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sfBSE/output/H2/SF-BSE/h2_sf_bse_21.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.640920 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 2.8345891882
------------------
Nuclear repulsion energy = 0.3527848071
------------------
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 = 1.195 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9438097931 | -0.6913999077 | 1.000000 |
| 2 | -0.9603913396 | -0.6667817440 | 0.024108 |
| 3 | -0.9623023842 | -0.6577215213 | 0.008292 |
| 4 | -0.9625604766 | -0.6544479641 | 0.002987 |
| 5 | -0.9626018115 | -0.6532635954 | 0.001287 |
| 6 | -0.9626095165 | -0.6528321079 | 0.000575 |
| 7 | -0.9626111165 | -0.6526736248 | 0.000260 |
| 8 | -0.9626114709 | -0.6526149482 | 0.000120 |
| 9 | -0.9626115522 | -0.6525930622 | 0.000056 |
| 10 | -0.9626115712 | -0.6525848435 | 0.000026 |
| 11 | -0.9626115756 | -0.6525817385 | 0.000012 |
| 12 | -0.9626115767 | -0.6525805591 | 0.000006 |
| 13 | -0.9626115770 | -0.6525801090 | 0.000003 |
| 14 | -0.9626115770 | -0.6525799365 | 0.000001 |
| 15 | -0.9626115770 | -0.6525798701 | 0.000001 |
| 16 | -0.9626115770 | -0.6525798445 | 0.000000 |
| 17 | -0.9626115770 | -0.6525798346 | 0.000000 |
| 18 | -0.9626115770 | -0.6525798308 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6204037624 au
One-electron a energy: -1.6204037624 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1016691967 au
Kinetic a energy: 1.1016691967 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.7220729591 au
Potential a energy: -2.7220729591 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3050073783 au
Two-electron aa energy: 0.3050073783 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9575872090 au
Hartree aa energy: 0.9575872090 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6525798308 au
Exchange a energy: -0.6525798308 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3153963841 au
Nuclear repulsion: 0.3527848071 au
UHF energy: -0.9626115770 au
-------------------------------------------------
UHF HOMO a energy: -10.596716 eV
UHF LUMO a energy: 5.995916 eV
UHF HOMOa-LUMOa gap: 16.592633 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.071913 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 0.71173724 -0.76470497 0.09785575 -0.02031000 0.00000000
2 -0.00332085 -0.00207630 0.17328646 0.18411545 0.00000000
3 -0.03247421 -0.03029298 -1.74815703 -1.84391803 0.00000000
4 -0.08621518 -0.15998627 1.17529320 2.34058053 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.30109135
6 0.00000000 0.00000000 0.00000000 0.00000000 0.34654668
7 -0.00456039 0.00087108 -0.05140161 0.10668975 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.08265954
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.24610710
10 0.02578368 0.00807712 0.18434501 -0.39369337 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.59544976
12 0.00000000 0.00000000 0.00000000 0.00000000 0.68534395
13 0.00005786 0.01398954 -0.09422674 0.16259391 0.00000000
14 0.00045489 -0.00055673 0.01678569 0.01430686 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00078803
17 0.00045489 -0.00055673 0.01678569 0.01430686 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00090700
19 0.00089584 -0.00011806 0.01508149 0.01623476 0.00000000
20 0.00079563 -0.00164598 0.18680824 0.18822621 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00485002
23 0.00079563 -0.00164598 0.18680824 0.18822621 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00558222
25 0.00446592 0.00040114 0.19222699 0.17216945 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.43815858
27 0.00000000 0.00000000 0.00000000 0.00000000 0.22553284
28 -0.00382032 -0.00051194 -0.02951634 0.07064094 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.19595047
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.19619025
32 0.00000000 0.00000000 0.00000000 0.00000000 0.50430675
33 -0.00382032 -0.00051194 -0.02951634 0.07064094 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.22580881
35 -0.00767847 -0.00066487 -0.07772317 0.15394600 0.00000000
36 0.71173791 0.76470471 0.09785615 0.02031008 0.00000000
37 -0.00332081 0.00207629 0.17328679 -0.18411509 0.00000000
38 -0.03247411 0.03029349 -1.74816040 1.84391449 0.00000000
39 -0.08621559 0.15998568 1.17529773 -2.34057823 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.30109133
41 0.00000000 0.00000000 0.00000000 0.00000000 0.34654665
42 0.00456039 0.00087099 0.05140143 0.10668981 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.08265946
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.24610700
45 -0.02578369 0.00807739 -0.18434432 -0.39369360 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.59544969
47 0.00000000 0.00000000 0.00000000 0.00000000 0.68534388
48 -0.00005795 0.01398927 0.09422649 0.16259404 0.00000000
49 0.00045489 0.00055672 0.01678571 -0.01430683 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00078803
52 0.00045489 0.00055672 0.01678571 -0.01430683 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00090700
54 0.00089584 0.00011805 0.01508152 -0.01623473 0.00000000
55 0.00079563 0.00164594 0.18680858 -0.18822583 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00485002
58 0.00079563 0.00164594 0.18680858 -0.18822583 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00558223
60 0.00446593 -0.00040118 0.19222730 -0.17216905 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.43815855
62 0.00000000 0.00000000 0.00000000 0.00000000 0.22553282
63 0.00382032 -0.00051199 0.02951622 0.07064098 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.19595046
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.19619024
67 0.00000000 0.00000000 0.00000000 0.00000000 0.50430671
68 0.00382032 -0.00051199 0.02951622 0.07064098 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.22580879
70 0.00767847 -0.00066499 0.07772290 0.15394610 0.00000000
6 7 8 9 10
1 0.00000000 -0.02786140 0.00000000 0.00000000 -0.56596225
2 0.00000000 -0.06411166 0.00000000 0.00000000 0.05770082
3 0.00000000 0.83990828 0.00000000 0.00000000 -0.31907431
4 0.00000000 -0.36546438 0.00000000 0.00000000 -1.08436625
5 0.34654668 0.00000000 -0.12049912 -0.55966606 0.00000000
6 0.30109135 0.00000000 0.55966606 -0.12049912 0.00000000
7 0.00000000 -0.49682900 0.00000000 0.00000000 -0.73282972
8 -1.24610710 0.00000000 0.43669992 2.02828135 0.00000000
9 -1.08265954 0.00000000 -2.02828135 0.43669992 0.00000000
10 0.00000000 1.79782062 0.00000000 0.00000000 2.69451100
11 0.68534395 0.00000000 -0.27458816 -1.27534265 0.00000000
12 0.59544976 0.00000000 1.27534265 -0.27458816 0.00000000
13 0.00000000 -1.01390351 0.00000000 0.00000000 -2.46687118
14 0.00000000 -0.00329217 0.00000000 0.00000000 -0.01520242
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00090700 0.00000000 0.00013703 0.00063644 0.00000000
17 0.00000000 -0.00329217 0.00000000 0.00000000 -0.01520242
18 0.00078803 0.00000000 -0.00063644 0.00013703 0.00000000
19 0.00000000 -0.00890407 0.00000000 0.00000000 0.00429000
20 0.00000000 -0.07317254 0.00000000 0.00000000 -0.01344093
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00558222 0.00000000 -0.00102000 -0.00473747 0.00000000
23 0.00000000 -0.07317254 0.00000000 0.00000000 -0.01344093
24 -0.00485002 0.00000000 0.00473747 -0.00102000 0.00000000
25 0.00000000 -0.06144713 0.00000000 0.00000000 -0.10961358
26 0.50430675 0.00000000 -0.17430000 -0.80954776 0.00000000
27 0.19595047 0.00000000 0.36204077 -0.07794933 0.00000000
28 0.00000000 -0.31621919 0.00000000 0.00000000 -0.46871400
29 0.22553284 0.00000000 -0.07794933 -0.36204077 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.22580881 0.00000000 -0.07836751 -0.36398300 0.00000000
32 0.43815858 0.00000000 0.80954776 -0.17430000 0.00000000
33 0.00000000 -0.31621919 0.00000000 0.00000000 -0.46871400
34 0.19619025 0.00000000 0.36398300 -0.07836751 0.00000000
35 0.00000000 -0.73482329 0.00000000 0.00000000 -1.03929152
36 0.00000000 -0.02786124 0.00000000 0.00000000 0.56596272
37 0.00000000 -0.06411169 0.00000000 0.00000000 -0.05770054
38 0.00000000 0.83990848 0.00000000 0.00000000 0.31907296
39 0.00000000 -0.36546447 0.00000000 0.00000000 1.08436640
40 0.34654665 0.00000000 0.12049913 0.55966610 0.00000000
41 0.30109133 0.00000000 -0.55966610 0.12049913 0.00000000
42 0.00000000 0.49682905 0.00000000 0.00000000 -0.73282969
43 -1.24610700 0.00000000 -0.43669996 -2.02828150 0.00000000
44 -1.08265946 0.00000000 2.02828150 -0.43669996 0.00000000
45 0.00000000 -1.79782080 0.00000000 0.00000000 2.69451089
46 0.68534388 0.00000000 0.27458818 1.27534273 0.00000000
47 0.59544969 0.00000000 -1.27534273 0.27458818 0.00000000
48 0.00000000 1.01390358 0.00000000 0.00000000 -2.46687116
49 0.00000000 -0.00329217 0.00000000 0.00000000 0.01520243
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00090700 0.00000000 0.00013703 0.00063644 0.00000000
52 0.00000000 -0.00329217 0.00000000 0.00000000 0.01520243
53 -0.00078803 0.00000000 -0.00063644 0.00013703 0.00000000
54 0.00000000 -0.00890407 0.00000000 0.00000000 -0.00428999
55 0.00000000 -0.07317257 0.00000000 0.00000000 0.01344113
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00558223 0.00000000 -0.00102000 -0.00473747 0.00000000
58 0.00000000 -0.07317257 0.00000000 0.00000000 0.01344113
59 0.00485002 0.00000000 0.00473747 -0.00102000 0.00000000
60 0.00000000 -0.06144715 0.00000000 0.00000000 0.10961379
61 0.50430671 0.00000000 0.17430002 0.80954782 0.00000000
62 0.19595046 0.00000000 -0.36204079 0.07794934 0.00000000
63 0.00000000 0.31621922 0.00000000 0.00000000 -0.46871398
64 0.22553282 0.00000000 0.07794934 0.36204079 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.22580879 0.00000000 0.07836751 0.36398303 0.00000000
67 0.43815855 0.00000000 -0.80954782 0.17430002 0.00000000
68 0.00000000 0.31621922 0.00000000 0.00000000 -0.46871398
69 0.19619024 0.00000000 -0.36398303 0.07836751 0.00000000
70 0.00000000 0.73482336 0.00000000 0.00000000 -1.03929147
11 12 13 14 15
1 2.00679772 -1.87132433 0.27947441 0.00000000 0.00000000
2 0.96160883 -1.25260955 0.10391569 0.00000000 0.00000000
3 -4.63263680 6.15865459 -0.56172042 0.00000000 0.00000000
4 0.37057714 -0.70729692 0.03216161 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.34901220 -0.27458022
6 0.00000000 0.00000000 0.00000000 0.27458022 -1.34901220
7 -0.13797915 0.17388965 1.40600330 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.10887453 1.03986893
9 0.00000000 0.00000000 0.00000000 -1.03986893 5.10887453
10 0.54898920 -0.67396356 -5.40625744 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.96515288 -0.19644884
12 0.00000000 0.00000000 0.00000000 0.19644884 -0.96515288
13 -0.06923052 1.25896038 1.16724009 0.00000000 0.00000000
14 0.04443464 -0.03046485 -0.00913696 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03915834 -0.00797035
17 0.04443464 -0.03046485 -0.00913696 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00797035 -0.03915834
19 0.03985088 -0.05218611 0.01423751 0.00000000 0.00000000
20 0.67597760 -0.80736015 0.08358835 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.31565309 0.06424856
23 0.67597760 -0.80736015 0.08358835 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06424856 0.31565309
25 0.74589303 -0.64755830 -0.08440498 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.99573337 -0.40621493
27 0.00000000 0.00000000 0.00000000 0.18166484 -0.89251910
28 -0.08071440 0.10453584 0.91011794 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.89251910 -0.18166484
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.88722688 -0.18058765
32 0.00000000 0.00000000 0.00000000 0.40621493 -1.99573337
33 -0.08071440 0.10453584 0.91011794 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.18058765 -0.88722688
35 -0.21020589 0.24751399 2.12339854 0.00000000 0.00000000
36 2.00679880 1.87132280 0.27947447 0.00000000 0.00000000
37 0.96160977 1.25260888 0.10391569 0.00000000 0.00000000
38 -4.63264139 -6.15865129 -0.56172051 0.00000000 0.00000000
39 0.37057744 0.70729669 0.03216166 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.34901232 -0.27458024
41 0.00000000 0.00000000 0.00000000 0.27458024 -1.34901232
42 0.13797949 0.17388959 -1.40600340 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.10887497 1.03986902
44 0.00000000 0.00000000 0.00000000 -1.03986902 5.10887497
45 -0.54899045 -0.67396329 5.40625779 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.96515297 -0.19644886
47 0.00000000 0.00000000 0.00000000 0.19644886 -0.96515297
48 0.06923210 1.25896038 -1.16724017 0.00000000 0.00000000
49 0.04443466 0.03046481 -0.00913696 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.03915834 0.00797035
52 0.04443466 0.03046481 -0.00913696 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00797035 0.03915834
54 0.03985092 0.05218608 0.01423751 0.00000000 0.00000000
55 0.67597819 0.80735967 0.08358837 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.31565307 -0.06424856
58 0.67597819 0.80735967 0.08358837 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.06424856 -0.31565307
60 0.74589348 0.64755778 -0.08440493 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.99573354 -0.40621497
62 0.00000000 0.00000000 0.00000000 0.18166486 -0.89251917
63 0.08071460 0.10453581 -0.91011800 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.89251917 -0.18166486
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.88722696 -0.18058767
67 0.00000000 0.00000000 0.00000000 0.40621497 -1.99573354
68 0.08071460 0.10453581 -0.91011800 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.18058767 -0.88722696
70 0.21020637 0.24751390 -2.12339868 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 1.62808497 -0.21317112 0.00000000 0.00000000 -0.78006459
6 -0.21317112 -1.62808497 0.00000000 0.00000000 0.07777688
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -6.20934929 0.81301280 0.00000000 0.00000000 2.96411795
9 0.81301280 6.20934929 0.00000000 0.00000000 -0.29553943
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 1.37466490 -0.17998990 0.00000000 0.00000000 -0.44123749
12 -0.17998990 -1.37466490 0.00000000 0.00000000 0.04399389
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.09001564 0.00056208 0.00000000
15 0.00000000 0.00000000 -0.00064904 0.10394111 0.00000000
16 -0.00027134 0.00003553 0.00000000 0.00000000 0.07719388
17 0.00000000 0.00000000 -0.09001564 -0.00056208 0.00000000
18 0.00003553 0.00027134 0.00000000 0.00000000 -0.00769667
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.63716857 -0.00397867 0.00000000
21 0.00000000 0.00000000 0.00459418 -0.73573889 0.00000000
22 0.02191498 -0.00286941 0.00000000 0.00000000 -0.58557910
23 0.00000000 0.00000000 0.63716857 0.00397867 0.00000000
24 -0.00286941 -0.02191498 0.00000000 0.00000000 0.05838557
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 2.39174403 -0.31315979 0.00000000 0.00000000 -1.15994757
27 -0.14004932 -1.06962045 0.00000000 0.00000000 0.05172176
28 0.00000000 0.00000000 -0.01082339 -0.00006758 0.00000000
29 1.06962045 -0.14004932 0.00000000 0.00000000 -0.51874432
30 0.00000000 0.00000000 0.00007804 -0.01249777 0.00000000
31 1.07766093 -0.14110209 0.00000000 0.00000000 -0.51503739
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28 2.08065095 1.22927643 0.30947352 0.11225855 0.50246224
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 2.08065095 1.22927643 0.30947352 0.11225855 0.50246224
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35 3.79601602 2.48314301 1.85328846 0.13017364 0.93941080
36 6.90382526 -7.58911650 -4.98639869 -54.56299785 56.17993022
37 -1.31377517 1.72552911 1.26033559 26.43038498 -27.03157316
38 -4.53186291 4.78847406 2.74795408 31.97726574 -33.67573425
39 -1.90538306 2.06807947 1.12286553 15.45021520 -15.56958705
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48 0.38853335 -0.29710137 0.92767706 0.02991337 0.28151667
49 -0.32521879 0.20084721 0.05351770 -3.53068497 3.60670154
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.32521879 0.20084721 0.05351770 -3.53068497 3.60670154
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.57946082 0.62022730 0.54464733 -3.45987615 3.58325745
55 0.34305212 -0.37579874 -0.10783304 -3.28177366 3.44312091
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.34305212 -0.37579874 -0.10783304 -3.28177366 3.44312091
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.47070551 -0.57250860 -1.45466479 -3.25197050 3.85254788
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 2.08063891 -1.22929632 0.30947374 -0.11225849 0.50246226
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 2.08063891 -1.22929632 0.30947374 -0.11225849 0.50246226
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.79599170 -2.48317938 1.85328893 -0.13017352 0.93941083
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.53433458 0.50449650 0.03177507 0.16406153 0.00000000
2 -0.00544567 0.04900150 0.25271872 -0.28112133 0.00000000
3 -0.41470587 -0.75614537 -2.01355924 2.13798693 0.00000000
4 0.36143426 1.41217814 1.14538721 -1.98991694 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49521765
6 0.00000000 0.00000000 0.00000000 0.00000000 0.10959681
7 0.00137923 0.04820600 -0.05405242 -0.13709030 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.80006925
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.39837401
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.20424910
13 0.01636340 0.08126492 -0.08978517 -0.23741008 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00119711
17 0.00497783 0.00743737 0.01810277 -0.01479839 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00026493
19 0.00493170 0.00780286 0.01618519 -0.01681200 0.00000000
20 0.03825892 0.07953303 0.22034421 -0.22328537 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00882063
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195210
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72289578
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07154717
28 0.00081099 0.03264724 -0.03072696 -0.08980855 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.15998434
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55 0.03825894 -0.07953310 0.22034411 0.22328551 0.00000000
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58 0.03825894 -0.07953310 0.22034411 0.22328551 0.00000000
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70 -0.00046237 0.07103361 0.08166002 -0.19565714 0.00000000
6 7 8 9 10
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4 0.00000000 0.35192345 0.00000000 0.00000000 0.88754076
5 0.10959681 0.00000000 -0.62143409 -0.01776324 0.00000000
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27 0.32328882 0.00000000 0.01151749 -0.40293108 0.00000000
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53 -0.00119712 0.00000000 -0.00002659 0.00093034 0.00000000
54 0.00000000 0.00985437 0.00000000 0.00000000 0.01102336
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57 0.00195210 0.00000000 -0.00930880 -0.00026609 0.00000000
58 0.00000000 0.08809320 0.00000000 0.00000000 0.08770773
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69 0.32334964 0.00000000 -0.01158071 0.40514265 0.00000000
70 0.00000000 -0.84319359 0.00000000 0.00000000 1.10886478
11 12 13 14 15
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16 17 18 19 20
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 2.03634683 1.18200228 0.30370211 -0.11240332 0.50266058
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 2.03634683 1.18200228 0.30370211 -0.11240332 0.50266058
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.74129335 2.38702713 1.83150669 -0.13044979 0.93980995
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.62096686
2 -0.38942215
3 0.22034587
4 0.26852214
5 0.39523023
6 0.39523023
7 0.54293550
8 0.61303854
9 0.61303854
10 0.91503490
11 1.11575673
12 1.17627586
13 1.61707626
14 1.70612251
15 1.70612251
16 1.91160192
17 1.91160192
18 1.93879523
19 1.93879523
20 1.94148329
21 1.94148329
22 2.19226537
23 2.19226537
24 2.25287267
25 2.53140511
26 2.69619770
27 2.69619770
28 3.02770419
29 3.07475115
30 3.65484888
31 4.39003454
32 4.39003454
33 4.50631246
34 4.50631246
35 4.53091367
36 4.83949073
37 5.66156324
38 5.66156324
39 5.82982763
40 5.82982763
41 5.90603780
42 6.01856969
43 6.01856969
44 6.07551674
45 6.07551674
46 6.29731443
47 6.29731443
48 6.98913370
49 6.98913370
50 8.04389507
51 8.06635543
52 8.06635543
53 8.17274634
54 8.17274634
55 8.20038711
56 8.20038711
57 8.58650359
58 8.58650359
59 8.80530641
60 9.20448477
61 9.56397898
62 9.69137785
63 9.69137785
64 9.73567126
65 9.73567126
66 9.87442057
67 9.89376051
68 10.26002737
69 22.56021005
70 23.53979272
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.00264274
2 0.13103356
3 0.30327567
4 0.41355082
5 0.46800333
6 0.46800333
7 0.63959102
8 0.67857047
9 0.67857047
10 0.97644634
11 1.20726066
12 1.26150191
13 1.70610192
14 1.76911196
15 1.76911196
16 1.98517719
17 1.98517719
18 1.98554294
19 1.98554294
20 2.00254937
21 2.00254937
22 2.23799389
23 2.23799389
24 2.32868045
25 2.58284755
26 2.73920005
27 2.73920005
28 3.10965225
29 3.14194394
30 3.70843525
31 4.44281289
32 4.44281289
33 4.55529548
34 4.55529548
35 4.57832503
36 4.88201482
37 5.69722889
38 5.69722889
39 5.86470373
40 5.86470373
41 5.94633822
42 6.05170895
43 6.05170895
44 6.10842588
45 6.10842588
46 6.33001129
47 6.33001129
48 7.02293615
49 7.02293615
50 8.08456526
51 8.11320478
52 8.11320478
53 8.21947547
54 8.21947547
55 8.24632567
56 8.24632567
57 8.62886744
58 8.62886744
59 8.84982070
60 9.24660818
61 9.61890791
62 9.73712457
63 9.73712457
64 9.78087077
65 9.78087077
66 9.92673989
67 9.94811974
68 10.30506642
69 22.57369325
70 23.55337647
Total CPU time for UHF = 1.490 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.112 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 | 0.622813 | 16.947604 |
| 2 | 0.685741 | 18.659958 |
| 3 | 0.806445 | 21.944479 |
| 4 | 0.806445 | 21.944479 |
| 5 | 0.868756 | 23.640045 |
| 6 | 0.909520 | 24.749306 |
| 7 | 0.985065 | 26.804975 |
| 8 | 1.012555 | 27.553037 |
| 9 | 1.012555 | 27.553037 |
| 10 | 1.091545 | 29.702441 |
| 11 | 1.091545 | 29.702441 |
| 12 | 1.198814 | 32.621383 |
| 13 | 1.258592 | 34.248031 |
| 14 | 1.258592 | 34.248031 |
| 15 | 1.345683 | 36.617906 |
| 16 | 1.528860 | 41.602386 |
| 17 | 1.565682 | 42.604369 |
| 18 | 1.594735 | 43.394948 |
| 19 | 1.785134 | 48.575973 |
| 20 | 1.829923 | 49.794733 |
-------------------------------------------------------------
*** 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| -16.897369 -0.071913| 0.327016 -1.113410| 0.950510 0.974347| -16.586537 -1.156760|
| 2| -10.596716 3.565605| -0.025165 -0.632030| 0.965176 0.984900| -10.621005 2.943118|
| 3| 5.995916 8.252551| -0.163124 -0.878241| 0.994105 0.972224| 5.833754 7.398704|
| 4| 7.306859 11.253291| -0.149279 -1.336327| 0.993869 0.955758| 7.158496 9.976086|
| 5| 10.754762 12.735019| -0.414613 -0.726331| 0.986428 0.975406| 10.345776 12.026551|
| 6| 10.754762 12.735019| -0.414613 -0.726331| 0.986428 0.975406| 10.345776 12.026551|
| 7| 14.774028 17.404158| -0.477917 -0.864203| 0.985127 0.958725| 14.303218 16.575625|
| 8| 16.681628 18.464843| -0.384696 -0.747258| 0.986956 0.946698| 16.301950 17.757415|
| 9| 16.681628 18.464843| -0.384696 -0.747258| 0.986956 0.946698| 16.301950 17.757415|
| 10| 24.899368 26.570458| -0.623240 -1.080293| 0.908109 0.394845| 24.333398 26.143911|
| 11| 30.361287 32.851236| -0.678549 -0.803860| 0.623412 0.529943| 29.938272 32.425236|
| 12| 32.008096 34.327215| -1.116454 -3.211917| 0.444070 0.179782| 31.512312 33.749771|
| 13| 44.002886 46.425398| -0.617148 -0.558996| 0.774605 0.480709| 43.524840 46.156683|
| 14| 46.425958 48.139989| -1.195479 -1.112525| 0.525728 0.491785| 45.797461 47.592866|
| 15| 46.425958 48.139989| -1.195479 -1.112525| 0.525728 0.491785| 45.797461 47.592866|
| 16| 52.017338 54.019423| -1.559928 -1.791250| 0.478491 0.541928| 51.270926 53.048694|
| 17| 52.017338 54.019423| -1.559928 -1.791250| 0.478491 0.541928| 51.270926 53.048694|
| 18| 52.757305 54.029375| -0.202280 -0.180436| 0.797680 0.704354| 52.595951 53.902285|
| 19| 52.757305 54.029375| -0.202280 -0.180436| 0.797680 0.704354| 52.595951 53.902285|
| 20| 52.830451 54.492144| -0.493893 -0.612198| 0.903140 0.892081| 52.384397 53.946014|
| 21| 52.830451 54.492144| -0.493893 -0.612198| 0.903140 0.892081| 52.384397 53.946014|
| 22| 59.654579 60.898916| -0.747084 -0.913079| 0.941869 0.914434| 58.950923 60.063965|
| 23| 59.654579 60.898916| -0.747084 -0.913079| 0.941869 0.914434| 58.950923 60.063965|
| 24| 61.303788 63.366623| -2.101957 -0.731790| 0.211811 0.186943| 60.858571 63.229820|
| 25| 68.883042 70.282862| -0.759140 -0.309192| 0.705669 0.141118| 68.347340 70.239229|
| 26| 73.367276 74.537430| -1.347117 -1.395020| 0.523743 0.404170| 72.661734 73.973605|
| 27| 73.367276 74.537430| -1.347117 -1.395020| 0.523743 0.404170| 72.661734 73.973605|
| 28| 82.388027 84.617948| -3.674215 3.257516| 0.042022 0.105002| 82.233628 84.959993|
| 29| 83.668241 85.496649| 1.443470 1.527061| 0.411866 0.376075| 84.262757 86.070939|
| 30| 99.453504 100.911663| 0.755708 1.313193| 0.147726 0.259654| 99.565142 101.252639|
| 31| 119.458924 120.895097| -0.574994 -0.548476| 0.825594 0.658557| 118.984213 120.533894|
| 32| 119.458924 120.895097| -0.574994 -0.548476| 0.825594 0.658557| 118.984213 120.533894|
| 33| 122.623008 123.955904| -0.791990 -0.838420| 0.871143 0.802701| 121.933072 123.282903|
| 34| 122.623008 123.955904| -0.791990 -0.838420| 0.871143 0.802701| 121.933072 123.282903|
| 35| 123.292441 124.582570| -0.613703 -0.600004| 0.716293 0.687657| 122.852850 124.169973|
| 36| 131.689250 132.846390| -1.068598 -1.095676| 0.652518 0.809533| 130.991971 131.959404|
| 37| 154.058983 155.029494| 1.789188 0.542430| 0.138685 0.103470| 154.307116 155.085620|
| 38| 154.058983 155.029494| 1.789188 0.542430| 0.138685 0.103470| 154.307116 155.085620|
| 39| 158.637690 159.586717| -0.633205 -0.656006| 0.939560 0.936103| 158.042756 158.972628|
| 40| 158.637690 159.586717| -0.633205 -0.656006| 0.939560 0.936103| 158.042756 158.972628|
| 41| 160.711474 161.808105| -0.411408 -0.354716| 0.838864 0.790756| 160.366359 161.527611|
| 42| 163.773623 164.675388| -0.818693 -0.859185| 0.957313 0.954959| 162.989877 163.854902|
| 43| 163.773623 164.675388| -0.818693 -0.859185| 0.957313 0.954959| 162.989877 163.854902|
| 44| 165.323231 166.218735| -0.868738 -0.913562| 0.954747 0.951709| 164.493806 165.349290|
| 45| 165.323231 166.218735| -0.868738 -0.913562| 0.954747 0.951709| 164.493806 165.349290|
| 46| 171.358654 172.248381| -0.485337 -0.959619| 0.468601 0.633118| 171.131224 171.640829|
| 47| 171.358654 172.248381| -0.485337 -0.959619| 0.468601 0.633118| 171.131224 171.640829|
| 48| 190.184015 191.103827| -0.877529 -0.847103| 0.840087 0.833688| 189.446815 190.397607|
| 49| 190.184015 191.103827| -0.877529 -0.847103| 0.840087 0.833688| 189.446815 190.397607|
| 50| 218.885534 219.992226| -0.895951 -1.051653| 0.440782 0.398399| 218.490615 219.573249|
| 51| 219.496711 220.771547| -2.289141 -2.510619| 0.557678 0.604033| 218.220108 219.255051|
| 52| 219.496711 220.771547| -2.289141 -2.510619| 0.557678 0.604033| 218.220108 219.255051|
| 53| 222.391756 223.663320| -2.996642 -3.481941| 0.376474 0.360579| 221.263597 222.407804|
| 54| 222.391756 223.663320| -2.996642 -3.481941| 0.376474 0.360579| 221.263597 222.407804|
| 55| 223.143899 224.393951| -1.991525 -2.154169| 0.749734 0.732529| 221.650785 222.815960|
| 56| 223.143899 224.393951| -1.991525 -2.154169| 0.749734 0.732529| 221.650785 222.815960|
| 57| 233.650664 234.803443| -1.103548 -1.781167| 0.170816 0.161597| 233.462160 234.515612|
| 58| 233.650664 234.803443| -1.103548 -1.781167| 0.170816 0.161597| 233.462160 234.515612|
| 59| 239.604592 240.815887| -2.010225 -2.042377| 0.811833 0.791532| 237.972624 239.199280|
| 60| 250.466788 251.613025| -1.144229 -2.779211| 0.224266 0.364442| 250.210176 250.600165|
| 61| 260.249124 261.743816| -2.896826 -1.949571| 0.322312 0.182246| 259.315441 261.388515|
| 62| 263.715824 264.960655| -1.718367 -1.803943| 0.870163 0.865221| 262.220565 263.399847|
| 63| 263.715824 264.960655| -1.718367 -1.803943| 0.870163 0.865221| 262.220565 263.399847|
| 64| 264.921109 266.151050| -2.093270 -2.191082| 0.432421 0.417050| 264.015935 265.237259|
| 65| 264.921109 266.151050| -2.093270 -2.191082| 0.432421 0.417050| 264.015935 265.237259|
| 66| 268.696670 270.120351| -2.150282 -2.451445| 0.563736 0.359177| 267.484477 269.239848|
| 67| 269.222936 270.702127| -1.350232 -1.964583| 0.349056 0.532125| 268.751629 269.656722|
| 68| 279.189565 280.415140| -2.907988 -2.670395| 0.432708 0.354961| 277.931254 279.467254|
| 69| 613.894584 614.261481| -0.924213 -0.927134| 0.969071 0.968857| 612.998956 613.363221|
| 70| 640.550386 640.920019| -14.696883 -14.815182| 0.014760 0.014560| 640.333462 640.704309|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -1.156760 eV
UG0W0 HOMO-LUMO gap : -1.156760 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.992768 au
RPA@UG0W0 correlation energy: -0.030156 au
GM@UG0W0 total energy : -1.020087 au
GM@UG0W0 correlation energy: -0.057475 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.077570 | -2.110791 |
| 2 | 0.025713 | 0.699677 |
| 3 | 0.252571 | 6.872804 |
| 4 | 0.347040 | 9.443444 |
| 5 | 0.396094 | 10.778265 |
| 6 | 0.426407 | 11.603120 |
| 7 | 0.475546 | 12.940256 |
| 8 | 0.475546 | 12.940256 |
| 9 | 0.597756 | 16.265763 |
| 10 | 0.616793 | 16.783804 |
| 11 | 0.616793 | 16.783804 |
| 12 | 0.646603 | 17.594959 |
| 13 | 0.675042 | 18.368840 |
| 14 | 0.773882 | 21.058397 |
| 15 | 0.773882 | 21.058397 |
| 16 | 0.839560 | 22.845587 |
| 17 | 0.932843 | 25.383946 |
| 18 | 0.932843 | 25.383946 |
| 19 | 1.042085 | 28.356574 |
| 20 | 1.185006 | 32.245658 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -2.110791 eV f = 0.0000 <S**2> = 0.0158
-------------------------------------------------------------
1A -> 2B = -0.207789
1A -> 4B = -0.176204
2A -> 1B = 0.925311
2A -> 3B = -0.251968
-------------------------------------------------------------
Excitation n. 2: 0.699677 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.677403
1A -> 3B = 0.228323
2A -> 2B = 0.587656
2A -> 4B = 0.366661
-------------------------------------------------------------
Excitation n. 3: 6.872804 eV f = 0.0000 <S**2> = 0.1639
-------------------------------------------------------------
1A -> 1B = 0.630452
1A -> 3B = -0.177459
1A -> 7B = 0.101627
2A -> 2B = 0.743357
-------------------------------------------------------------
Excitation n. 4: 9.443444 eV f = 0.0000 <S**2> = 0.7966
-------------------------------------------------------------
1A -> 2B = 0.326960
1A -> 4B = 0.309387
2A -> 1B = 0.362529
2A -> 3B = 0.805895
-------------------------------------------------------------
Excitation n. 5: 10.778265 eV f = 0.0000 <S**2> = 0.3175
-------------------------------------------------------------
1A -> 2B = 0.815630
1A -> 4B = 0.210476
2A -> 1B = 0.102598
2A -> 3B = -0.470952
2A -> 7B = 0.238404
-------------------------------------------------------------
Excitation n. 6: 11.603120 eV f = 0.0000 <S**2> = 0.9112
-------------------------------------------------------------
1A -> 1B = -0.319380
1A -> 3B = -0.288979
2A -> 2B = 0.291189
2A -> 4B = -0.844035
-------------------------------------------------------------
Excitation n. 7: 12.940256 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.127508
1A -> 9B = -0.116952
2A -> 5B = -0.836707
2A -> 6B = -0.516472
-------------------------------------------------------------
Excitation n. 8: 12.940256 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.116952
1A -> 9B = 0.127508
2A -> 5B = -0.516472
2A -> 6B = 0.836707
-------------------------------------------------------------
Excitation n. 9: 16.265763 eV f = 0.0000 <S**2> = 0.9687
-------------------------------------------------------------
1A -> 1B = -0.201073
1A -> 3B = -0.896026
1A -> 7B = 0.115890
2A -> 2B = -0.101132
2A -> 4B = 0.353958
-------------------------------------------------------------
Excitation n. 10: 16.783804 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.729247
1A -> 6B = 0.188816
2A -> 8B = 0.652018
-------------------------------------------------------------
Excitation n. 11: 16.783804 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.188816
1A -> 6B = 0.729247
2A -> 9B = 0.652018
-------------------------------------------------------------
Excitation n. 12: 17.594959 eV f = 0.0000 <S**2> = 0.9875
-------------------------------------------------------------
1A -> 2B = 0.365941
1A -> 4B = -0.346329
2A -> 7B = -0.854843
-------------------------------------------------------------
Excitation n. 13: 18.368840 eV f = 0.0000 <S**2> = 0.8960
-------------------------------------------------------------
1A -> 2B = 0.224586
1A -> 4B = -0.825143
1A -> 10B = -0.126446
2A -> 3B = 0.234534
2A -> 7B = 0.434288
-------------------------------------------------------------
Excitation n. 14: 21.058397 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.400643
1A -> 6B = 0.517618
2A -> 8B = -0.565779
2A -> 9B = -0.499116
-------------------------------------------------------------
Excitation n. 15: 21.058397 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.517618
1A -> 6B = -0.400643
2A -> 8B = -0.499116
2A -> 9B = 0.565779
-------------------------------------------------------------
Excitation n. 16: 22.845587 eV f = 0.0000 <S**2> = 0.9709
-------------------------------------------------------------
1A -> 3B = 0.124224
1A -> 7B = 0.910137
2A -> 10B = -0.373544
-------------------------------------------------------------
Excitation n. 17: 25.383946 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.964884
1A -> 9B = -0.181642
2A -> 5B = -0.163383
-------------------------------------------------------------
Excitation n. 18: 25.383946 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.181642
1A -> 9B = 0.964884
2A -> 6B = -0.163383
-------------------------------------------------------------
Excitation n. 19: 28.356574 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.368478
1A -> 11B = 0.101212
2A -> 10B = 0.913883
-------------------------------------------------------------
Excitation n. 20: 32.245658 eV f = 0.0000 <S**2> = 0.9966
-------------------------------------------------------------
1A -> 4B = -0.138429
1A -> 10B = 0.406643
1A -> 12B = 0.262054
2A -> 11B = 0.856291
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 = -0.9626115770
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.473 seconds
Total CPU time for QuAcK = 18.271 seconds
Reference in New Issue Copy Permalink