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sfBSE/output/H2/SF-BSE/h2_sf_bse_13.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.446560 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 2.0786987380
------------------
Nuclear repulsion energy = 0.4810701915
------------------
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 = 1.169 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8773362535 | -0.7278525623 | 1.000000 |
| 2 | -0.8995036607 | -0.6802604172 | 0.016910 |
| 3 | -0.9019461636 | -0.6642659103 | 0.004863 |
| 4 | -0.9023165884 | -0.6587270180 | 0.002596 |
| 5 | -0.9023909915 | -0.6567310391 | 0.001378 |
| 6 | -0.9024086927 | -0.6559825480 | 0.000730 |
| 7 | -0.9024132566 | -0.6556916806 | 0.000386 |
| 8 | -0.9024144768 | -0.6555752326 | 0.000204 |
| 9 | -0.9024148089 | -0.6555274951 | 0.000108 |
| 10 | -0.9024149001 | -0.6555075661 | 0.000057 |
| 11 | -0.9024149253 | -0.6554991326 | 0.000030 |
| 12 | -0.9024149323 | -0.6554955281 | 0.000016 |
| 13 | -0.9024149343 | -0.6554939765 | 0.000008 |
| 14 | -0.9024149348 | -0.6554933051 | 0.000004 |
| 15 | -0.9024149350 | -0.6554930136 | 0.000002 |
| 16 | -0.9024149350 | -0.6554928867 | 0.000001 |
| 17 | -0.9024149350 | -0.6554928314 | 0.000001 |
| 18 | -0.9024149350 | -0.6554928072 | 0.000000 |
| 19 | -0.9024149350 | -0.6554927967 | 0.000000 |
| 20 | -0.9024149350 | -0.6554927921 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7339588493 au
One-electron a energy: -1.7339588493 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1549142810 au
Kinetic a energy: 1.1549142810 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.8888731304 au
Potential a energy: -2.8888731304 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3504737228 au
Two-electron aa energy: 0.3504737228 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0059665149 au
Hartree aa energy: 1.0059665149 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6554927921 au
Exchange a energy: -0.6554927921 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3834851265 au
Nuclear repulsion: 0.4810701915 au
UHF energy: -0.9024149350 au
-------------------------------------------------
UHF HOMO a energy: -8.445301 eV
UHF LUMO a energy: 5.265885 eV
UHF HOMOa-LUMOa gap: 13.711186 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -1.094939 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.77935289 -0.71891440 -0.07953774 0.12035772 -0.00000037
2 -0.00140706 -0.01543395 -0.16310679 -0.22987392 0.00000022
3 -0.09286587 -0.07503258 1.56028558 1.75518802 -0.00000149
4 -0.14621655 -0.45570064 -1.10676654 -2.91450098 0.00000200
5 -0.00000002 0.00000014 -0.00000001 -0.00000028 -0.40205771
6 -0.00000001 0.00000006 -0.00000001 -0.00000012 -0.17575429
7 -0.00602569 0.00362291 0.01805124 -0.10761011 0.00000010
8 0.00000006 -0.00000050 0.00000005 0.00000099 1.43388357
9 0.00000003 -0.00000021 0.00000002 0.00000043 0.62680352
10 0.04293066 0.00775023 -0.04235393 0.36939478 -0.00000033
11 -0.00000011 0.00000036 -0.00000002 -0.00000056 -0.77456347
12 -0.00000005 0.00000015 -0.00000001 -0.00000024 -0.33859033
13 -0.00701269 0.01723691 0.03960200 -0.35346916 0.00000037
14 0.00054455 -0.00054085 -0.01512886 -0.01212653 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00369630
17 0.00054455 -0.00054085 -0.01512886 -0.01212653 0.00000001
18 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00161579
19 0.00201597 -0.00019724 -0.01516121 -0.01723911 0.00000001
20 0.00289960 -0.00436215 -0.18332782 -0.17811375 0.00000016
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00000000 0.00000001 -0.00000000 -0.00000000 0.00175733
23 0.00289960 -0.00436215 -0.18332782 -0.17811375 0.00000016
24 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00076819
25 0.00684397 -0.00780908 -0.16210867 -0.27149326 0.00000024
26 -0.00000003 0.00000021 -0.00000002 -0.00000040 -0.58180652
27 -0.00000001 0.00000004 -0.00000000 -0.00000008 -0.11373945
28 -0.00581653 0.00030662 0.00856299 -0.06806896 0.00000006
29 -0.00000001 0.00000009 -0.00000001 -0.00000018 -0.26019178
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 0.00000009 -0.00000001 -0.00000018 -0.26454992
32 -0.00000001 0.00000009 -0.00000001 -0.00000017 -0.25432914
33 -0.00581653 0.00030662 0.00856299 -0.06806896 0.00000006
34 -0.00000001 0.00000004 -0.00000000 -0.00000008 -0.11564455
35 -0.01191547 -0.00137408 0.02399828 -0.19167920 0.00000017
36 0.77935289 0.71891440 -0.07953774 -0.12035772 0.00000037
37 -0.00140706 0.01543395 -0.16310679 0.22987392 -0.00000022
38 -0.09286587 0.07503258 1.56028558 -1.75518802 0.00000149
39 -0.14621655 0.45570064 -1.10676654 2.91450098 -0.00000200
40 0.00000002 0.00000014 0.00000001 -0.00000028 -0.40205771
41 0.00000001 0.00000006 0.00000001 -0.00000012 -0.17575429
42 0.00602569 0.00362291 -0.01805124 -0.10761011 0.00000010
43 -0.00000006 -0.00000050 -0.00000005 0.00000099 1.43388357
44 -0.00000003 -0.00000021 -0.00000002 0.00000043 0.62680352
45 -0.04293066 0.00775023 0.04235393 0.36939478 -0.00000033
46 0.00000011 0.00000036 0.00000002 -0.00000056 -0.77456347
47 0.00000005 0.00000015 0.00000001 -0.00000024 -0.33859033
48 0.00701269 0.01723691 -0.03960200 -0.35346916 0.00000037
49 0.00054455 0.00054085 -0.01512886 0.01212653 -0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 -0.00000000 0.00000000 0.00000000 0.00369630
52 0.00054455 0.00054085 -0.01512886 0.01212653 -0.00000001
53 0.00000000 -0.00000000 0.00000000 0.00000000 0.00161579
54 0.00201597 0.00019724 -0.01516121 0.01723911 -0.00000001
55 0.00289960 0.00436215 -0.18332782 0.17811375 -0.00000016
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 -0.00000001 -0.00000000 0.00000000 -0.00175733
58 0.00289960 0.00436215 -0.18332782 0.17811375 -0.00000016
59 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00076819
60 0.00684397 0.00780908 -0.16210867 0.27149326 -0.00000024
61 0.00000003 0.00000021 0.00000002 -0.00000040 -0.58180652
62 0.00000001 0.00000004 0.00000000 -0.00000008 -0.11373945
63 0.00581653 0.00030662 -0.00856299 -0.06806896 0.00000006
64 0.00000001 0.00000009 0.00000001 -0.00000018 -0.26019178
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 0.00000009 0.00000001 -0.00000018 -0.26454992
67 0.00000001 0.00000009 0.00000001 -0.00000017 -0.25432914
68 0.00581653 0.00030662 -0.00856299 -0.06806896 0.00000006
69 0.00000001 0.00000004 0.00000000 -0.00000008 -0.11564455
70 0.01191547 -0.00137408 -0.02399828 -0.19167920 0.00000017
6 7 8 9 10
1 -0.00000000 -0.13052499 -0.00000003 0.00000001 -0.51045365
2 0.00000000 -0.06978625 0.00000002 -0.00000001 -0.10149732
3 -0.00000001 1.05598143 -0.00000032 0.00000009 -4.23602512
4 0.00000001 -0.43195154 0.00000015 -0.00000004 -1.22691850
5 -0.17575429 -0.00000015 -0.47317589 0.37943833 -0.00000006
6 0.40205771 -0.00000007 -0.37943833 -0.47317589 -0.00000003
7 0.00000000 -0.58499566 0.00000019 -0.00000005 -0.46443367
8 0.62680352 0.00000056 1.72718640 -1.38502561 0.00000021
9 -1.43388357 0.00000024 1.38502561 1.72718640 0.00000009
10 -0.00000000 2.07093514 -0.00000067 0.00000018 1.63054163
11 -0.33859033 -0.00000043 -1.22519579 0.98248084 -0.00000006
12 0.77456347 -0.00000018 -0.98248084 -1.22519579 -0.00000003
13 0.00000000 -1.24676192 0.00000038 -0.00000011 -4.35645886
14 0.00000000 -0.00546563 0.00000000 0.00000000 -0.01436081
15 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 -0.00161579 0.00000000 0.00635235 -0.00509393 0.00000000
17 -0.00000000 -0.00546563 0.00000000 -0.00000000 -0.01436081
18 0.00369630 0.00000000 0.00509393 0.00635235 0.00000000
19 0.00000000 0.00215101 -0.00000000 0.00000000 0.00790656
20 0.00000000 -0.04590009 0.00000001 -0.00000001 0.06906180
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
22 0.00076819 -0.00000002 -0.02495785 0.02001362 0.00000000
23 0.00000000 -0.04590009 0.00000001 0.00000000 0.06906180
24 -0.00175733 -0.00000001 -0.02001362 -0.02495785 0.00000000
25 0.00000000 -0.08914976 0.00000003 -0.00000001 -0.64216323
26 -0.25432914 -0.00000022 -0.68450633 0.54890358 -0.00000009
27 0.26019178 -0.00000004 -0.24547714 -0.30612054 -0.00000002
28 0.00000000 -0.37924539 0.00000012 -0.00000003 -0.28927847
29 -0.11373945 -0.00000010 -0.30612054 0.24547714 -0.00000004
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.11564455 -0.00000010 -0.30811160 0.24707377 -0.00000004
32 0.58180652 -0.00000010 -0.54890358 -0.68450633 -0.00000004
33 0.00000000 -0.37924539 0.00000012 -0.00000003 -0.28927847
34 0.26454992 -0.00000004 -0.24707377 -0.30811160 -0.00000002
35 0.00000000 -0.83165523 0.00000027 -0.00000007 -0.81952508
36 0.00000000 -0.13052499 -0.00000003 0.00000001 0.51045365
37 -0.00000000 -0.06978625 0.00000002 -0.00000001 0.10149732
38 0.00000001 1.05598143 -0.00000032 0.00000009 4.23602512
39 -0.00000001 -0.43195154 0.00000015 -0.00000004 1.22691850
40 -0.17575429 0.00000015 0.47317589 -0.37943833 -0.00000006
41 0.40205771 0.00000007 0.37943833 0.47317589 -0.00000003
42 0.00000000 0.58499566 -0.00000019 0.00000005 -0.46443367
43 0.62680352 -0.00000056 -1.72718640 1.38502561 0.00000021
44 -1.43388357 -0.00000024 -1.38502561 -1.72718640 0.00000009
45 -0.00000000 -2.07093514 0.00000067 -0.00000018 1.63054163
46 -0.33859033 0.00000043 1.22519579 -0.98248084 -0.00000006
47 0.77456347 0.00000018 0.98248084 1.22519579 -0.00000003
48 0.00000000 1.24676192 -0.00000038 0.00000011 -4.35645886
49 -0.00000000 -0.00546563 0.00000000 0.00000000 0.01436081
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 0.00161579 0.00000000 0.00635235 -0.00509393 -0.00000000
52 0.00000000 -0.00546563 0.00000000 -0.00000000 0.01436081
53 -0.00369630 0.00000000 0.00509393 0.00635235 0.00000000
54 0.00000000 0.00215101 -0.00000000 0.00000000 -0.00790656
55 0.00000000 -0.04590009 0.00000001 -0.00000001 -0.06906180
56 -0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
57 -0.00076819 -0.00000002 -0.02495785 0.02001362 -0.00000000
58 -0.00000000 -0.04590009 0.00000001 0.00000000 -0.06906180
59 0.00175733 -0.00000001 -0.02001362 -0.02495785 -0.00000000
60 -0.00000000 -0.08914976 0.00000003 -0.00000001 0.64216323
61 -0.25432914 0.00000022 0.68450633 -0.54890358 -0.00000009
62 0.26019178 0.00000004 0.24547714 0.30612054 -0.00000002
63 0.00000000 0.37924539 -0.00000012 0.00000003 -0.28927847
64 -0.11373945 0.00000010 0.30612054 -0.24547714 -0.00000004
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
66 -0.11564455 0.00000010 0.30811160 -0.24707377 -0.00000004
67 0.58180652 0.00000010 0.54890358 0.68450633 -0.00000004
68 0.00000000 0.37924539 -0.00000012 0.00000003 -0.28927847
69 0.26454992 0.00000004 0.24707377 0.30811160 -0.00000002
70 0.00000000 0.83165523 -0.00000027 0.00000007 -0.81952508
11 12 13 14 15
1 -1.89503561 1.81003220 -0.00000006 0.00000003 0.44778580
2 -0.95434136 1.32783812 -0.00000001 0.00000001 0.30751293
3 4.37284676 -8.44398272 -0.00000001 0.00000001 -1.26819579
4 -0.33706754 1.02237342 -0.00000003 0.00000002 0.16692140
5 -0.00000001 0.00000003 1.39193171 -0.14379454 -0.00000005
6 -0.00000001 0.00000001 -0.14379454 -1.39193171 -0.00000002
7 0.23948446 0.03819700 -0.00000002 0.00000001 1.50265698
8 0.00000004 -0.00000012 -5.27765648 0.54521223 0.00000020
9 0.00000002 -0.00000005 0.54521223 5.27765648 0.00000009
10 -0.90503100 -0.11917290 0.00000009 -0.00000005 -5.67789617
11 0.00000000 0.00000004 0.98877116 -0.10214574 -0.00000004
12 0.00000000 0.00000002 -0.10214574 -0.98877116 -0.00000002
13 0.31115974 -2.07064910 -0.00000009 0.00000005 1.34731950
14 -0.04043853 0.02218751 -0.00000000 0.00000000 0.00812264
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 -0.00000000 -0.00000000 0.02366461 -0.00244469 -0.00000000
17 -0.04043853 0.02218751 -0.00000000 0.00000000 0.00812264
18 -0.00000000 -0.00000000 -0.00244469 -0.02366461 -0.00000000
19 -0.04845723 0.05552698 -0.00000000 0.00000000 -0.01718235
20 -0.70209321 0.81442811 -0.00000003 0.00000001 0.10341282
21 0.00000000 0.00000000 -0.00000000 0.00000001 0.00000000
22 0.00000001 -0.00000000 -0.13946172 0.01440720 -0.00000002
23 -0.70209321 0.81442811 -0.00000002 0.00000002 0.10341282
24 0.00000000 -0.00000000 0.01440720 0.13946172 -0.00000001
25 -0.63543980 0.61409398 -0.00000004 0.00000002 0.23741620
26 -0.00000002 0.00000005 2.05371382 -0.21216043 -0.00000008
27 -0.00000000 0.00000001 -0.09488103 -0.91844874 -0.00000001
28 0.15222095 0.02924390 -0.00000002 0.00000001 0.99398575
29 -0.00000001 0.00000002 0.91844874 -0.09488103 -0.00000003
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 0.00000002 0.93609822 -0.09670432 -0.00000003
32 -0.00000001 0.00000002 -0.21216043 -2.05371382 -0.00000003
33 0.15222095 0.02924390 -0.00000002 0.00000001 0.99398575
34 -0.00000000 0.00000001 -0.09670432 -0.93609822 -0.00000001
35 0.35314332 0.08503628 -0.00000004 0.00000002 2.18804432
36 -1.89503561 -1.81003220 0.00000006 -0.00000003 0.44778580
37 -0.95434136 -1.32783812 0.00000001 -0.00000001 0.30751293
38 4.37284676 8.44398272 0.00000001 -0.00000001 -1.26819579
39 -0.33706754 -1.02237342 0.00000003 -0.00000002 0.16692140
40 0.00000001 0.00000003 1.39193171 -0.14379454 0.00000005
41 0.00000001 0.00000001 -0.14379454 -1.39193171 0.00000002
42 -0.23948446 0.03819700 -0.00000002 0.00000001 -1.50265698
43 -0.00000004 -0.00000012 -5.27765648 0.54521223 -0.00000020
44 -0.00000002 -0.00000005 0.54521223 5.27765648 -0.00000009
45 0.90503100 -0.11917290 0.00000009 -0.00000005 5.67789617
46 -0.00000000 0.00000004 0.98877116 -0.10214574 0.00000004
47 -0.00000000 0.00000002 -0.10214574 -0.98877116 0.00000002
48 -0.31115974 -2.07064910 -0.00000009 0.00000005 -1.34731950
49 -0.04043853 -0.02218751 0.00000000 -0.00000000 0.00812264
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
51 -0.00000000 0.00000000 -0.02366461 0.00244469 -0.00000000
52 -0.04043853 -0.02218751 0.00000000 -0.00000000 0.00812264
53 -0.00000000 0.00000000 0.00244469 0.02366461 -0.00000000
54 -0.04845723 -0.05552698 0.00000000 -0.00000000 -0.01718235
55 -0.70209321 -0.81442811 0.00000003 -0.00000001 0.10341282
56 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
57 0.00000001 0.00000000 0.13946172 -0.01440720 -0.00000002
58 -0.70209321 -0.81442811 0.00000002 -0.00000002 0.10341282
59 0.00000000 0.00000000 -0.01440720 -0.13946172 -0.00000001
60 -0.63543980 -0.61409398 0.00000004 -0.00000002 0.23741620
61 0.00000002 0.00000005 2.05371382 -0.21216043 0.00000008
62 0.00000000 0.00000001 -0.09488103 -0.91844874 0.00000001
63 -0.15222095 0.02924390 -0.00000002 0.00000001 -0.99398575
64 0.00000001 0.00000002 0.91844874 -0.09488103 0.00000003
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 0.00000002 0.93609822 -0.09670432 0.00000003
67 0.00000001 0.00000002 -0.21216043 -2.05371382 0.00000003
68 -0.15222095 0.02924390 -0.00000002 0.00000001 -0.99398575
69 0.00000000 0.00000001 -0.09670432 -0.93609822 0.00000001
70 -0.35314332 0.08503628 -0.00000004 0.00000002 -2.18804432
16 17 18 19 20
1 0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
3 0.00000000 0.00000000 0.00000002 0.00000004 0.00000002
4 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000006
5 0.00000003 0.00000001 1.19058359 1.17475406 -0.63000620
6 -0.00000001 0.00000003 -1.17475406 1.19058359 0.03946241
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 0.02213346 0.08869631 -0.24250622 -0.00000351 -0.00000000
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19 0.60235936 0.73810956 -0.00000080 -0.00000119 -0.07071345
20 0.14755114 0.68976973 -0.00000074 -0.00000110 -0.82425563
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 0.00000003 0.00000071 0.34682755 0.22144835 0.00000001
23 0.14755114 0.68976973 -0.00000074 -0.00000110 -0.82425563
24 0.00000001 0.00000031 -0.22144835 0.34682755 0.00000000
25 -5.24372279 -0.82618546 0.00000090 0.00000134 -0.97500928
26 0.00000004 -0.00000449 -2.14325210 -1.36846005 0.00000028
27 0.00000001 -0.00000087 0.61199394 -0.95849148 0.00000005
28 2.38912411 1.62946327 -0.00000181 -0.00000267 -0.29801858
29 0.00000002 -0.00000201 -0.95849148 -0.61199394 0.00000013
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
31 0.00000003 -0.00000001 -0.01045899 -0.00667803 0.00000013
32 0.00000002 -0.00000194 1.36846005 -2.14325210 0.00000012
33 2.38912411 1.62946327 -0.00000180 -0.00000267 -0.29801858
34 0.00000001 -0.00000000 0.00667803 -0.01045899 0.00000005
35 3.34107058 2.07023704 -0.00000232 -0.00000343 -0.88908203
36 -0.43763442 3.45264539 -0.00000367 -0.00000544 8.41004127
37 3.19362348 0.03213463 -0.00000006 -0.00000009 -1.29532005
38 3.39615527 -2.68236047 0.00000286 0.00000424 -6.84114522
39 0.32554276 -0.88821726 0.00000094 0.00000140 -1.95251639
40 0.00000002 0.00000173 0.82972093 0.52977433 0.00000006
41 0.00000001 0.00000075 -0.52977433 0.82972093 0.00000003
42 3.94990030 -1.39705468 0.00000155 0.00000229 0.11032499
43 -0.00000009 -0.00000789 -3.77190344 -2.40834905 -0.00000049
44 -0.00000004 -0.00000341 2.40834905 -3.77190344 -0.00000021
45 -14.46658850 4.98842869 -0.00000556 -0.00000823 0.45178612
46 0.00000001 0.00000055 0.25921666 0.16550906 0.00000003
47 0.00000000 0.00000024 -0.16550906 0.25921666 0.00000001
48 -2.62673205 0.03569031 -0.00000003 -0.00000004 0.27491220
49 0.21407526 -0.45044980 0.00000049 0.00000072 -0.57383619
50 0.00000000 0.00000000 -0.00000000 0.00000001 0.00000000
51 0.00000007 0.00000099 0.46319277 0.29574720 0.00000001
52 0.21407526 -0.45044980 0.00000048 0.00000072 -0.57383619
53 0.00000003 0.00000043 -0.29574720 0.46319277 0.00000000
54 -0.60235936 0.73810956 -0.00000080 -0.00000119 0.07071345
55 -0.14755114 0.68976973 -0.00000074 -0.00000110 0.82425563
56 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
57 -0.00000003 0.00000071 0.34682755 0.22144835 -0.00000001
58 -0.14755114 0.68976973 -0.00000074 -0.00000110 0.82425563
59 -0.00000001 0.00000031 -0.22144835 0.34682755 -0.00000000
60 5.24372279 -0.82618546 0.00000090 0.00000134 0.97500928
61 0.00000004 0.00000449 2.14325210 1.36846005 0.00000028
62 0.00000001 0.00000087 -0.61199394 0.95849148 0.00000005
63 2.38912411 -1.62946327 0.00000181 0.00000267 -0.29801858
64 0.00000002 0.00000201 0.95849148 0.61199394 0.00000013
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 0.00000003 0.00000001 0.01045899 0.00667803 0.00000013
67 0.00000002 0.00000194 -1.36846005 2.14325210 0.00000012
68 2.38912411 -1.62946327 0.00000180 0.00000267 -0.29801858
69 0.00000001 0.00000000 -0.00667803 0.01045899 0.00000005
70 3.34107058 -2.07023704 0.00000232 0.00000343 -0.88908203
61 62 63 64 65
1 -0.00000072 0.00000053 8.43461356 -1.51915657 -0.00000032
2 -0.00000021 0.00000016 -2.20302198 -3.17543246 0.00000012
3 0.00000047 -0.00000034 -5.36674436 0.40480532 0.00000022
4 0.00000018 -0.00000013 -2.30570163 0.48284045 0.00000008
5 -0.87040434 0.20348659 0.00000004 0.00000008 0.87924697
6 0.20348659 0.87040434 0.00000002 0.00000004 0.00295428
7 0.00000049 -0.00000037 -1.02330443 5.69604659 0.00000002
8 5.95603580 -1.39242578 -0.00000017 -0.00000057 -5.96151681
9 -1.39242578 -5.95603580 -0.00000007 -0.00000025 -0.02003078
10 -0.00000202 0.00000150 4.78519727 -24.21160101 0.00000004
11 -0.40371893 0.09438302 0.00000002 0.00000004 0.57171260
12 0.09438302 0.40371893 0.00000001 0.00000002 0.00192096
13 -0.00000005 0.00000004 -0.28415862 -0.41187909 -0.00000001
14 0.00000006 -0.00000005 -0.38261756 0.21154468 0.00000001
15 -0.00000000 0.00000001 0.00000000 0.00000000 0.00000000
16 0.06095693 -0.01425075 -0.00000001 -0.00000001 0.20010633
17 0.00000008 -0.00000005 -0.38261756 0.21154468 -0.00000001
18 -0.01425075 -0.06095693 -0.00000001 -0.00000000 0.00067236
19 0.00000001 -0.00000001 -0.38432724 0.17901014 0.00000002
20 -0.00000007 0.00000006 0.48646330 -0.36644590 -0.00000002
21 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000000
22 -0.04019472 0.00939688 0.00000000 0.00000001 0.16056095
23 -0.00000009 0.00000006 0.48646330 -0.36644590 -0.00000002
24 0.00939688 0.04019472 0.00000000 0.00000000 0.00053949
25 -0.00000052 0.00000039 0.81447065 -4.95331339 -0.00000006
26 -3.39885032 0.79459677 0.00000009 0.00000032 3.21517117
27 0.35535448 1.52001207 0.00000002 0.00000006 0.00483126
28 0.00000037 -0.00000028 -1.35177139 4.72149295 0.00000000
29 -1.52001207 0.35535448 0.00000004 0.00000014 1.43786826
30 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
31 -1.46935269 0.34351113 0.00000002 0.00000014 1.91007500
32 0.79459677 3.39885032 0.00000004 0.00000014 0.01080302
33 0.00000038 -0.00000028 -1.35177139 4.72149295 0.00000000
34 0.34351113 1.46935269 0.00000001 0.00000006 0.00641788
35 0.00000063 -0.00000046 -2.33604937 8.52234982 -0.00000005
36 0.00000072 -0.00000053 8.43461356 1.51915657 -0.00000032
37 0.00000021 -0.00000016 -2.20302198 3.17543246 0.00000012
38 -0.00000047 0.00000034 -5.36674436 -0.40480532 0.00000022
39 -0.00000018 0.00000013 -2.30570163 -0.48284045 0.00000008
40 -0.87040434 0.20348659 -0.00000004 0.00000008 -0.87924697
41 0.20348659 0.87040434 -0.00000002 0.00000004 -0.00295428
42 0.00000049 -0.00000037 1.02330443 5.69604659 -0.00000002
43 5.95603580 -1.39242578 0.00000017 -0.00000057 5.96151681
44 -1.39242578 -5.95603580 0.00000007 -0.00000025 0.02003078
45 -0.00000202 0.00000150 -4.78519728 -24.21160101 -0.00000004
46 -0.40371893 0.09438302 -0.00000002 0.00000004 -0.57171260
47 0.09438302 0.40371893 -0.00000001 0.00000002 -0.00192096
48 -0.00000005 0.00000004 0.28415862 -0.41187909 0.00000001
49 -0.00000006 0.00000005 -0.38261756 -0.21154468 0.00000001
50 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000000
51 -0.06095693 0.01425075 -0.00000001 0.00000001 0.20010633
52 -0.00000008 0.00000005 -0.38261756 -0.21154468 -0.00000001
53 0.01425075 0.06095693 -0.00000001 0.00000000 0.00067236
54 -0.00000001 0.00000001 -0.38432724 -0.17901014 0.00000002
55 0.00000007 -0.00000006 0.48646330 0.36644590 -0.00000002
56 -0.00000000 0.00000001 0.00000000 0.00000000 -0.00000000
57 0.04019472 -0.00939688 0.00000000 -0.00000001 0.16056095
58 0.00000009 -0.00000006 0.48646330 0.36644590 -0.00000002
59 -0.00939688 -0.04019472 0.00000000 -0.00000000 0.00053949
60 0.00000052 -0.00000039 0.81447065 4.95331339 -0.00000006
61 -3.39885032 0.79459677 -0.00000009 0.00000032 -3.21517117
62 0.35535448 1.52001207 -0.00000002 0.00000006 -0.00483126
63 0.00000037 -0.00000028 1.35177139 4.72149295 -0.00000000
64 -1.52001207 0.35535448 -0.00000004 0.00000014 -1.43786826
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.46935269 0.34351113 -0.00000002 0.00000014 -1.91007500
67 0.79459677 3.39885032 -0.00000004 0.00000014 -0.01080302
68 0.00000038 -0.00000028 1.35177139 4.72149295 -0.00000000
69 0.34351113 1.46935269 -0.00000001 0.00000006 -0.00641788
70 0.00000063 -0.00000046 2.33604937 8.52234982 0.00000005
66 67 68 69 70
1 0.00000014 4.59953464 0.07295530 -54.60674836 -59.81306822
2 -0.00000005 -1.42907853 1.00239244 26.73923293 28.50626852
3 -0.00000009 -2.95162745 0.82927869 31.87128196 37.35181543
4 -0.00000004 -1.22090171 0.31835354 15.49128180 16.62625134
5 0.00295428 0.00000003 -0.00000000 -0.00000000 -0.00000000
6 -0.87924697 0.00000001 -0.00000000 -0.00000000 -0.00000000
7 -0.00000001 -0.06299178 -1.89843509 0.02050191 0.89293862
8 -0.02003078 -0.00000019 0.00000002 0.00000002 0.00000001
9 5.96151681 -0.00000008 0.00000001 0.00000001 0.00000000
10 -0.00000002 -2.84530334 7.25237861 -0.13246534 -3.13535045
11 0.00192096 0.00000002 -0.00000000 -0.00000000 -0.00000000
12 -0.57171260 0.00000001 -0.00000000 -0.00000000 -0.00000000
13 0.00000001 0.47127112 1.57146790 -0.05126996 1.46714017
14 0.00000000 -0.04069072 0.23105720 -3.52518159 -3.80487594
15 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00067236 0.00000002 0.00000001 -0.00000000 0.00000000
17 -0.00000000 -0.04069072 0.23105720 -3.52518159 -3.80487594
18 -0.20010633 0.00000001 0.00000000 0.00000000 0.00000000
19 -0.00000001 -0.65070457 1.43042707 -3.61086931 -3.31953937
20 0.00000001 0.09348161 0.35240087 -3.25388720 -3.74795057
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00053949 0.00000001 -0.00000000 0.00000000 0.00000000
23 0.00000001 0.09348161 0.35240087 -3.25388720 -3.74795057
24 -0.16056095 0.00000000 -0.00000000 0.00000000 0.00000000
25 0.00000002 0.90456220 3.77787069 -3.35128955 -3.05861831
26 0.01080302 0.00000010 -0.00000001 -0.00000001 -0.00000001
27 -1.43786826 0.00000002 -0.00000000 -0.00000000 -0.00000000
28 -0.00000000 0.47166344 -1.14757262 0.10637952 0.58636548
29 0.00483126 0.00000004 -0.00000000 -0.00000000 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00641788 0.00000007 -0.00000001 -0.00000000 -0.00000000
32 -3.21517117 0.00000004 -0.00000000 -0.00000000 -0.00000000
33 -0.00000000 0.47166344 -1.14757262 0.10637952 0.58636548
34 -1.91007500 0.00000003 -0.00000000 -0.00000000 -0.00000000
35 0.00000002 2.09904718 -0.05752369 0.04765068 2.22457929
36 0.00000014 4.59953464 -0.07295530 -54.60674837 59.81306821
37 -0.00000005 -1.42907853 -1.00239244 26.73923293 -28.50626851
38 -0.00000009 -2.95162745 -0.82927869 31.87128197 -37.35181543
39 -0.00000004 -1.22090171 -0.31835354 15.49128180 -16.62625134
40 -0.00295428 -0.00000003 -0.00000000 0.00000000 -0.00000000
41 0.87924697 -0.00000001 -0.00000000 0.00000000 -0.00000000
42 0.00000001 0.06299178 -1.89843509 -0.02050191 0.89293862
43 0.02003078 0.00000019 0.00000002 -0.00000002 0.00000001
44 -5.96151681 0.00000008 0.00000001 -0.00000001 0.00000000
45 0.00000002 2.84530334 7.25237861 0.13246534 -3.13535045
46 -0.00192096 -0.00000002 -0.00000000 0.00000000 -0.00000000
47 0.57171260 -0.00000001 -0.00000000 0.00000000 -0.00000000
48 -0.00000001 -0.47127112 1.57146790 0.05126996 1.46714017
49 0.00000000 -0.04069072 -0.23105720 -3.52518159 3.80487594
50 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00067236 0.00000002 -0.00000001 -0.00000000 0.00000000
52 -0.00000000 -0.04069072 -0.23105720 -3.52518159 3.80487594
53 -0.20010633 0.00000001 -0.00000000 0.00000000 0.00000000
54 -0.00000001 -0.65070457 -1.43042707 -3.61086931 3.31953937
55 0.00000001 0.09348161 -0.35240087 -3.25388720 3.74795057
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00053949 0.00000001 0.00000000 0.00000000 0.00000000
58 0.00000001 0.09348161 -0.35240087 -3.25388720 3.74795057
59 -0.16056095 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000002 0.90456220 -3.77787069 -3.35128955 3.05861831
61 -0.01080302 -0.00000010 -0.00000001 0.00000001 -0.00000001
62 1.43786826 -0.00000002 -0.00000000 0.00000000 -0.00000000
63 0.00000000 -0.47166344 -1.14757262 -0.10637952 0.58636548
64 -0.00483126 -0.00000004 -0.00000000 0.00000000 -0.00000000
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00641788 -0.00000007 -0.00000001 0.00000000 -0.00000000
67 3.21517117 -0.00000004 -0.00000000 0.00000000 -0.00000000
68 0.00000000 -0.47166344 -1.14757262 -0.10637952 0.58636548
69 1.91007500 -0.00000003 -0.00000000 0.00000000 -0.00000000
70 -0.00000002 -2.09904718 -0.05752369 -0.04765068 2.22457929
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.72265232
2 -0.31035908
3 0.19351771
4 0.28994446
5 0.38227890
6 0.38227890
7 0.61469777
8 0.65813152
9 0.65813152
10 0.98324187
11 1.04538488
12 1.18536876
13 1.62735280
14 1.62735280
15 1.77565863
16 1.84733091
17 1.84733091
18 2.00431352
19 2.00431352
20 2.15570431
21 2.15570431
22 2.32733482
23 2.32733482
24 2.40062132
25 2.87069281
26 3.02739651
27 3.02739651
28 3.10867146
29 3.13467639
30 4.25748081
31 4.32666770
32 4.32666770
33 4.35806432
34 4.54913399
35 4.54913399
36 5.55199351
37 5.55613283
38 5.55613283
39 5.81376791
40 5.81376791
41 6.06335228
42 6.06335228
43 6.22759303
44 6.22759303
45 7.12214474
46 7.12214474
47 7.17126336
48 8.02393247
49 8.02393247
50 8.20941760
51 8.20941760
52 8.25181065
53 8.25181065
54 8.36539691
55 8.36539691
56 8.60818602
57 8.95847086
58 8.97494159
59 8.97494159
60 9.47520290
61 9.63183442
62 9.63183442
63 9.66201631
64 9.79131523
65 9.87803275
66 9.87803275
67 10.51509826
68 12.32074007
69 22.50265366
70 25.75998467
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.04023826
2 0.15200448
3 0.26903938
4 0.45686888
5 0.45686888
6 0.46119179
7 0.71037800
8 0.72186576
9 0.72186576
10 1.03926580
11 1.12558079
12 1.28175408
13 1.70017162
14 1.70017162
15 1.87868143
16 1.89505580
17 1.89505580
18 2.07768976
19 2.07768976
20 2.21523045
21 2.21523045
22 2.37173086
23 2.37173086
24 2.47078315
25 2.92276468
26 3.06634437
27 3.06634437
28 3.17985767
29 3.21635467
30 4.30789349
31 4.37729100
32 4.37729100
33 4.41395255
34 4.59955222
35 4.59955222
36 5.58853579
37 5.59435985
38 5.59435985
39 5.84735675
40 5.84735675
41 6.10666787
42 6.10666787
43 6.25997542
44 6.25997542
45 7.15406240
46 7.15406240
47 7.22191473
48 8.07122833
49 8.07122833
50 8.25557141
51 8.25557141
52 8.28977893
53 8.28977893
54 8.41038658
55 8.41038658
56 8.65479354
57 9.00009552
58 9.01316234
59 9.01316234
60 9.53631576
61 9.67885637
62 9.67885637
63 9.72102966
64 9.82264457
65 9.92247649
66 9.92247649
67 10.56251672
68 12.36041973
69 22.51653795
70 25.77624970
Total CPU time for UHF = 1.611 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.130 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 | 0.518167 | 14.100043 |
| 2 | 0.638785 | 17.382236 |
| 3 | 0.714018 | 19.429433 |
| 4 | 0.714018 | 19.429433 |
| 5 | 0.942567 | 25.648547 |
| 6 | 0.979651 | 26.657673 |
| 7 | 1.001006 | 27.238765 |
| 8 | 1.001006 | 27.238765 |
| 9 | 1.045160 | 28.440243 |
| 10 | 1.163371 | 31.656930 |
| 11 | 1.163371 | 31.656930 |
| 12 | 1.317053 | 35.838842 |
| 13 | 1.372995 | 37.361088 |
| 14 | 1.380975 | 37.578254 |
| 15 | 1.400064 | 38.097675 |
| 16 | 1.400064 | 38.097675 |
| 17 | 1.529769 | 41.627143 |
| 18 | 1.725150 | 46.943717 |
| 19 | 1.819193 | 49.502768 |
| 20 | 1.941684 | 52.835926 |
-------------------------------------------------------------
*** 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| -19.664371 -1.094939| 0.651431 -1.486514| 0.932574 0.963434| -19.056864 -2.527098|
| 2| -8.445301 4.136253| -0.068104 -0.549021| 0.964470 0.985000| -8.510985 3.595467|
| 3| 5.265885 7.320935| -0.179806 -0.896632| 0.993088 0.966170| 5.087322 6.454636|
| 4| 7.889791 12.432035| -0.199292 -0.840144| 0.990625 0.970729| 7.692367 11.616484|
| 5| 10.402339 12.432035| -0.520425 -0.840144| 0.982146 0.970729| 9.891205 11.616484|
| 6| 10.402339 12.549668| -0.520425 -1.585799| 0.982146 0.823355| 9.891205 11.243993|
| 7| 16.726778 19.330370| -0.496848 -0.799366| 0.982477 0.870345| 16.238636 18.634645|
| 8| 17.908671 19.642968| -0.443960 -0.404073| 0.980468 0.809804| 17.473382 19.315748|
| 9| 17.908671 19.642968| -0.443960 -0.404073| 0.980468 0.809804| 17.473382 19.315748|
| 10| 26.755374 28.279863| -0.593463 -0.816866| 0.889804 0.818320| 26.227308 27.611405|
| 11| 28.446372 30.628613| -0.990699 -1.513501| 0.905571 0.812511| 27.549224 29.398877|
| 12| 32.255527 34.878305| -0.815566 -2.199587| 0.536122 0.443336| 31.818284 33.903149|
| 13| 44.282525 46.264026| -1.220227 -1.366961| 0.667680 0.672736| 43.467804 45.344422|
| 14| 44.282525 46.264026| -1.220227 -1.366961| 0.667680 0.672736| 43.467804 45.344422|
| 15| 48.318132 51.121526| -1.085450 -1.242455| 0.890705 0.664601| 47.351317 50.295788|
| 16| 50.268434 51.567095| -0.575980 -0.638529| 0.903433 0.895683| 49.748075 50.995175|
| 17| 50.268434 51.567095| -0.575980 -0.638529| 0.903433 0.895683| 49.748075 50.995175|
| 18| 54.540149 56.536818| -1.217179 -1.435483| 0.745272 0.759093| 53.633020 55.447153|
| 19| 54.540149 56.536818| -1.217179 -1.435483| 0.745272 0.759093| 53.633020 55.447153|
| 20| 58.659702 60.279491| -0.861983 -0.967049| 0.895978 0.889642| 57.887384 59.419163|
| 21| 58.659702 60.279491| -0.861983 -0.967049| 0.895978 0.889642| 57.887384 59.419163|
| 22| 63.330006 64.538084| -1.774328 -1.246186| 0.264343 0.758221| 62.860975 63.593200|
| 23| 63.330006 64.538084| -1.774328 -1.246186| 0.264343 0.758221| 62.860975 63.593200|
| 24| 65.324234 67.233434| -1.538462 -1.700794| 0.703368 0.742446| 64.242128 65.970687|
| 25| 78.115530 79.532478| 3.683490 -0.966550| 0.059105 0.214698| 78.333243 79.324962|
| 26| 82.379655 83.439480| -2.401617 -1.892912| 0.633918 0.379453| 80.857227 82.721210|
| 27| 82.379655 83.439480| -2.401617 -1.892912| 0.633918 0.379453| 80.857227 82.721210|
| 28| 84.591259 86.528335| -1.949608 -1.437155| 0.249040 0.234434| 84.105728 86.191416|
| 29| 85.298889 87.521469| -0.629838 -5.710369| 0.059586 0.061686| 85.261360 87.169218|
| 30| 115.851954 117.223753| 1.452520 1.105401| 0.090071 0.078554| 115.982784 117.310587|
| 31| 117.734625 119.112155| -0.232021 -2.566305| 0.540843 0.097367| 117.609138 118.862283|
| 32| 117.734625 119.112155| -0.232021 -2.566305| 0.540843 0.097367| 117.609138 118.862283|
| 33| 118.588971 120.109767| 0.167802 0.554309| 0.627520 0.293161| 118.694270 120.272268|
| 34| 123.788241 125.160191| -1.004083 -1.534764| 0.379703 0.319726| 123.406988 124.669487|
| 35| 123.788241 125.160191| -1.004083 -1.534764| 0.379703 0.319726| 123.406988 124.669487|
| 36| 151.077439 152.071805| 0.014448 0.016782| 0.582902 0.648332| 151.085861 152.082685|
| 37| 151.190075 152.230285| -0.072709 0.152679| 0.482147 0.319117| 151.155019 152.279008|
| 38| 151.190075 152.230285| -0.072709 0.152679| 0.482147 0.319117| 151.155019 152.279008|
| 39| 158.200683 159.114682| -0.835669 -0.866321| 0.945346 0.943578| 157.410687 158.297240|
| 40| 158.200683 159.114682| -0.835669 -0.866321| 0.945346 0.943578| 157.410687 158.297240|
| 41| 164.992219 166.170897| -1.249612 -1.274170| 0.763877 0.754880| 164.037670 165.209051|
| 42| 164.992219 166.170897| -1.249612 -1.274170| 0.763877 0.754880| 164.037670 165.209051|
| 43| 169.461438 170.342608| -1.224866 -1.209755| 0.868336 0.886612| 168.397842 169.270024|
| 44| 169.461438 170.342608| -1.224866 -1.209755| 0.868336 0.886612| 168.397842 169.270024|
| 45| 193.803430 194.671954| -0.574802 -0.452095| 0.782581 0.723189| 193.353601 194.345004|
| 46| 193.803430 194.671954| -0.574802 -0.452095| 0.782581 0.723189| 193.353601 194.345004|
| 47| 195.140015 196.518310| -1.228565 -1.275098| 0.695439 0.660599| 194.285624 195.675981|
| 48| 218.342324 219.629310| -2.760399 -2.907340| 0.724049 0.698416| 216.343659 217.598778|
| 49| 218.342324 219.629310| -2.760399 -2.907340| 0.724049 0.698416| 216.343659 217.598778|
| 50| 223.389631 224.645540| -2.252625 -2.483900| 0.798631 0.687011| 221.590615 222.939074|
| 51| 223.389631 224.645540| -2.252625 -2.483900| 0.798631 0.687011| 221.590615 222.939074|
| 52| 224.543205 225.576375| -1.402951 -1.359758| 0.598323 0.506954| 223.703787 224.887039|
| 53| 224.543205 225.576375| -1.402951 -1.359758| 0.598323 0.506954| 223.703787 224.887039|
| 54| 227.634045 228.858276| -1.383074 -1.367398| 0.526675 0.445034| 226.905615 228.249737|
| 55| 227.634045 228.858276| -1.383074 -1.367398| 0.526675 0.445034| 226.905615 228.249737|
| 56| 234.240673 235.508928| -1.170451 -1.216685| 0.746327 0.725079| 233.367133 234.626735|
| 57| 243.772409 244.905074| -1.056458 -2.106792| 0.216806 0.176386| 243.543363 244.533466|
| 58| 244.220600 245.260640| -1.557031 -1.569926| 0.800272 0.785090| 242.974552 244.028107|
| 59| 244.220600 245.260640| -1.557031 -1.569926| 0.800272 0.785090| 242.974552 244.028107|
| 60| 257.833404 259.496369| -3.495076 -2.768809| 0.270890 0.470137| 256.886624 258.194649|
| 61| 262.095564 263.375097| -1.497588 -1.609440| 0.490760 0.571267| 261.360609 262.455678|
| 62| 262.095564 263.375097| -1.497588 -1.609440| 0.490760 0.571267| 261.360609 262.455678|
| 63| 262.916856 264.522691| -1.944902 -2.605236| 0.321620 0.393746| 262.291336 263.496891|
| 64| 266.435258 267.287773| -2.211596 -2.808769| 0.464356 0.172675| 265.408292 266.802770|
| 65| 268.794962 270.004338| -2.205164 -2.088648| 0.742253 0.661709| 267.158173 268.622261|
| 66| 268.794962 270.004338| -2.205164 -2.088648| 0.742253 0.661709| 267.158173 268.622261|
| 67| 286.130398 287.420720| -17.060306 -10.326129| 0.016961 0.070871| 285.841045 286.688898|
| 68| 335.264414 336.344153| -2.316152 -3.766657| 0.110388 0.052884| 335.008738 336.144958|
| 69| 612.328395 612.706206| -1.159604 -1.078110| 0.838500 0.918798| 611.356068 611.715641|
| 70| 700.964887 701.407481| -1.161951 -1.176732| 0.783616 0.786210| 700.054364 700.482322|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -2.527098 eV
UG0W0 HOMO-LUMO gap : -2.527098 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.933637 au
RPA@UG0W0 correlation energy: -0.031222 au
GM@UG0W0 total energy : -0.961555 au
GM@UG0W0 correlation energy: -0.059140 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.199082 | -5.417306 |
| 2 | 0.025783 | 0.701601 |
| 3 | 0.197917 | 5.385585 |
| 4 | 0.260548 | 7.089872 |
| 5 | 0.388359 | 10.567777 |
| 6 | 0.388359 | 10.567777 |
| 7 | 0.400494 | 10.897985 |
| 8 | 0.486022 | 13.225320 |
| 9 | 0.633704 | 17.243970 |
| 10 | 0.644305 | 17.532428 |
| 11 | 0.644305 | 17.532428 |
| 12 | 0.658681 | 17.923615 |
| 13 | 0.769369 | 20.935603 |
| 14 | 0.777824 | 21.165680 |
| 15 | 0.777824 | 21.165680 |
| 16 | 0.952480 | 25.918295 |
| 17 | 1.038909 | 28.270145 |
| 18 | 1.064024 | 28.953561 |
| 19 | 1.064024 | 28.953561 |
| 20 | 1.071416 | 29.154709 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -5.417306 eV f = 0.0000 <S**2> = 0.0226
-------------------------------------------------------------
1A -> 2B = -0.100078
1A -> 6B = 0.112376
2A -> 1B = -0.965672
2A -> 3B = 0.202566
-------------------------------------------------------------
Excitation n. 2: 0.701601 eV f = 0.0000 <S**2> = 1.9961
-------------------------------------------------------------
1A -> 1B = -0.681468
1A -> 3B = 0.196222
2A -> 2B = -0.595097
2A -> 6B = 0.367124
-------------------------------------------------------------
Excitation n. 3: 5.385585 eV f = 0.0000 <S**2> = 0.1799
-------------------------------------------------------------
1A -> 1B = -0.618900
1A -> 3B = 0.196289
2A -> 2B = 0.753489
-------------------------------------------------------------
Excitation n. 4: 7.089872 eV f = 0.0000 <S**2> = 0.9827
-------------------------------------------------------------
2A -> 1B = -0.217644
2A -> 3B = -0.965134
-------------------------------------------------------------
Excitation n. 5: 10.567777 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.994379
-------------------------------------------------------------
Excitation n. 6: 10.567777 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = 0.994379
-------------------------------------------------------------
Excitation n. 7: 10.897985 eV f = 0.0000 <S**2> = 0.8538
-------------------------------------------------------------
1A -> 1B = 0.296772
2A -> 2B = 0.265756
2A -> 6B = 0.905156
-------------------------------------------------------------
Excitation n. 8: 13.225320 eV f = 0.0000 <S**2> = 0.1488
-------------------------------------------------------------
1A -> 2B = 0.848895
1A -> 6B = -0.381705
2A -> 1B = -0.131259
2A -> 7B = 0.330270
-------------------------------------------------------------
Excitation n. 9: 17.243970 eV f = 0.0000 <S**2> = 0.9947
-------------------------------------------------------------
1A -> 1B = -0.249533
1A -> 3B = -0.938213
1A -> 11B = -0.107303
2A -> 6B = 0.170498
-------------------------------------------------------------
Excitation n. 10: 17.532428 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.555116
2A -> 9B = 0.827929
-------------------------------------------------------------
Excitation n. 11: 17.532428 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.555116
2A -> 8B = -0.827929
-------------------------------------------------------------
Excitation n. 12: 17.923615 eV f = 0.0000 <S**2> = 0.9061
-------------------------------------------------------------
1A -> 2B = 0.348762
2A -> 7B = -0.930452
-------------------------------------------------------------
Excitation n. 13: 20.935603 eV f = 0.0000 <S**2> = 0.9524
-------------------------------------------------------------
1A -> 2B = 0.384128
1A -> 6B = 0.892391
1A -> 12B = 0.113244
2A -> 3B = -0.121164
2A -> 7B = 0.109959
-------------------------------------------------------------
Excitation n. 14: 21.165680 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.828133
2A -> 9B = -0.556639
-------------------------------------------------------------
Excitation n. 15: 21.165680 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.828133
2A -> 8B = 0.556639
-------------------------------------------------------------
Excitation n. 16: 25.918295 eV f = 0.0000 <S**2> = 0.9879
-------------------------------------------------------------
1A -> 3B = 0.101984
1A -> 7B = -0.585551
2A -> 10B = 0.797824
-------------------------------------------------------------
Excitation n. 17: 28.270145 eV f = 0.0000 <S**2> = 0.9936
-------------------------------------------------------------
1A -> 6B = 0.108954
1A -> 12B = -0.119791
2A -> 11B = -0.981718
-------------------------------------------------------------
Excitation n. 18: 28.953561 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.992008
-------------------------------------------------------------
Excitation n. 19: 28.953561 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.992008
-------------------------------------------------------------
Excitation n. 20: 29.154709 eV f = 0.0000 <S**2> = 0.9973
-------------------------------------------------------------
1A -> 7B = 0.797286
2A -> 10B = 0.587106
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 = -0.9024149350
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.478 seconds
Total CPU time for QuAcK = 18.391 seconds
Reference in New Issue Copy Permalink