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sfBSE/output/H2/SF-BSE/h2_sf_bse_22.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000109 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.402897 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 2.9290754945
------------------
Nuclear repulsion energy = 0.3414046520
------------------
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 = 1.078 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9486241186 | -0.6870937712 | 1.000000 |
| 2 | -0.9647950208 | -0.6645295581 | 0.024390 |
| 3 | -0.9666728382 | -0.6561285009 | 0.008495 |
| 4 | -0.9669251711 | -0.6530742137 | 0.003087 |
| 5 | -0.9669648221 | -0.6519646510 | 0.001228 |
| 6 | -0.9669720046 | -0.6515593573 | 0.000545 |
| 7 | -0.9669734501 | -0.6514102971 | 0.000244 |
| 8 | -0.9669737608 | -0.6513551011 | 0.000111 |
| 9 | -0.9669738301 | -0.6513345324 | 0.000051 |
| 10 | -0.9669738458 | -0.6513268230 | 0.000024 |
| 11 | -0.9669738495 | -0.6513239184 | 0.000011 |
| 12 | -0.9669738503 | -0.6513228190 | 0.000005 |
| 13 | -0.9669738505 | -0.6513224011 | 0.000002 |
| 14 | -0.9669738505 | -0.6513222418 | 0.000001 |
| 15 | -0.9669738506 | -0.6513221808 | 0.000001 |
| 16 | -0.9669738506 | -0.6513221574 | 0.000000 |
| 17 | -0.9669738506 | -0.6513221484 | 0.000000 |
| 18 | -0.9669738506 | -0.6513221449 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6075726149 au
One-electron a energy: -1.6075726149 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0947682994 au
Kinetic a energy: 1.0947682994 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.7023409143 au
Potential a energy: -2.7023409143 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2991941123 au
Two-electron aa energy: 0.2991941123 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9505162572 au
Hartree aa energy: 0.9505162572 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6513221449 au
Exchange a energy: -0.6513221449 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3083785026 au
Nuclear repulsion: 0.3414046520 au
UHF energy: -0.9669738506 au
-------------------------------------------------
UHF HOMO a energy: -10.798015 eV
UHF LUMO a energy: 6.060597 eV
UHF HOMOa-LUMOa gap: 16.858612 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.000601 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 0.000002 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.70771267 -0.76568160 -0.09716813 -0.01186045 0.00000000
2 0.00358539 -0.00134936 -0.17345314 0.18552486 0.00000000
3 0.02849628 -0.02660731 1.76544698 -1.84820799 0.00000000
4 0.08060403 -0.14183417 -1.18343135 2.29240695 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.46042137
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03771244
7 0.00433860 0.00077516 0.05417385 0.10095378 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.65570129
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.13561606
10 -0.02401101 0.00735050 -0.19526219 -0.37248320 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.91229566
12 0.00000000 0.00000000 0.00000000 0.00000000 0.07472480
13 -0.00065457 0.01316039 0.10114449 0.15255827 0.00000000
14 -0.00045903 -0.00055869 -0.01684011 0.01443315 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00102595
17 -0.00045903 -0.00055869 -0.01684011 0.01443315 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00008403
19 -0.00081694 -0.00018897 -0.01539376 0.01672355 0.00000000
20 -0.00064458 -0.00152155 -0.18703974 0.18972996 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00693260
23 -0.00064458 -0.00152155 -0.18703974 0.18972996 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056784
25 -0.00418347 0.00045537 -0.19610281 0.17366189 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.67052668
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02456180
28 0.00361821 -0.00048383 0.03169467 0.06720123 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29986865
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29888510
32 0.00000000 0.00000000 0.00000000 0.00000000 0.05492185
33 0.00361821 -0.00048383 0.03169467 0.06720123 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02448124
35 0.00719440 -0.00054815 0.08072995 0.14562249 0.00000000
36 -0.70771324 0.76568136 -0.09716845 0.01186052 0.00000000
37 0.00358536 0.00134935 -0.17345344 -0.18552454 0.00000000
38 0.02849619 0.02660771 1.76544998 1.84820484 0.00000000
39 0.08060437 0.14183370 -1.18343526 -2.29240490 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.46042134
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03771244
42 -0.00433860 0.00077509 -0.05417370 0.10095384 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.65570118
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13561605
45 0.02401102 0.00735074 0.19526162 -0.37248342 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.91229557
47 0.00000000 0.00000000 0.00000000 0.00000000 0.07472479
48 0.00065464 0.01316016 -0.10114429 0.15255840 0.00000000
49 -0.00045903 0.00055868 -0.01684013 -0.01443312 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00102595
52 -0.00045903 0.00055868 -0.01684013 -0.01443312 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008403
54 -0.00081694 0.00018897 -0.01539379 -0.01672353 0.00000000
55 -0.00064458 0.00152152 -0.18704005 -0.18972963 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00693260
58 -0.00064458 0.00152152 -0.18704005 -0.18972963 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00056784
60 -0.00418348 -0.00045540 -0.19610308 -0.17366153 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.67052663
62 0.00000000 0.00000000 0.00000000 0.00000000 0.02456180
63 -0.00361821 -0.00048387 -0.03169457 0.06720126 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29986863
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29888508
67 0.00000000 0.00000000 0.00000000 0.00000000 0.05492185
68 -0.00361821 -0.00048387 -0.03169457 0.06720126 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.02448124
70 -0.00719440 -0.00054826 -0.08072973 0.14562258 0.00000000
6 7 8 9 10
1 0.00000000 0.01067988 0.00000000 0.00000000 0.55733715
2 0.00000000 0.06718592 0.00000000 0.00000000 -0.04398587
3 0.00000000 -0.80029913 0.00000000 0.00000000 0.11704396
4 0.00000000 0.35655695 0.00000000 0.00000000 1.06682186
5 0.03771244 0.00000000 0.56520153 -0.05333690 0.00000000
6 0.46042137 0.00000000 0.05333690 0.56520153 0.00000000
7 0.00000000 0.48404340 0.00000000 0.00000000 0.73149932
8 -0.13561606 0.00000000 -2.04789326 0.19325546 0.00000000
9 -1.65570129 0.00000000 -0.19325546 -2.04789326 0.00000000
10 0.00000000 -1.75293226 0.00000000 0.00000000 -2.68344512
11 0.07472480 0.00000000 1.27679429 -0.12048844 0.00000000
12 0.91229566 0.00000000 0.12048844 1.27679429 0.00000000
13 0.00000000 0.99252009 0.00000000 0.00000000 2.35520022
14 0.00000000 0.00296381 0.00000000 0.00000000 0.01466253
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00008403 0.00000000 -0.00018509 0.00001747 0.00000000
17 0.00000000 0.00296381 0.00000000 0.00000000 0.01466253
18 0.00102595 0.00000000 -0.00001747 -0.00018509 0.00000000
19 0.00000000 0.00649096 0.00000000 0.00000000 0.00048596
20 0.00000000 0.07257364 0.00000000 0.00000000 0.02466432
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00056784 0.00000000 0.00262837 -0.00024803 0.00000000
23 0.00000000 0.07257364 0.00000000 0.00000000 0.02466432
24 -0.00693260 0.00000000 0.00024803 0.00262837 0.00000000
25 0.00000000 0.05509687 0.00000000 0.00000000 0.10597742
26 0.05492185 0.00000000 0.81747791 -0.07714370 0.00000000
27 0.29986865 0.00000000 0.03449971 0.36558724 0.00000000
28 0.00000000 0.30812221 0.00000000 0.00000000 0.46781811
29 0.02456180 0.00000000 0.36558724 -0.03449971 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.02448124 0.00000000 0.36845882 -0.03477070 0.00000000
32 0.67052668 0.00000000 0.07714370 0.81747791 0.00000000
33 0.00000000 0.30812221 0.00000000 0.00000000 0.46781811
34 0.29888510 0.00000000 0.03477070 0.36845882 0.00000000
35 0.00000000 0.71472522 0.00000000 0.00000000 1.03793639
36 0.00000000 0.01067975 0.00000000 0.00000000 -0.55733751
37 0.00000000 0.06718595 0.00000000 0.00000000 0.04398566
38 0.00000000 -0.80029932 0.00000000 0.00000000 -0.11704292
39 0.00000000 0.35655703 0.00000000 0.00000000 -1.06682199
40 0.03771244 0.00000000 -0.56520157 0.05333691 0.00000000
41 0.46042134 0.00000000 -0.05333691 -0.56520157 0.00000000
42 0.00000000 -0.48404344 0.00000000 0.00000000 0.73149930
43 -0.13561605 0.00000000 2.04789340 -0.19325547 0.00000000
44 -1.65570118 0.00000000 0.19325547 2.04789340 0.00000000
45 0.00000000 1.75293240 0.00000000 0.00000000 -2.68344504
46 0.07472479 0.00000000 -1.27679436 0.12048845 0.00000000
47 0.91229557 0.00000000 -0.12048845 -1.27679436 0.00000000
48 0.00000000 -0.99252014 0.00000000 0.00000000 2.35520022
49 0.00000000 0.00296381 0.00000000 0.00000000 -0.01466254
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00008403 0.00000000 -0.00018509 0.00001747 0.00000000
52 0.00000000 0.00296381 0.00000000 0.00000000 -0.01466254
53 -0.00102595 0.00000000 -0.00001747 -0.00018509 0.00000000
54 0.00000000 0.00649096 0.00000000 0.00000000 -0.00048597
55 0.00000000 0.07257366 0.00000000 0.00000000 -0.02466447
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00056784 0.00000000 0.00262838 -0.00024803 0.00000000
58 0.00000000 0.07257366 0.00000000 0.00000000 -0.02466447
59 0.00693260 0.00000000 0.00024803 0.00262838 0.00000000
60 0.00000000 0.05509688 0.00000000 0.00000000 -0.10597759
61 0.05492185 0.00000000 -0.81747796 0.07714371 0.00000000
62 0.29986863 0.00000000 -0.03449972 -0.36558726 0.00000000
63 0.00000000 -0.30812223 0.00000000 0.00000000 0.46781810
64 0.02456180 0.00000000 -0.36558726 0.03449972 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.02448124 0.00000000 -0.36845884 0.03477070 0.00000000
67 0.67052663 0.00000000 -0.07714371 -0.81747796 0.00000000
68 0.00000000 -0.30812223 0.00000000 0.00000000 0.46781810
69 0.29888508 0.00000000 -0.03477070 -0.36845884 0.00000000
70 0.00000000 -0.71472527 0.00000000 0.00000000 1.03793636
11 12 13 14 15
1 2.01511931 1.87761001 0.22139019 0.00000000 0.00000000
2 0.95821786 1.23801155 0.08971343 0.00000000 0.00000000
3 -4.65406242 -5.99177631 -0.41796754 0.00000000 0.00000000
4 0.37449523 0.69223963 0.01747172 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.11157226 -1.37003732
6 0.00000000 0.00000000 0.00000000 -1.37003732 -0.11157226
7 -0.11271971 -0.18788482 1.38808596 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.42209599 5.18307358
9 0.00000000 0.00000000 0.00000000 5.18307358 0.42209599
10 0.44925131 0.72581622 -5.33985514 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.07972053 -0.97891806
12 0.00000000 0.00000000 0.00000000 -0.97891806 -0.07972053
13 -0.03687715 -1.17144681 1.14396809 0.00000000 0.00000000
14 0.04425627 0.03142896 -0.01168165 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00354217 -0.04349564
17 0.04425627 0.03142896 -0.01168165 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.04349564 -0.00354217
19 0.03963068 0.05032340 0.00864912 0.00000000 0.00000000
20 0.67280571 0.80046527 0.07446333 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.02791672 0.34279973
23 0.67280571 0.80046527 0.07446333 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.34279973 0.02791672
25 0.75496640 0.65692914 -0.14100503 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.16523573 -2.02899096
27 0.00000000 0.00000000 0.00000000 -0.90739234 -0.07389566
28 -0.06570916 -0.11285489 0.89849059 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.07389566 -0.90739234
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.07291786 -0.89538549
32 0.00000000 0.00000000 0.00000000 -2.02899096 -0.16523573
33 -0.06570916 -0.11285489 0.89849059 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.89538549 -0.07291786
35 -0.16720501 -0.26926469 2.08987010 0.00000000 0.00000000
36 2.01512023 -1.87760873 0.22139024 0.00000000 0.00000000
37 0.95821863 -1.23801099 0.08971343 0.00000000 0.00000000
38 -4.65406610 5.99177355 -0.41796762 0.00000000 0.00000000
39 0.37449549 -0.69223944 0.01747176 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.11157227 -1.37003741
41 0.00000000 0.00000000 0.00000000 -1.37003741 -0.11157227
42 0.11271998 -0.18788478 -1.38808604 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.42209601 5.18307391
44 0.00000000 0.00000000 0.00000000 5.18307391 0.42209601
45 -0.44925233 0.72581607 5.33985544 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.07972054 -0.97891812
47 0.00000000 0.00000000 0.00000000 -0.97891812 -0.07972054
48 0.03687834 -1.17144683 -1.14396815 0.00000000 0.00000000
49 0.04425629 -0.03142894 -0.01168165 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00354217 0.04349564
52 0.04425629 -0.03142894 -0.01168165 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.04349564 0.00354217
54 0.03963071 -0.05032338 0.00864913 0.00000000 0.00000000
55 0.67280620 -0.80046488 0.07446334 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.02791671 -0.34279972
58 0.67280620 -0.80046488 0.07446334 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.34279972 -0.02791671
60 0.75496679 -0.65692870 -0.14100499 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.16523574 -2.02899109
62 0.00000000 0.00000000 0.00000000 -0.90739240 -0.07389567
63 0.06570933 -0.11285487 -0.89849065 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.07389567 -0.90739240
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.07291786 -0.89538555
67 0.00000000 0.00000000 0.00000000 -2.02899109 -0.16523574
68 0.06570933 -0.11285487 -0.89849065 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.89538555 -0.07291786
70 0.16720540 -0.26926464 -2.08987022 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.03070573 -1.63625213 -0.05964607 0.79290539 0.00000000
6 -1.63625213 0.03070573 0.79290539 0.05964607 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.11709794 6.23993402 0.22697141 -3.01724573 0.00000000
9 6.23993402 -0.11709794 -3.01724573 -0.22697141 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.02566982 -1.36789766 -0.03423264 0.45507180 0.00000000
12 -1.36789766 0.02566982 0.45507180 0.03423264 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09057638
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000954
16 -0.00002677 -0.00142632 0.00585537 -0.07783834 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09057638
18 -0.00142632 0.00002677 -0.07783834 -0.00585537 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.64109308
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00006753
22 -0.00016619 -0.00885607 -0.04375225 0.58162079 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.64109308
24 -0.00885607 0.00016619 0.58162079 0.04375225 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 -0.04511075 -2.40386918 -0.08854739 1.17710520 0.00000000
27 -1.07504298 0.02017414 0.52641745 0.03959960 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.01032458
29 -0.02017414 -1.07504298 -0.03959960 0.52641745 0.00000000
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28 2.16281244 -1.39332121 0.09921502 0.11062715 0.48213882
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 2.16281244 -1.39332121 0.09921502 0.11062715 0.48213882
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 4.14567072 -2.93901245 1.28676831 0.18832135 0.83941263
36 5.42602443 6.43573287 -6.43685684 -54.69400559 55.99394710
37 -1.02198251 -1.43685772 1.54581521 26.47853786 -26.96926727
38 -3.58827760 -4.04972118 3.74781965 32.06479845 -33.51093904
39 -1.56378364 -1.75680516 1.53806729 15.48493184 -15.52516958
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45 -8.84416202 -5.34768425 -0.84712990 0.34394876 -2.20136285
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48 0.55872675 0.37098168 0.77417049 0.01838564 0.24895683
49 -0.27326323 -0.17021451 0.11222775 -3.53983585 3.59533839
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52 -0.27326323 -0.17021451 0.11222775 -3.53983585 3.59533839
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.47472243 -0.54359846 0.69758454 -3.46913035 3.56487657
55 0.26382026 0.32026957 -0.17553281 -3.29372472 3.42196572
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.26382026 0.32026957 -0.17553281 -3.29372472 3.42196572
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.11031760 0.46881240 -1.46179414 -3.24964480 3.82027069
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 2.16280539 1.39333185 0.09921513 -0.11062708 0.48213884
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 2.16280539 1.39333185 0.09921513 -0.11062708 0.48213884
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.14565586 2.93903300 1.28676856 -0.18832125 0.83941267
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.52953759 0.51051014 0.03305230 -0.15788834 0.00000000
2 -0.00412729 0.04777257 0.25268716 0.28166372 0.00000000
3 -0.42237907 -0.75242138 -2.02898359 -2.13923085 0.00000000
4 0.37299900 1.36137998 1.14803334 1.96269334 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.10475187
6 0.00000000 0.00000000 0.00000000 0.00000000 0.49869743
7 0.00042690 0.04514723 -0.05899343 0.13048584 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 -1.81245732
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13 0.01393049 0.07503194 -0.10103225 0.22603184 0.00000000
14 0.00504270 0.00741611 0.01814103 0.01493801 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00022251
17 0.00504270 0.00741611 0.01814103 0.01493801 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00105931
19 0.00495235 0.00799714 0.01644603 0.01743475 0.00000000
20 0.03903612 0.07908258 0.22027195 0.22462732 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.03903612 0.07908258 0.22027195 0.22462732 0.00000000
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25 0.04298127 0.07167277 0.23317832 0.20685605 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.06843097
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.72847224
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53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105932
54 0.00495235 -0.00799714 0.01644602 -0.01743476 0.00000000
55 0.03903613 -0.07908263 0.22027187 -0.22462744 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00178582
58 0.03903613 -0.07908263 0.22027187 -0.22462744 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00850185
60 0.04298128 -0.07167283 0.23317825 -0.20685616 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.15301633
62 0.00000000 0.00000000 0.00000000 0.00000000 0.32578277
63 -0.00018748 0.03071048 0.03436789 0.08586935 0.00000000
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68 -0.00018748 0.03071048 0.03436789 0.08586935 0.00000000
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70 0.00065701 0.06643314 0.08764784 0.18614147 0.00000000
6 7 8 9 10
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8 1.81245732 0.00000000 -2.23664757 -0.29688367 0.00000000
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24 -0.00178582 0.00000000 0.00087784 -0.00661340 0.00000000
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26 -0.72847224 0.00000000 0.88698810 0.11773526 0.00000000
27 0.06843097 0.00000000 0.05265281 -0.39667314 0.00000000
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29 -0.32578269 0.00000000 0.39667314 0.05265281 0.00000000
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31 -0.32440648 0.00000000 0.39982404 0.05307105 0.00000000
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33 0.00000000 -0.35419533 0.00000000 0.00000000 0.49998909
34 0.06814189 0.00000000 0.05307105 -0.39982404 0.00000000
35 0.00000000 -0.82078226 0.00000000 0.00000000 1.11171426
36 0.00000000 -0.05549273 0.00000000 0.00000000 -0.38666899
37 0.00000000 -0.09997219 0.00000000 0.00000000 0.19962975
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43 1.81245777 0.00000000 2.23664747 0.29688366 0.00000000
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46 -0.93191481 0.00000000 -1.31901498 -0.17508078 0.00000000
47 0.19574960 0.00000000 -0.17508078 1.31901498 0.00000000
48 0.00000000 1.05736349 0.00000000 0.00000000 2.52115367
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00105932 0.00000000 -0.00041583 -0.00005520 0.00000000
52 0.00000000 -0.00357602 0.00000000 0.00000000 -0.01177827
53 -0.00022251 0.00000000 -0.00005520 0.00041583 0.00000000
54 0.00000000 -0.00730754 0.00000000 0.00000000 0.00542881
55 0.00000000 -0.09033541 0.00000000 0.00000000 0.06881658
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00850185 0.00000000 0.00661338 0.00087783 0.00000000
58 0.00000000 -0.09033541 0.00000000 0.00000000 0.06881658
59 0.00178582 0.00000000 0.00087783 -0.00661338 0.00000000
60 0.00000000 -0.07191183 0.00000000 0.00000000 -0.04244222
61 -0.72847241 0.00000000 -0.88698805 -0.11773525 0.00000000
62 0.06843098 0.00000000 -0.05265281 0.39667312 0.00000000
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64 -0.32578277 0.00000000 -0.39667312 -0.05265281 0.00000000
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69 0.06814191 0.00000000 -0.05307104 0.39982402 0.00000000
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11 12 13 14 15
1 2.06184871 -1.99971415 -0.31876485 0.00000000 0.00000000
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16 17 18 19 20
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63 2.12796755 1.35185041 0.08177190 -0.11074925 0.48233684
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 2.12796755 1.35185041 0.08177190 -0.11074925 0.48233684
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.10949722 2.85297827 1.23884712 -0.18855942 0.83978220
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.61236466
2 -0.39681973
3 0.22272284
4 0.26695659
5 0.39684203
6 0.39684203
7 0.53379349
8 0.60736947
9 0.60736947
10 0.90509901
11 1.11924997
12 1.17618916
13 1.60677648
14 1.71746473
15 1.71746473
16 1.90290060
17 1.90290060
18 1.92296496
19 1.92296496
20 1.95157486
21 1.95157486
22 2.17866792
23 2.17866792
24 2.22552120
25 2.47937845
26 2.65353226
27 2.65353226
28 3.02452942
29 3.07392678
30 3.57645653
31 4.38411154
32 4.38411154
33 4.50563583
34 4.50563583
35 4.57770182
36 4.80848962
37 5.69557078
38 5.69557078
39 5.84831919
40 5.87253854
41 5.87253854
42 6.02816495
43 6.02816495
44 6.06973258
45 6.06973258
46 6.24427166
47 6.24427166
48 6.82861648
49 6.82861648
50 7.82091883
51 8.06860288
52 8.06860288
53 8.14367685
54 8.14367685
55 8.19434595
56 8.19434595
57 8.56699691
58 8.56699691
59 8.70267514
60 9.21934184
61 9.57988456
62 9.69960497
63 9.69960497
64 9.73163695
65 9.73163695
66 9.88021280
67 9.90914994
68 10.15097349
69 22.60207223
70 23.44903170
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.00002209
2 0.12832067
3 0.30646071
4 0.40879925
5 0.46923002
6 0.46923002
7 0.63075310
8 0.67313890
9 0.67313890
10 0.96667961
11 1.21272636
12 1.26081592
13 1.69247883
14 1.77927557
15 1.77927557
16 1.97616098
17 1.97616098
18 1.98427655
19 1.98427655
20 1.99818341
21 1.99818341
22 2.22440258
23 2.22440258
24 2.30153664
25 2.53123891
26 2.69673958
27 2.69673958
28 3.10562600
29 3.14028734
30 3.63093716
31 4.43681455
32 4.43681455
33 4.55451651
34 4.55451651
35 4.62698329
36 4.85080634
37 5.73095360
38 5.73095360
39 5.88645243
40 5.90706309
41 5.90706309
42 6.06122724
43 6.06122724
44 6.10261209
45 6.10261209
46 6.27694906
47 6.27694906
48 6.86216560
49 6.86216560
50 7.86059250
51 8.11533954
52 8.11533954
53 8.19036644
54 8.19036644
55 8.24022645
56 8.24022645
57 8.60965992
58 8.60965992
59 8.74714382
60 9.26276723
61 9.63769430
62 9.74517798
63 9.74517798
64 9.77671008
65 9.77671008
66 9.92917575
67 9.96063784
68 10.19917389
69 22.61545631
70 23.46250239
Total CPU time for UHF = 1.383 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.001 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 | 0.632744 | 17.217837 |
| 2 | 0.690622 | 18.792790 |
| 3 | 0.815501 | 22.190903 |
| 4 | 0.815501 | 22.190903 |
| 5 | 0.862623 | 23.473162 |
| 6 | 0.899339 | 24.472250 |
| 7 | 0.982167 | 26.726132 |
| 8 | 1.010599 | 27.499795 |
| 9 | 1.010599 | 27.499795 |
| 10 | 1.087513 | 29.592745 |
| 11 | 1.087513 | 29.592745 |
| 12 | 1.182408 | 32.174953 |
| 13 | 1.244895 | 33.875320 |
| 14 | 1.244895 | 33.875320 |
| 15 | 1.342604 | 36.534107 |
| 16 | 1.529152 | 41.610345 |
| 17 | 1.559638 | 42.439907 |
| 18 | 1.601464 | 43.578053 |
| 19 | 1.780162 | 48.440665 |
| 20 | 1.821774 | 49.572997 |
-------------------------------------------------------------
*** 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| -16.663291 -0.000601| 0.301907 -1.084488| 0.951846 0.975081| -16.375923 -1.058064|
| 2| -10.798015 3.491783| -0.022100 -0.645252| 0.965197 0.984662| -10.819345 2.856428|
| 3| 6.060597 8.339221| -0.161722 -0.874662| 0.994162 0.972598| 5.899819 7.488527|
| 4| 7.264259 11.123994| -0.146753 -1.313674| 0.994034 0.957141| 7.118381 9.866624|
| 5| 10.798622 12.768399| -0.405407 -0.715133| 0.986748 0.975746| 10.398587 12.070611|
| 6| 10.798622 12.768399| -0.405407 -0.715133| 0.986748 0.975746| 10.398587 12.070611|
| 7| 14.525261 17.163666| -0.476839 -0.857154| 0.985209 0.964171| 14.055475 16.337223|
| 8| 16.527365 18.317042| -0.381534 -0.732851| 0.987190 0.953436| 16.150718 17.618316|
| 9| 16.527365 18.317042| -0.381534 -0.732851| 0.987190 0.953436| 16.150718 17.618316|
| 10| 24.628999 26.304692| -0.585171 -0.916226| 0.933807 0.613352| 24.082561 25.742723|
| 11| 30.456343 32.999965| -0.792918 -0.995900| 0.685216 0.616167| 29.913023 32.386324|
| 12| 32.005737 34.308549| -1.014225 -3.978265| 0.541186 0.105768| 31.456853 33.887776|
| 13| 43.722615 46.054695| -0.541006 -0.158081| 0.719419 0.252123| 43.333405 46.014839|
| 14| 46.734596 48.416554| -1.659726 -1.527336| 0.259804 0.286131| 46.303392 47.979536|
| 15| 46.734596 48.416554| -1.659726 -1.527336| 0.259804 0.286131| 46.303392 47.979536|
| 16| 51.780563 53.774079| -1.352724 -1.622233| 0.736127 0.720441| 50.784786 52.605357|
| 17| 51.780563 53.774079| -1.352724 -1.622233| 0.736127 0.720441| 50.784786 52.605357|
| 18| 52.326542 53.994915| -0.463770 -0.587653| 0.901558 0.890546| 51.908426 53.471583|
| 19| 52.326542 53.994915| -0.463770 -0.587653| 0.901558 0.890546| 51.908426 53.471583|
| 20| 53.105057 54.373340| -0.314052 -0.360981| 0.870766 0.835561| 52.831591 54.071719|
| 21| 53.105057 54.373340| -0.314052 -0.360981| 0.870766 0.835561| 52.831591 54.071719|
| 22| 59.284574 60.529077| -0.724534 -0.869946| 0.943032 0.925962| 58.601316 59.723541|
| 23| 59.284574 60.529077| -0.724534 -0.869946| 0.943032 0.925962| 58.601316 59.723541|
| 24| 60.559516 62.628002| -1.672536 -2.413013| 0.492912 0.213727| 59.735103 62.112275|
| 25| 67.467324 68.878519| 0.043867 -1.353391| 0.204751 0.356200| 67.476306 68.396442|
| 26| 72.206291 73.382022| -1.672570 -0.585932| 0.399956 0.221281| 71.537336 73.252366|
| 27| 72.206291 73.382022| -1.672570 -0.585932| 0.399956 0.221281| 71.537336 73.252366|
| 28| 82.301638 84.508388| 3.096653 1.909548| 0.111180 0.198358| 82.645925 84.887161|
| 29| 83.645808 85.451571| 1.073522 1.119451| 0.449375 0.416829| 84.128222 85.918191|
| 30| 97.320339 98.802833| 8.051795 -5.402187| 0.030051 0.053006| 97.562304 98.516483|
| 31| 119.297752 120.731873| -0.780433 -0.708230| 0.536648 0.488596| 118.878933 120.385835|
| 32| 119.297752 120.731873| -0.780433 -0.708230| 0.536648 0.488596| 118.878933 120.385835|
| 33| 122.604596 123.934707| -0.836610 -0.912062| 0.890356 0.895831| 121.859714 123.117654|
| 34| 122.604596 123.934707| -0.836610 -0.912062| 0.890356 0.895831| 121.859714 123.117654|
| 35| 124.565611 125.906628| -0.225403 -0.134181| 0.467258 0.230612| 124.460290 125.875685|
| 36| 130.845667 131.997164| -0.899332 -0.921850| 0.844711 0.770770| 130.085992 131.286630|
| 37| 154.984375 155.947191| -0.457667 0.011533| 0.458872 0.556689| 154.774365 155.953611|
| 38| 154.984375 155.947191| -0.457667 0.011533| 0.458872 0.556689| 154.774365 155.953611|
| 39| 159.140871 160.178529| -0.437502 -0.403369| 0.881549 0.861206| 158.755192 159.831146|
| 40| 159.799913 160.739374| -0.740740 -0.746317| 0.881919 0.915930| 159.146640 160.055800|
| 41| 159.799913 160.739374| -0.740740 -0.746317| 0.881919 0.915930| 159.146640 160.055800|
| 42| 164.034723 164.934394| -0.817777 -0.858627| 0.957751 0.955380| 163.251497 164.114079|
| 43| 164.034723 164.934394| -0.817777 -0.858627| 0.957751 0.955380| 163.251497 164.114079|
| 44| 165.165836 166.060533| -0.854431 -0.898158| 0.955726 0.952911| 164.349235 165.204669|
| 45| 165.165836 166.060533| -0.854431 -0.898158| 0.955726 0.952911| 164.349235 165.204669|
| 46| 169.915286 170.804484| -0.766814 -0.973871| 0.786405 0.334147| 169.312260 170.479067|
| 47| 169.915286 170.804484| -0.766814 -0.973871| 0.786405 0.334147| 169.312260 170.479067|
| 48| 185.816119 186.729037| 0.069615 0.305241| 0.692790 0.565640| 185.864347 186.901693|
| 49| 185.816119 186.729037| 0.069615 0.305241| 0.692790 0.565640| 185.864347 186.901693|
| 50| 212.818041 213.897617| -2.539801 -2.198420| 0.129804 0.197140| 212.488365 213.464221|
| 51| 219.557868 220.829637| -2.420347 -2.202021| 0.245264 0.321120| 218.964243 220.122525|
| 52| 219.557868 220.829637| -2.420347 -2.202021| 0.245264 0.321120| 218.964243 220.122525|
| 53| 221.600734 222.871223| -2.917102 -3.072960| 0.483039 0.433920| 220.191660 221.537804|
| 54| 221.600734 222.871223| -2.917102 -3.072960| 0.483039 0.433920| 220.191660 221.537804|
| 55| 222.979511 224.227983| -1.818495 -2.011957| 0.621824 0.656258| 221.848727 222.907620|
| 56| 222.979511 224.227983| -1.818495 -2.011957| 0.621824 0.656258| 221.848727 222.907620|
| 57| 233.119860 234.280779| -1.059495 -2.154418| 0.119376 0.233611| 232.993381 233.777483|
| 58| 233.119860 234.280779| -1.059495 -2.154418| 0.119376 0.233611| 232.993381 233.777483|
| 59| 236.811853 238.021907| -3.427504 -3.942953| 0.232822 0.153980| 236.013854 237.414771|
| 60| 250.871070 252.052735| -2.556412 -0.344636| 0.316598 0.143366| 250.061716 252.003326|
| 61| 260.681937 262.255020| -2.352117 -2.877361| 0.716300 0.312361| 258.997116 261.356244|
| 62| 263.939695 265.179800| -1.600574 -1.703730| 0.579909 0.619783| 263.011508 264.123857|
| 63| 263.939695 265.179800| -1.600574 -1.703730| 0.579909 0.619783| 263.011508 264.123857|
| 64| 264.811330 266.037832| -1.871245 -1.950396| 0.672169 0.613206| 263.553536 264.841837|
| 65| 264.811330 266.037832| -1.871245 -1.950396| 0.672169 0.613206| 263.553536 264.841837|
| 66| 268.854284 270.186634| -2.272248 -2.591863| 0.671305 0.363711| 267.328913 269.243945|
| 67| 269.641704 271.042761| -1.843771 -2.011184| 0.746156 0.754468| 268.265964 269.525387|
| 68| 276.222058 277.533658| -3.259244 -3.284298| 0.568665 0.594115| 274.368639 275.582408|
| 69| 615.033712 615.397912| -0.927940 -0.930967| 0.969322 0.969108| 614.134240 614.495704|
| 70| 638.080653 638.447210| -2.979341 -2.978226| 0.483785 0.483593| 636.639292 637.006960|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -1.058064 eV
UG0W0 HOMO-LUMO gap : -1.058064 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.997007 au
RPA@UG0W0 correlation energy: -0.030033 au
GM@UG0W0 total energy : -1.024227 au
GM@UG0W0 correlation energy: -0.057253 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.067154 | -1.827359 |
| 2 | 0.025656 | 0.698139 |
| 3 | 0.257403 | 7.004294 |
| 4 | 0.350223 | 9.530049 |
| 5 | 0.393878 | 10.717959 |
| 6 | 0.428955 | 11.672472 |
| 7 | 0.484336 | 13.179449 |
| 8 | 0.484336 | 13.179449 |
| 9 | 0.596802 | 16.239823 |
| 10 | 0.614432 | 16.719558 |
| 11 | 0.614432 | 16.719558 |
| 12 | 0.643394 | 17.507656 |
| 13 | 0.669302 | 18.212634 |
| 14 | 0.776045 | 21.117249 |
| 15 | 0.776045 | 21.117249 |
| 16 | 0.824190 | 22.427351 |
| 17 | 0.922699 | 25.107911 |
| 18 | 0.922699 | 25.107911 |
| 19 | 1.034822 | 28.158937 |
| 20 | 1.182036 | 32.164825 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.827359 eV f = 0.0000 <S**2> = 0.0150
-------------------------------------------------------------
1A -> 2B = -0.223883
1A -> 4B = 0.183433
2A -> 1B = -0.919103
2A -> 3B = 0.254988
-------------------------------------------------------------
Excitation n. 2: 0.698139 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = 0.676874
1A -> 3B = -0.230379
2A -> 2B = 0.589325
2A -> 4B = -0.363460
-------------------------------------------------------------
Excitation n. 3: 7.004294 eV f = 0.0000 <S**2> = 0.1617
-------------------------------------------------------------
1A -> 1B = 0.633850
1A -> 3B = -0.172426
1A -> 7B = -0.105003
2A -> 2B = -0.740957
-------------------------------------------------------------
Excitation n. 4: 9.530049 eV f = 0.0000 <S**2> = 0.6564
-------------------------------------------------------------
1A -> 2B = -0.460413
1A -> 4B = 0.346725
2A -> 1B = 0.389005
2A -> 3B = 0.703769
-------------------------------------------------------------
Excitation n. 5: 10.717959 eV f = 0.0000 <S**2> = 0.4601
-------------------------------------------------------------
1A -> 2B = 0.749728
1A -> 4B = -0.133858
2A -> 3B = 0.605031
2A -> 7B = 0.223028
-------------------------------------------------------------
Excitation n. 6: 11.672472 eV f = 0.0000 <S**2> = 0.9198
-------------------------------------------------------------
1A -> 1B = -0.319085
1A -> 3B = -0.313391
2A -> 2B = -0.291645
2A -> 4B = -0.834871
-------------------------------------------------------------
Excitation n. 7: 13.179449 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.170698
2A -> 5B = -0.658421
2A -> 6B = 0.727280
-------------------------------------------------------------
Excitation n. 8: 13.179449 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.170698
2A -> 5B = 0.727280
2A -> 6B = 0.658421
-------------------------------------------------------------
Excitation n. 9: 16.239823 eV f = 0.0000 <S**2> = 0.9649
-------------------------------------------------------------
1A -> 1B = 0.192604
1A -> 3B = 0.888032
1A -> 7B = 0.120896
2A -> 2B = -0.104477
2A -> 4B = -0.376466
-------------------------------------------------------------
Excitation n. 10: 16.719558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.264116
1A -> 6B = 0.717049
2A -> 8B = -0.640596
-------------------------------------------------------------
Excitation n. 11: 16.719558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.717049
1A -> 6B = -0.264116
2A -> 9B = 0.640596
-------------------------------------------------------------
Excitation n. 12: 17.507656 eV f = 0.0000 <S**2> = 0.9934
-------------------------------------------------------------
1A -> 2B = -0.374517
1A -> 4B = -0.413833
2A -> 7B = 0.818553
-------------------------------------------------------------
Excitation n. 13: 18.212634 eV f = 0.0000 <S**2> = 0.8887
-------------------------------------------------------------
1A -> 2B = 0.187617
1A -> 4B = 0.793136
1A -> 10B = -0.135972
2A -> 3B = -0.245526
2A -> 7B = 0.499389
-------------------------------------------------------------
Excitation n. 14: 21.117249 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.634413
2A -> 8B = -0.752139
2A -> 9B = -0.140765
-------------------------------------------------------------
Excitation n. 15: 21.117249 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.634413
2A -> 8B = 0.140765
2A -> 9B = -0.752139
-------------------------------------------------------------
Excitation n. 16: 22.427351 eV f = 0.0000 <S**2> = 0.9686
-------------------------------------------------------------
1A -> 3B = 0.127399
1A -> 7B = -0.912769
2A -> 10B = 0.364231
-------------------------------------------------------------
Excitation n. 17: 25.107911 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.951725
1A -> 9B = -0.232139
2A -> 6B = -0.186767
-------------------------------------------------------------
Excitation n. 18: 25.107911 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.232139
1A -> 9B = -0.951725
2A -> 5B = -0.186767
-------------------------------------------------------------
Excitation n. 19: 28.158937 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.358822
1A -> 11B = 0.104837
2A -> 10B = 0.917667
-------------------------------------------------------------
Excitation n. 20: 32.164825 eV f = 0.0000 <S**2> = 0.9971
-------------------------------------------------------------
1A -> 4B = -0.144754
1A -> 10B = -0.546285
1A -> 12B = 0.244058
2A -> 11B = -0.778385
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 = -0.9669738506
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.506 seconds
Total CPU time for QuAcK = 17.970 seconds
Reference in New Issue Copy Permalink