000000 0.00000000 -0.10103313 0.00000000
2 -0.11009100 0.00000000 0.00000000 0.15887445 0.00000000
3 0.55570294 0.00000000 0.00000000 0.01772979 0.00000000
4 -0.04259191 0.00000000 0.00000000 0.08265738 0.00000000
5 0.00000000 -1.54733625 -0.37598257 0.00000000 -0.13987852
6 0.00000000 -0.37598257 1.54733625 0.00000000 0.18984558
7 -1.31725991 0.00000000 0.00000000 -0.62959429 0.00000000
8 0.00000000 5.87800445 1.42827857 0.00000000 0.53928793
9 0.00000000 1.42827857 -5.87800445 0.00000000 -0.73193102
10 5.03756242 0.00000000 0.00000000 2.42194023 0.00000000
11 0.00000000 -1.15614622 -0.28092848 0.00000000 -0.11840790
12 0.00000000 -0.28092848 1.15614622 0.00000000 0.16070528
13 -0.89200065 0.00000000 0.00000000 -0.50362384 0.00000000
14 -0.02511390 0.00000000 0.00000000 0.03904420 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 -0.02053692 -0.00499020 0.00000000 -0.06153573
17 -0.02511390 0.00000000 0.00000000 0.03904420 0.00000000
18 0.00000000 -0.00499020 0.02053692 0.00000000 0.08351738
19 0.03608032 0.00000000 0.00000000 -0.10806013 0.00000000
20 0.06208522 0.00000000 0.00000000 -0.40165850 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.13761199 0.03343792 0.00000000 0.44719201
23 0.06208522 0.00000000 0.00000000 -0.40165850 0.00000000
24 0.00000000 0.03343792 -0.13761199 0.00000000 -0.60693682
25 -0.35923075 0.00000000 0.00000000 0.64912521 0.00000000
26 0.00000000 -2.28580247 -0.55542025 0.00000000 -0.20457622
27 0.00000000 -0.24839148 1.02224194 0.00000000 0.12417084
28 -0.86677384 0.00000000 0.00000000 -0.41408757 0.00000000
29 0.00000000 -1.02224194 -0.24839148 0.00000000 -0.09148927
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -1.01959054 -0.24774723 0.00000000 -0.09112050
32 0.00000000 -0.55542025 2.28580247 0.00000000 0.27765443
33 -0.86677384 0.00000000 0.00000000 -0.41408757 0.00000000
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29 -0.41200294 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.41334237 0.00000000 0.00000000 0.00000000 0.00000000
32 3.53522867 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.65488464 1.63137844 0.06792741 -0.05145451
34 1.58614218 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.72996576 3.61894026 0.11665959 -0.07654246
36 0.00000000 2.45064572 -2.44384869 -54.28004904 54.45208333
37 0.00000000 -0.49131582 0.49927792 26.35442635 -26.29637984
38 0.00000000 -1.72476693 1.60917429 31.88301246 -32.32348304
39 0.00000000 -0.52203403 0.64689185 15.33545895 -15.17620976
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42 0.00000000 -1.09867901 -1.03377261 -0.06611989 -0.04323609
43 -1.65156741 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 6.77299252 6.52233683 0.24935780 0.16570248
46 0.12693785 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.48710582 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.62274305 -0.47418498 0.00022239 0.00372468
49 0.00000000 -0.08809668 0.10937557 -3.52987633 3.50473871
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00419315 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.08809668 0.10937557 -3.52987633 3.50473871
53 -0.01609061 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.17435230 0.15718399 -3.48921531 3.55047387
55 0.00000000 0.14573593 -0.14574493 -3.23682930 3.36287554
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00367135 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.14573593 -0.14574493 -3.23682930 3.36287554
59 0.01408829 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.23014151 -0.19733716 -3.31155980 3.28207459
61 0.92126932 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.58100701 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.65487949 -1.63138386 -0.06792745 -0.05145447
64 0.41200417 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.41334359 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.53523915 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.65487949 -1.63138386 -0.06792745 -0.05145447
69 -1.58614685 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.72995435 -3.61895251 -0.11665964 -0.07654238
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49323254 0.55176979 -0.02408032 0.02830458 -0.11240557
2 0.01169842 0.01951313 -0.28150007 -0.26298411 0.00836044
3 -0.50766470 -0.61141705 2.23772552 2.19754801 -0.19711993
4 0.51788551 0.78206442 -1.21031997 -1.59280180 0.12025245
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00464326 -0.00097501 0.10689386 0.00531439 0.44225145
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.01931140 0.00037674 -0.39483772 -0.01311895 -1.61208566
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.01172928 0.00208813 0.23978435 -0.00906620 0.92789822
14 0.00552449 0.00704838 -0.01710269 -0.01934644 0.00329411
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00552449 0.00704838 -0.01710269 -0.01934644 0.00329411
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00639419 0.00593756 -0.02250945 -0.01517139 0.00003767
20 0.05255344 0.05957656 -0.25641507 -0.22657658 0.01297319
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05255344 0.05957656 -0.25641507 -0.22657658 0.01297319
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.04892113 0.06403552 -0.22922300 -0.24616971 0.03366074
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00302798 -0.00062829 0.06848911 0.00420580 0.28674182
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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 -0.00302798 -0.00062829 0.06848911 0.00420580 0.28674182
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00705856 -0.00100835 0.15584691 0.00726702 0.64305117
36 0.49323219 -0.55177008 -0.02408041 -0.02830445 -0.11240565
37 0.01169841 -0.01951314 -0.28149930 0.26298496 0.00836045
38 -0.50766437 0.61141748 2.23771908 -2.19755466 -0.19712010
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.01172924 0.00208821 -0.23978441 -0.00906537 -0.92789803
49 0.00552449 -0.00704838 -0.01710263 0.01934649 0.00329411
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00552449 -0.00704838 -0.01710263 0.01934649 0.00329411
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54 0.00639419 -0.00593756 -0.02250940 0.01517146 0.00003767
55 0.05255341 -0.05957660 -0.25641441 0.22657735 0.01297320
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05255341 -0.05957660 -0.25641441 0.22657735 0.01297320
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.04892110 -0.06403556 -0.22922228 0.24617039 0.03366078
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00302797 -0.00062827 -0.06848910 0.00420603 -0.28674177
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 0.00302797 -0.00062827 -0.06848910 0.00420603 -0.28674177
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00705854 -0.00100831 -0.15584689 0.00726754 -0.64305104
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11073928
3 0.00000000 0.00000000 0.00000000 0.00000000 0.72438101
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65316235
5 0.45643522 0.34341464 -0.07303239 0.54422370 0.00000000
6 0.34341464 -0.45643522 0.54422370 0.07303239 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.60026597
8 -1.66313145 -1.25131381 0.26591722 -1.98156528 0.00000000
9 -1.25131381 1.66313145 -1.98156528 -0.26591722 0.00000000
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11 0.86587067 0.65146741 -0.14714663 1.09650911 0.00000000
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24 0.00641091 -0.00852080 -0.01102435 -0.00147942 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02822947
26 0.66637903 0.50137305 -0.10640225 0.79288961 0.00000000
27 0.22422084 -0.29801376 0.35459101 0.04758453 0.00000000
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29 0.29801376 0.22422084 -0.04758453 0.35459101 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29883394 0.22483794 -0.04744181 0.35352749 0.00000000
32 0.50137305 -0.66637903 0.79288961 0.10640225 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.39009477
34 0.22483794 -0.29883394 0.35352749 0.04744181 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.86815532
36 0.00000000 0.00000000 0.00000000 0.00000000 0.12680203
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11073926
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.72438093
39 0.00000000 0.00000000 0.00000000 0.00000000 0.65316238
40 0.45643504 0.34341451 0.07303242 -0.54422395 0.00000000
41 0.34341451 -0.45643504 -0.54422395 -0.07303242 0.00000000
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43 -1.66313081 -1.25131333 -0.26591734 1.98156619 0.00000000
44 -1.25131333 1.66313081 1.98156619 0.26591734 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.18419518
46 0.86587031 0.65146713 0.14714669 -1.09650956 0.00000000
47 0.65146713 -0.86587031 -1.09650956 -0.14714669 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.30181196
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00008835
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00182753 0.00137500 -0.00031878 0.00237550 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00008835
53 0.00137500 -0.00182753 0.00237550 0.00031878 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01176957
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09229869
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00852081 -0.00641092 0.00147942 -0.01102433 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09229869
59 -0.00641092 0.00852081 -0.01102433 -0.00147942 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02822949
61 0.66637878 0.50137286 0.10640230 -0.79288997 0.00000000
62 0.22422076 -0.29801365 -0.35459117 -0.04758455 0.00000000
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64 0.29801365 0.22422076 0.04758455 -0.35459117 0.00000000
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67 0.50137286 -0.66637878 -0.79288997 -0.10640230 0.00000000
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69 0.22483785 -0.29883383 -0.35352765 -0.04744183 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.86815544
11 12 13 14 15
1 2.08643014 2.13242364 0.00000000 0.00000000 -0.09502710
2 0.87752869 0.94503921 0.00000000 0.00000000 0.14612560
3 -4.60367182 -4.85812102 0.00000000 0.00000000 -0.09981600
4 0.32289470 0.55761875 0.00000000 0.00000000 0.29036740
5 0.00000000 0.00000000 -1.16093382 -1.04966112 0.00000000
6 0.00000000 0.00000000 1.04966112 -1.16093382 0.00000000
7 0.05659105 -0.07895865 0.00000000 0.00000000 1.55921433
8 0.00000000 0.00000000 4.38160748 3.96164101 0.00000000
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13 0.08991951 -0.05541703 0.00000000 0.00000000 1.23649275
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20 0.71987103 0.69344931 0.00000000 0.00000000 0.14839025
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28 0.03946965 -0.05510296 0.00000000 0.00000000 1.02995031
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31 0.00000000 0.00000000 -0.76888265 -0.69518711 0.00000000
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33 0.03946965 -0.05510296 0.00000000 0.00000000 1.02995031
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35 0.08198679 -0.11607189 0.00000000 0.00000000 2.29402409
36 2.08642919 -2.13242459 0.00000000 0.00000000 0.09502729
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48 -0.08991956 -0.05541701 0.00000000 0.00000000 1.23649163
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52 0.03870313 -0.05017605 0.00000000 0.00000000 0.03394810
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60 0.63515682 -0.78691700 0.00000000 0.00000000 0.38806479
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63 -0.03946967 -0.05510296 0.00000000 0.00000000 1.02994918
64 0.00000000 0.00000000 -0.76698936 -0.69347528 0.00000000
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68 -0.03946967 -0.05510296 0.00000000 0.00000000 1.02994918
69 0.00000000 0.00000000 0.69518665 -0.76888215 0.00000000
70 -0.08198684 -0.11607189 0.00000000 0.00000000 2.29402153
16 17 18 19 20
1 -0.20016055 0.00000000 0.00000000 0.00000000 0.00000000
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70 1.93978446 0.00000000 0.00000000 0.00000000 0.00000000
21 22 23 24 25
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70 1.06612415 1.17914677 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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36 0.00000000 -3.05508983 2.84835755 -54.28188040 54.45397436
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53 -0.01595994 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.19475928 -0.17461455 -3.48910447 3.55039170
55 0.00000000 -0.18699104 0.16968160 -3.23659908 3.36265086
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00357784 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.18699104 0.16968160 -3.23659908 3.36265086
59 0.01395737 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.26497015 0.22237557 -3.31133354 3.28183998
61 0.90226938 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.57410518 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.61802016 1.60505281 -0.06794990 -0.05142191
64 0.40350714 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.40481189 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.51980619 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.61802016 1.60505281 -0.06794990 -0.05142191
69 -1.57919511 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.64479869 3.55959652 -0.11670578 -0.07646859
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52200376
2 -0.47866156
3 0.24345521
4 0.25902478
5 0.39682812
6 0.44493020
7 0.44493020
8 0.51320510
9 0.51320510
10 0.68936262
11 1.07617849
12 1.17060336
13 1.79113783
14 1.79113783
15 1.84148299
16 1.85090030
17 1.85383116
18 1.85383116
19 2.05205342
20 2.05533034
21 2.05533034
22 2.06696271
23 2.06696271
24 2.07007692
25 2.07007692
26 2.10075881
27 2.10075881
28 2.36667875
29 3.06005653
30 3.09475222
31 4.41392625
32 4.41392625
33 4.45824739
34 4.45824739
35 4.51358614
36 4.54000256
37 6.05585877
38 6.05585877
39 6.05590760
40 6.05590760
41 6.05603674
42 6.05603674
43 6.05603816
44 6.05603816
45 6.05615991
46 6.05615991
47 6.05684362
48 6.05684362
49 6.06212263
50 6.07510099
51 8.08950564
52 8.11046820
53 8.11046820
54 8.12141180
55 8.12141180
56 8.12331757
57 8.12331757
58 8.13792513
59 8.13792513
60 8.25256681
61 9.63653475
62 9.65896965
63 9.69485204
64 9.69485204
65 9.71376464
66 9.71376464
67 9.74973327
68 9.76528588
69 22.50491579
70 22.57540463
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02426697
2 0.08243055
3 0.35317916
4 0.36327843
5 0.47597607
6 0.51053181
7 0.51053181
8 0.58106358
9 0.58106358
10 0.75552441
11 1.17604739
12 1.26393704
13 1.86176398
14 1.86176398
15 1.90298668
16 1.91959869
17 1.92104135
18 1.92104135
19 2.10102127
20 2.10102127
21 2.10148194
22 2.11199949
23 2.11199949
24 2.11506301
25 2.11506301
26 2.14617446
27 2.14617446
28 2.41386292
29 3.13680655
30 3.16871895
31 4.46285155
32 4.46285155
33 4.50630832
34 4.50630832
35 4.56070836
36 4.58705390
37 6.08776069
38 6.08776069
39 6.08779858
40 6.08779858
41 6.08793847
42 6.08793847
43 6.08793967
44 6.08793967
45 6.08809254
46 6.08809254
47 6.08871065
48 6.08871065
49 6.09407866
50 6.10686787
51 8.13432374
52 8.15506193
53 8.15506193
54 8.16588650
55 8.16588650
56 8.16777041
57 8.16777041
58 8.18225509
59 8.18225509
60 8.29619585
61 9.69755023
62 9.71968185
63 9.73831392
64 9.73831392
65 9.75699802
66 9.75699802
67 9.79392846
68 9.80938623
69 22.51709315
70 22.58763668
Total CPU time for UHF = 1.331 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.022 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 | 0.740517 | 20.150502 |
| 2 | 0.749125 | 20.384720 |
| 3 | 0.801472 | 21.809158 |
| 4 | 0.807793 | 21.981173 |
| 5 | 0.903331 | 24.580901 |
| 6 | 0.944525 | 25.701828 |
| 7 | 0.944525 | 25.701828 |
| 8 | 0.956626 | 26.031129 |
| 9 | 0.977723 | 26.605203 |
| 10 | 0.977723 | 26.605203 |
| 11 | 1.051669 | 28.617376 |
| 12 | 1.051669 | 28.617376 |
| 13 | 1.071530 | 29.157805 |
| 14 | 1.071530 | 29.157805 |
| 15 | 1.207508 | 32.857975 |
| 16 | 1.241767 | 33.790189 |
| 17 | 1.587272 | 43.191862 |
| 18 | 1.616613 | 43.990279 |
| 19 | 1.709160 | 46.508619 |
| 20 | 1.738880 | 47.317341 |
-------------------------------------------------------------
*** 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| -14.204446 0.660338| 0.060968 -0.779748| 0.963366 0.981948| -14.145711 -0.105333|
| 2| -13.025045 2.243049| 0.009547 -0.824783| 0.964287 0.980655| -13.015838 1.434221|
| 3| 6.624754 9.610494| -0.164160 -0.909982| 0.993797 0.972098| 6.461612 8.725903|
| 4| 7.048423 9.885310| -0.135847 -0.992503| 0.994891 0.969346| 6.913270 8.923231|
| 5| 10.798243 12.951969| -0.336826 -0.704969| 0.988621 0.974545| 10.465250 12.264944|
| 6| 12.107167 13.892278| -0.289397 -0.563050| 0.990527 0.979569| 11.820512 13.340732|
| 7| 12.107167 13.892278| -0.289397 -0.563050| 0.990527 0.979569| 11.820512 13.340732|
| 8| 13.965022 15.811545| -0.326326 -0.628529| 0.989381 0.975442| 13.642162 15.198452|
| 9| 13.965022 15.811545| -0.326326 -0.628529| 0.989381 0.975442| 13.642162 15.198452|
| 10| 18.758512 20.558866| -0.439748 -0.818559| 0.984299 0.941852| 18.325669 19.787905|
| 11| 29.284308 32.001879| 0.560057 4.029058| 0.218402 0.046325| 29.406626 32.188528|
| 12| 31.853740 34.393479| -0.648039 -0.610864| 0.784695 0.327489| 31.345227 34.193427|
| 13| 48.739343 50.661178| -0.743165 -0.926472| 0.896564 0.895429| 48.073047 49.831588|
| 14| 48.739343 50.661178| -0.743165 -0.926472| 0.896564 0.895429| 48.073047 49.831588|
| 15| 50.109305 51.782905| -0.904629 -1.064343| 0.795513 0.761935| 49.389660 50.971945|
| 16| 50.365563 52.234941| -0.732507 -0.987610| 0.639031 0.664720| 49.897468 51.578456|
| 17| 50.445315 52.274198| -0.893851 -1.084584| 0.934443 0.918743| 49.610063 51.277743|
| 18| 50.445315 52.274198| -0.893851 -1.084584| 0.934443 0.918743| 49.610063 51.277743|
| 19| 55.839218 57.171701| -0.452854 -0.629459| 0.770726 0.905565| 55.490191 56.601685|
| 20| 55.928387 57.171701| -0.579647 -0.629459| 0.777309 0.905565| 55.477823 56.601685|
| 21| 55.928387 57.184236| -0.579647 -0.619948| 0.777309 0.599870| 55.477823 56.812348|
| 22| 56.244920 57.470433| -0.572123 -0.672418| 0.954752 0.949909| 55.698684 56.831697|
| 23| 56.244920 57.470433| -0.572123 -0.672418| 0.954752 0.949909| 55.698684 56.831697|
| 24| 56.329662 57.553796| -0.567189 -0.666973| 0.953925 0.948985| 55.788607 56.920848|
| 25| 56.329662 57.553796| -0.567189 -0.666973| 0.953925 0.948985| 55.788607 56.920848|
| 26| 57.164559 58.400382| -0.582098 -0.682896| 0.926818 0.925567| 56.625060 57.768316|
| 27| 57.164559 58.400382| -0.582098 -0.682896| 0.926818 0.925567| 56.625060 57.768316|
| 28| 64.400609 65.684556| -1.839848 -1.786522| 0.341271 0.350847| 63.772722 65.057760|
| 29| 83.268380 85.356854| 1.941305 0.818509| 0.089303 0.089275| 83.441743 85.429926|
| 30| 84.212497 86.225234| 0.465185 0.559966| 0.218770 0.211234| 84.314266 86.343518|
| 31| 120.109051 121.440376| -0.599908 -0.750221| 0.777103 0.823639| 119.642860 120.822465|
| 32| 120.109051 121.440376| -0.599908 -0.750221| 0.777103 0.823639| 119.642860 120.822465|
| 33| 121.315091 122.622895| -0.700943 -0.802161| 0.652671 0.748285| 120.857605 122.022650|
| 34| 121.315091 122.622895| -0.700943 -0.802161| 0.652671 0.748285| 120.857605 122.022650|
| 35| 122.820935 124.103196| -0.528991 -0.545513| 0.878566 0.827342| 122.356182 123.651870|
| 36| 123.539762 124.820094| -0.587175 -0.635052| 0.917430 0.900112| 123.001071 124.248476|
| 37| 164.788311 165.656406| -0.770868 -0.809522| 0.959670 0.957502| 164.048532 164.881287|
| 38| 164.788311 165.656406| -0.770868 -0.809522| 0.959670 0.957502| 164.048532 164.881287|
| 39| 164.789639 165.657437| -0.771159 -0.809787| 0.959667 0.957503| 164.049584 164.882064|
| 40| 164.789639 165.657437| -0.771159 -0.809787| 0.959667 0.957503| 164.049584 164.882064|
| 41| 164.793154 165.661244| -0.771916 -0.810809| 0.960018 0.957864| 164.052100 164.884600|
| 42| 164.793154 165.661244| -0.771916 -0.810809| 0.960018 0.957864| 164.052100 164.884600|
| 43| 164.793192 165.661277| -0.771908 -0.810799| 0.960017 0.957863| 164.052147 164.884642|
| 44| 164.793192 165.661277| -0.771908 -0.810799| 0.960017 0.957863| 164.052147 164.884642|
| 45| 164.796505 165.665436| -0.761837 -0.804851| 0.910181 0.922498| 164.103095 164.922962|
| 46| 164.796505 165.665436| -0.761837 -0.804851| 0.910181 0.922498| 164.103095 164.922962|
| 47| 164.815110 165.682256| -0.761126 -0.798271| 0.957552 0.955362| 164.086292 164.919618|
| 48| 164.815110 165.682256| -0.761126 -0.798271| 0.957552 0.955362| 164.086292 164.919618|
| 49| 164.958759 165.828327| -0.752123 -0.780840| 0.945591 0.938226| 164.247558 165.095723|
| 50| 165.311918 166.176339| -0.769167 -0.802056| 0.951070 0.948215| 164.580386 165.415817|
| 51| 220.126661 221.346223| -1.957372 -2.042737| 0.870360 0.860920| 218.423043 219.587591|
| 52| 220.697081 221.910538| -2.119411 -2.216954| 0.845530 0.856414| 218.905056 220.011907|
| 53| 220.697081 221.910538| -2.119411 -2.216954| 0.845530 0.856414| 218.905056 220.011907|
| 54| 220.994872 222.205090| -2.216373 -2.311905| 0.867581 0.860772| 219.071988 220.215067|
| 55| 220.994872 222.205090| -2.216373 -2.311905| 0.867581 0.860772| 219.071988 220.215067|
| 56| 221.046730 222.256354| -2.223340 -2.319190| 0.866716 0.859842| 219.119727 220.262216|
| 57| 221.046730 222.256354| -2.223340 -2.319190| 0.866716 0.859842| 219.119727 220.262216|
| 58| 221.444222 222.650502| -2.212138 -2.306594| 0.860203 0.850783| 219.541333 220.688090|
| 59| 221.444222 222.650502| -2.212138 -2.306594| 0.860203 0.850783| 219.541333 220.688090|
| 60| 224.563781 225.750988| -2.635808 -2.761712| 0.762298 0.738958| 222.554510 223.710198|
| 61| 262.223467 263.883783| -2.159506 -2.564203| 0.301100 0.667868| 261.573240 262.171234|
| 62| 262.833952 264.486015| -2.866310 -3.172997| 0.609245 0.372576| 261.087668 263.303833|
| 63| 263.810361 264.993019| -1.690334 -1.751430| 0.908210 0.914590| 262.275184 263.391179|
| 64| 263.810361 264.993019| -1.690334 -1.751430| 0.908210 0.914590| 262.275184 263.391179|
| 65| 264.324999 265.501440| -1.707706 -1.760730| 0.864441 0.846942| 262.848788 264.010204|
| 66| 264.324999 265.501440| -1.707706 -1.760730| 0.864441 0.846942| 262.848788 264.010204|
| 67| 265.303756 266.506368| -1.762883 -1.883417| 0.890558 0.897820| 263.733806 264.815398|
| 68| 265.726964 266.926995| -1.805776 -1.904702| 0.885678 0.863449| 264.127627 265.282382|
| 69| 612.389951 612.721314| -0.972139 -0.976017| 0.966328 0.966072| 611.450545 611.778411|
| 70| 614.308050 614.640901| -1.044910 -1.049415| 0.961192 0.960875| 613.303691 613.632544|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.105333 eV
UG0W0 HOMO-LUMO gap : -0.105333 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.026682 au
RPA@UG0W0 correlation energy: -0.028482 au
GM@UG0W0 total energy : -1.052724 au
GM@UG0W0 correlation energy: -0.054524 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.019182 | 0.521974 |
| 2 | 0.024321 | 0.661803 |
| 3 | 0.325228 | 8.849907 |
| 4 | 0.331801 | 9.028773 |
| 5 | 0.455761 | 12.401900 |
| 6 | 0.457484 | 12.448772 |
| 7 | 0.585255 | 15.925587 |
| 8 | 0.587763 | 15.993848 |
| 9 | 0.587763 | 15.993848 |
| 10 | 0.597912 | 16.270017 |
| 11 | 0.597912 | 16.270017 |
| 12 | 0.614086 | 16.710121 |
| 13 | 0.648148 | 17.637002 |
| 14 | 0.651089 | 17.717031 |
| 15 | 0.834072 | 22.696265 |
| 16 | 0.834072 | 22.696265 |
| 17 | 0.846058 | 23.022417 |
| 18 | 0.846058 | 23.022417 |
| 19 | 0.925753 | 25.191016 |
| 20 | 0.960422 | 26.134409 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.521974 eV f = 0.0000 <S**2> = 0.0045
-------------------------------------------------------------
1A -> 2B = 0.540816
1A -> 4B = 0.260601
2A -> 1B = -0.742106
2A -> 3B = -0.277723
-------------------------------------------------------------
Excitation n. 2: 0.661803 eV f = 0.0000 <S**2> = 1.9966
-------------------------------------------------------------
1A -> 1B = -0.657618
1A -> 3B = -0.260012
2A -> 2B = 0.635505
2A -> 4B = 0.291236
-------------------------------------------------------------
Excitation n. 3: 8.849907 eV f = 0.0000 <S**2> = 0.1987
-------------------------------------------------------------
1A -> 1B = -0.710218
1A -> 5B = -0.159970
2A -> 2B = -0.678161
-------------------------------------------------------------
Excitation n. 4: 9.028773 eV f = 0.0000 <S**2> = 0.2240
-------------------------------------------------------------
1A -> 2B = -0.715786
1A -> 4B = -0.175704
2A -> 1B = -0.642963
2A -> 3B = 0.103449
2A -> 5B = -0.173772
-------------------------------------------------------------
Excitation n. 5: 12.401900 eV f = 0.0000 <S**2> = 1.0025
-------------------------------------------------------------
1A -> 1B = -0.236437
1A -> 3B = 0.585733
2A -> 2B = 0.324144
2A -> 4B = -0.688398
-------------------------------------------------------------
Excitation n. 6: 12.448772 eV f = 0.0000 <S**2> = 0.9735
-------------------------------------------------------------
1A -> 2B = -0.384178
1A -> 4B = 0.525933
2A -> 1B = 0.181701
2A -> 3B = -0.719937
-------------------------------------------------------------
Excitation n. 7: 15.925587 eV f = 0.0000 <S**2> = 0.9334
-------------------------------------------------------------
1A -> 2B = 0.189680
1A -> 10B = -0.286923
2A -> 5B = -0.930197
-------------------------------------------------------------
Excitation n. 8: 15.993848 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.463889
1A -> 9B = 0.274956
2A -> 6B = -0.726495
2A -> 7B = 0.419948
-------------------------------------------------------------
Excitation n. 9: 15.993848 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.274956
1A -> 9B = 0.463889
2A -> 6B = -0.419948
2A -> 7B = -0.726495
-------------------------------------------------------------
Excitation n. 10: 16.270017 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.495995
1A -> 7B = 0.551379
2A -> 8B = 0.650586
2A -> 9B = 0.146127
-------------------------------------------------------------
Excitation n. 11: 16.270017 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.551379
1A -> 7B = 0.495995
2A -> 8B = 0.146127
2A -> 9B = -0.650586
-------------------------------------------------------------
Excitation n. 12: 16.710121 eV f = 0.0000 <S**2> = 0.9425
-------------------------------------------------------------
1A -> 5B = 0.915118
2A -> 2B = -0.166608
2A -> 10B = 0.346658
-------------------------------------------------------------
Excitation n. 13: 17.637002 eV f = 0.0000 <S**2> = 0.8770
-------------------------------------------------------------
1A -> 3B = -0.757726
2A -> 4B = -0.642965
-------------------------------------------------------------
Excitation n. 14: 17.717031 eV f = 0.0000 <S**2> = 0.8830
-------------------------------------------------------------
1A -> 2B = -0.104618
1A -> 4B = 0.774690
2A -> 3B = 0.614793
-------------------------------------------------------------
Excitation n. 15: 22.696265 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.485203
1A -> 7B = 0.460963
2A -> 8B = -0.709663
2A -> 9B = -0.219046
-------------------------------------------------------------
Excitation n. 16: 22.696265 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.460963
1A -> 7B = -0.485203
2A -> 8B = 0.219046
2A -> 9B = -0.709663
-------------------------------------------------------------
Excitation n. 17: 23.022417 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.837800
2A -> 6B = -0.297290
2A -> 7B = 0.453206
-------------------------------------------------------------
Excitation n. 18: 23.022417 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.837800
2A -> 6B = -0.453206
2A -> 7B = -0.297290
-------------------------------------------------------------
Excitation n. 19: 25.191016 eV f = 0.0000 <S**2> = 0.9953
-------------------------------------------------------------
1A -> 5B = 0.347127
2A -> 10B = -0.928843
-------------------------------------------------------------
Excitation n. 20: 26.134409 eV f = 0.0000 <S**2> = 0.9955
-------------------------------------------------------------
1A -> 10B = 0.948054
2A -> 5B = -0.285813
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 = -0.9982007545
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.506 seconds
Total CPU time for QuAcK = 17.985 seconds
Reference in New Issue Copy Permalink