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sfBSE/output/H2/SF-BSE/h2_sf_bse_25.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.544130 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 3.2125344133
------------------
Nuclear repulsion energy = 0.3112807122
------------------
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 = 1.165 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9602413154 | -0.6748396059 | 1.000000 |
| 2 | -0.9752973832 | -0.6577542524 | 0.024731 |
| 3 | -0.9770787698 | -0.6511389885 | 0.008884 |
| 4 | -0.9773155390 | -0.6486869555 | 0.003294 |
| 5 | -0.9773511003 | -0.6477839493 | 0.001266 |
| 6 | -0.9773570962 | -0.6474506476 | 0.000505 |
| 7 | -0.9773582074 | -0.6473271126 | 0.000210 |
| 8 | -0.9773584276 | -0.6472811268 | 0.000090 |
| 9 | -0.9773584731 | -0.6472639391 | 0.000040 |
| 10 | -0.9773584827 | -0.6472574914 | 0.000018 |
| 11 | -0.9773584848 | -0.6472550646 | 0.000008 |
| 12 | -0.9773584853 | -0.6472541485 | 0.000004 |
| 13 | -0.9773584854 | -0.6472538018 | 0.000002 |
| 14 | -0.9773584854 | -0.6472536703 | 0.000001 |
| 15 | -0.9773584854 | -0.6472536203 | 0.000000 |
| 16 | -0.9773584854 | -0.6472536013 | 0.000000 |
| 17 | -0.9773584854 | -0.6472535940 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5708274179 au
One-electron a energy: -1.5708274179 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0753637149 au
Kinetic a energy: 1.0753637149 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.6461911327 au
Potential a energy: -2.6461911327 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2821882203 au
Two-electron aa energy: 0.2821882203 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9294418143 au
Hartree aa energy: 0.9294418143 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6472535940 au
Exchange a energy: -0.6472535940 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2886391976 au
Nuclear repulsion: 0.3112807122 au
UHF energy: -0.9773584854 au
-------------------------------------------------
UHF HOMO a energy: -11.327441 eV
UHF LUMO a energy: 6.228692 eV
UHF HOMOa-LUMOa gap: 17.556133 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.172995 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 0.69907634 -0.76546455 -0.09213425 0.00787164 0.00000000
2 -0.00424139 0.00029831 -0.17539158 0.18955672 0.00000000
3 -0.01927737 -0.01764431 1.81191171 -1.85852454 0.00000000
4 -0.06566801 -0.09988590 -1.20754414 2.16712006 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.20530624
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.42430820
7 -0.00373210 0.00045997 0.06400831 0.08339018 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.73850156
9 0.00000000 0.00000000 0.00000000 0.00000000 1.52626760
10 0.01949062 0.00594265 -0.22971596 -0.30913587 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.40828880
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.84381402
13 0.00203853 0.01072464 0.12204536 0.12672231 0.00000000
14 0.00048706 -0.00055064 -0.01686991 0.01470181 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00035333
17 0.00048706 -0.00055064 -0.01686991 0.01470181 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073024
19 0.00059024 -0.00035066 -0.01518046 0.01697403 0.00000000
20 0.00026253 -0.00122951 -0.18824326 0.19261988 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00175252
23 0.00026253 -0.00122951 -0.18824326 0.19261988 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00362194
25 0.00338932 0.00038193 -0.20700477 0.18019938 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.29956430
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27687537
28 -0.00308591 -0.00044982 0.03972969 0.05642689 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.13396923
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.13246061
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.61911215
33 -0.00308591 -0.00044982 0.03972969 0.05642689 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.27375749
35 -0.00603139 -0.00054155 0.09053363 0.12129548 0.00000000
36 0.69907555 0.76546494 -0.09213386 -0.00787175 0.00000000
37 -0.00424142 -0.00029830 -0.17539108 -0.18955723 0.00000000
38 -0.01927750 0.01764385 1.81190682 1.85852968 0.00000000
39 -0.06566758 0.09988642 -1.20753825 -2.16712339 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.20530626
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42430824
42 0.00373211 0.00046007 -0.06400851 0.08339005 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.73850162
44 0.00000000 0.00000000 0.00000000 0.00000000 1.52626773
45 -0.01949063 0.00594232 0.22971671 -0.30913540 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.40828885
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84381412
48 -0.00203842 0.01072496 -0.12204563 0.12672205 0.00000000
49 0.00048706 0.00055064 -0.01686987 -0.01470186 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00035333
52 0.00048706 0.00055064 -0.01686987 -0.01470186 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00073024
54 0.00059024 0.00035067 -0.01518042 -0.01697407 0.00000000
55 0.00026253 0.00122955 -0.18824275 -0.19262042 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00175252
58 0.00026253 0.00122955 -0.18824275 -0.19262042 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00362194
60 0.00338932 -0.00038189 -0.20700430 -0.18019998 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.29956433
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27687539
63 0.00308592 -0.00044976 -0.03972982 0.05642681 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.13396924
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.13246062
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.61911220
68 0.00308592 -0.00044976 -0.03972982 0.05642681 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27375751
70 0.00603140 -0.00054141 -0.09053392 0.12129530 0.00000000
6 7 8 9 10
1 0.00000000 -0.01143596 0.00000000 0.00000000 0.49345114
2 0.00000000 0.05577818 0.00000000 0.00000000 0.00055211
3 0.00000000 -0.68333541 0.00000000 0.00000000 -0.29310738
4 0.00000000 0.31740634 0.00000000 0.00000000 1.01998079
5 -0.42430820 0.00000000 -0.12087732 0.54027919 0.00000000
6 -0.20530624 0.00000000 -0.54027919 -0.12087732 0.00000000
7 0.00000000 0.44647150 0.00000000 0.00000000 0.72518591
8 1.52626760 0.00000000 0.43768707 -1.95630766 0.00000000
9 0.73850156 0.00000000 1.95630766 0.43768707 0.00000000
10 0.00000000 -1.60926805 0.00000000 0.00000000 -2.65718679
11 -0.84381402 0.00000000 -0.26758374 1.19600545 0.00000000
12 -0.40828880 0.00000000 -1.19600545 -0.26758374 0.00000000
13 0.00000000 0.93568140 0.00000000 0.00000000 2.09639311
14 0.00000000 0.00369294 0.00000000 0.00000000 0.01161648
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00073024 0.00000000 -0.00013837 0.00061848 0.00000000
17 0.00000000 0.00369294 0.00000000 0.00000000 0.01161648
18 -0.00035333 0.00000000 -0.00061848 -0.00013837 0.00000000
19 0.00000000 0.00517844 0.00000000 0.00000000 0.00653870
20 0.00000000 0.06938620 0.00000000 0.00000000 0.04731699
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00362194 0.00000000 0.00078114 -0.00349140 0.00000000
23 0.00000000 0.06938620 0.00000000 0.00000000 0.04731699
24 0.00175252 0.00000000 0.00349140 0.00078114 0.00000000
25 0.00000000 0.03362425 0.00000000 0.00000000 0.10267836
26 -0.61911215 0.00000000 -0.17482340 0.78139924 0.00000000
27 -0.13396923 0.00000000 -0.34945236 -0.07818340 0.00000000
28 0.00000000 0.28482907 0.00000000 0.00000000 0.46355907
29 -0.27687537 0.00000000 -0.07818340 0.34945236 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.27375749 0.00000000 -0.07910550 0.35357382 0.00000000
32 -0.29956430 0.00000000 -0.78139924 -0.17482340 0.00000000
33 0.00000000 0.28482907 0.00000000 0.00000000 0.46355907
34 -0.13246061 0.00000000 -0.35357382 -0.07910550 0.00000000
35 0.00000000 0.64666757 0.00000000 0.00000000 1.04229803
36 0.00000000 -0.01143576 0.00000000 0.00000000 -0.49345077
37 0.00000000 0.05577812 0.00000000 0.00000000 -0.00055189
38 0.00000000 -0.68333509 0.00000000 0.00000000 0.29310622
39 0.00000000 0.31740618 0.00000000 0.00000000 -1.01998064
40 -0.42430824 0.00000000 0.12087730 -0.54027914 0.00000000
41 -0.20530626 0.00000000 0.54027914 0.12087730 0.00000000
42 0.00000000 -0.44647146 0.00000000 0.00000000 0.72518592
43 1.52626773 0.00000000 -0.43768703 1.95630747 0.00000000
44 0.73850162 0.00000000 -1.95630747 -0.43768703 0.00000000
45 0.00000000 1.60926791 0.00000000 0.00000000 -2.65718683
46 -0.84381412 0.00000000 0.26758372 -1.19600535 0.00000000
47 -0.40828885 0.00000000 1.19600535 0.26758372 0.00000000
48 0.00000000 -0.93568136 0.00000000 0.00000000 2.09639310
49 0.00000000 0.00369294 0.00000000 0.00000000 -0.01161647
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00073024 0.00000000 -0.00013837 0.00061848 0.00000000
52 0.00000000 0.00369294 0.00000000 0.00000000 -0.01161647
53 0.00035333 0.00000000 -0.00061848 -0.00013837 0.00000000
54 0.00000000 0.00517843 0.00000000 0.00000000 -0.00653869
55 0.00000000 0.06938617 0.00000000 0.00000000 -0.04731683
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00362194 0.00000000 0.00078114 -0.00349141 0.00000000
58 0.00000000 0.06938617 0.00000000 0.00000000 -0.04731683
59 -0.00175252 0.00000000 0.00349141 0.00078114 0.00000000
60 0.00000000 0.03362421 0.00000000 0.00000000 -0.10267818
61 -0.61911220 0.00000000 0.17482338 -0.78139917 0.00000000
62 -0.13396924 0.00000000 0.34945233 0.07818339 0.00000000
63 0.00000000 -0.28482904 0.00000000 0.00000000 0.46355908
64 -0.27687539 0.00000000 0.07818339 -0.34945233 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.27375751 0.00000000 0.07910549 -0.35357379 0.00000000
67 -0.29956433 0.00000000 0.78139917 0.17482338 0.00000000
68 0.00000000 -0.28482904 0.00000000 0.00000000 0.46355908
69 -0.13246062 0.00000000 0.35357379 0.07910549 0.00000000
70 0.00000000 -0.64666752 0.00000000 0.00000000 1.04229805
11 12 13 14 15
1 -2.03778491 1.90770230 -0.11204489 0.00000000 0.00000000
2 -0.94387653 1.18683488 -0.00755271 0.00000000 0.00000000
3 4.69597325 -5.60377439 0.01249871 0.00000000 0.00000000
4 -0.38102569 0.66211196 0.04807964 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.09469598 -1.40631286
6 0.00000000 0.00000000 0.00000000 -1.40631286 0.09469598
7 0.05109951 -0.21640816 -1.33068348 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.35747673 5.30882198
9 0.00000000 0.00000000 0.00000000 5.30882198 -0.35747673
10 -0.19520603 0.83358780 5.08306621 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.06695614 -0.99435350
12 0.00000000 0.00000000 0.00000000 -0.99435350 0.06695614
13 -0.04571205 -0.93298096 -1.06320795 0.00000000 0.00000000
14 -0.04400228 0.03473185 0.01557651 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00347050 -0.05153977
17 -0.04400228 0.03473185 0.01557651 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.05153977 0.00347050
19 -0.03573896 0.04642715 -0.01365071 0.00000000 0.00000000
20 -0.66493629 0.77785272 -0.05852177 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.02506386 0.37221884
23 -0.66493629 0.77785272 -0.05852177 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.37221884 -0.02506386
25 -0.76678863 0.68386175 0.32919934 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.14066215 -2.08894800
27 0.00000000 0.00000000 0.00000000 -0.93420595 0.06290602
28 0.03139929 -0.12995436 -0.86476618 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.06290602 -0.93420595
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.06128885 -0.91018962
32 0.00000000 0.00000000 0.00000000 -2.08894800 0.14066215
33 0.03139929 -0.12995436 -0.86476618 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.91018962 0.06128885
35 0.06244358 -0.31794489 -1.95542346 0.00000000 0.00000000
36 -2.03778371 -1.90770388 -0.11204482 0.00000000 0.00000000
37 -0.94387564 -1.18683555 -0.00755270 0.00000000 0.00000000
38 4.69596911 5.60377780 0.01249859 0.00000000 0.00000000
39 -0.38102535 -0.66211220 0.04807969 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.09469598 -1.40631279
41 0.00000000 0.00000000 0.00000000 -1.40631279 0.09469598
42 -0.05109918 -0.21640814 1.33068337 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.35747671 5.30882175
44 0.00000000 0.00000000 0.00000000 5.30882175 -0.35747671
45 0.19520482 0.83358775 -5.08306582 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.06695614 -0.99435346
47 0.00000000 0.00000000 0.00000000 -0.99435346 0.06695614
48 0.04571320 -0.93298087 1.06320786 0.00000000 0.00000000
49 -0.04400225 -0.03473188 0.01557651 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00347050 0.05153977
52 -0.04400225 -0.03473188 0.01557651 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.05153977 -0.00347050
54 -0.03573893 -0.04642718 -0.01365070 0.00000000 0.00000000
55 -0.66493571 -0.77785319 -0.05852174 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.02506386 -0.37221886
58 -0.66493571 -0.77785319 -0.05852174 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.37221886 0.02506386
60 -0.76678813 -0.68386229 0.32919940 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.14066214 -2.08894790
62 0.00000000 0.00000000 0.00000000 -0.93420590 0.06290602
63 -0.03139909 -0.12995435 0.86476611 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.06290602 -0.93420590
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.06128885 -0.91018957
67 0.00000000 0.00000000 0.00000000 -2.08894790 0.14066214
68 -0.03139909 -0.12995435 0.86476611 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.91018957 0.06128885
70 -0.06244311 -0.31794485 1.95542330 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 0.07171574 -1.61825022 0.00560679 0.75210372 0.00000000
6 1.61825022 0.07171574 0.75210372 -0.00560679 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.27341220 6.16948738 -0.02141815 -2.87306261 0.00000000
9 -6.16948738 -0.27341220 -2.87306261 0.02141815 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.05840545 -1.31790634 0.00328620 0.44081642 0.00000000
12 1.31790634 0.05840545 0.44081642 -0.00328620 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09148903
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001803
16 0.00023998 -0.00541504 -0.00061559 -0.08257607 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09148903
18 0.00541504 0.00023998 -0.08257607 0.00061559 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.64994616
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00012811
22 -0.00141598 0.03195131 0.00441344 0.59202564 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.64994616
24 -0.03195131 -0.00141598 0.59202564 -0.00441344 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.10538706 -2.37803634 0.00828375 1.11119494 0.00000000
27 1.06349018 0.04713053 0.49694149 -0.00370461 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00778909
29 0.04713053 -1.06349018 0.00370461 0.49694149 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000154
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38 -1.91601167 -1.56246510 -5.16773528 32.16236072 -33.18786053
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68 -1.81673679 1.64130453 1.28093325 -0.07135871 0.38387043
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -3.94758275 3.71585902 2.04029841 -0.25088214 0.57876736
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.51812656 0.52425483 -0.03498341 0.14178330 0.00000000
2 -0.00085890 0.04423221 -0.25397643 -0.28354163 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00073956
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6 7 8 9 10
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11 12 13 14 15
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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 1.83652896 -1.62471423 -1.22161309 -0.07144108 0.38405332
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.97142491 -3.67983731 -1.92849858 -0.25106835 0.57907789
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.59017520
2 -0.41627578
3 0.22890022
4 0.26328637
5 0.40197945
6 0.40197945
7 0.50721747
8 0.59086175
9 0.59086175
10 0.87384262
11 1.12331575
12 1.17633864
13 1.58857970
14 1.75886454
15 1.75886454
16 1.88103938
17 1.88103938
18 1.88122640
19 1.88122640
20 1.98728591
21 1.98728591
22 2.13710945
23 2.14336219
24 2.14336219
25 2.34670038
26 2.53157040
27 2.53157040
28 3.01703684
29 3.07105052
30 3.34965453
31 4.37150263
32 4.37150263
33 4.50641537
34 4.50641537
35 4.59642106
36 4.72626051
37 5.81856414
38 5.81856414
39 5.87761683
40 5.96945301
41 5.96945301
42 6.04553986
43 6.04553986
44 6.06037655
45 6.06037655
46 6.13751603
47 6.13751603
48 6.45930333
49 6.45930333
50 7.18822633
51 8.07106416
52 8.07106416
53 8.07874584
54 8.07874584
55 8.17532795
56 8.17532795
57 8.44822287
58 8.48293404
59 8.48293404
60 9.20637782
61 9.61651984
62 9.70168386
63 9.70168386
64 9.73091575
65 9.73091575
66 9.76579167
67 9.96406547
68 9.98671488
69 22.72957533
70 23.23608210
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.00635745
2 0.12036698
3 0.31495601
4 0.39640104
5 0.47313223
6 0.47313223
7 0.60507187
8 0.65731085
9 0.65731085
10 0.93539732
11 1.22251975
12 1.26018588
13 1.66334659
14 1.81860152
15 1.81860152
16 1.94229650
17 1.94229650
18 1.95316939
19 1.95316939
20 2.03352429
21 2.03352429
22 2.18903248
23 2.18903248
24 2.21310640
25 2.40012043
26 2.57523984
27 2.57523984
28 3.09612656
29 3.13295038
30 3.40832282
31 4.42344134
32 4.42344134
33 4.55516818
34 4.55516818
35 4.65037557
36 4.76844945
37 5.85330550
38 5.85330550
39 5.91126704
40 6.00309628
41 6.00309628
42 6.07836939
43 6.07836939
44 6.09311804
45 6.09311804
46 6.17010650
47 6.17010650
48 6.49219561
49 6.49219561
50 7.22575451
51 8.11762345
52 8.11762345
53 8.12508934
54 8.12508934
55 8.22099213
56 8.22099213
57 8.49284522
58 8.52629386
59 8.52629386
60 9.24980217
61 9.68004167
62 9.74686618
63 9.74686618
64 9.77557346
65 9.77557346
66 9.81173701
67 10.00897734
68 10.04050352
69 22.74256684
70 23.24934924
Total CPU time for UHF = 1.378 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.040 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 | 0.659019 | 17.932818 |
| 2 | 0.703883 | 19.153635 |
| 3 | 0.840225 | 22.863693 |
| 4 | 0.840225 | 22.863693 |
| 5 | 0.846917 | 23.045795 |
| 6 | 0.873463 | 23.768133 |
| 7 | 0.972077 | 26.451560 |
| 8 | 1.003006 | 27.293193 |
| 9 | 1.003006 | 27.293193 |
| 10 | 1.078822 | 29.356231 |
| 11 | 1.078822 | 29.356231 |
| 12 | 1.136803 | 30.933997 |
| 13 | 1.207828 | 32.866670 |
| 14 | 1.207828 | 32.866670 |
| 15 | 1.329561 | 36.179198 |
| 16 | 1.485286 | 40.416681 |
| 17 | 1.578195 | 42.944885 |
| 18 | 1.619046 | 44.056490 |
| 19 | 1.763489 | 47.986972 |
| 20 | 1.801849 | 49.030817 |
-------------------------------------------------------------
*** 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| -16.059485 0.172995| 0.239270 -1.011538| 0.955121 0.976852| -15.830954 -0.815128|
| 2| -11.327441 3.275352| -0.014181 -0.684351| 0.965171 0.983883| -11.341128 2.602032|
| 3| 6.228692 8.570389| -0.158042 -0.864205| 0.994288 0.973429| 6.071553 7.729147|
| 4| 7.164387 10.786622| -0.141554 -1.250189| 0.994387 0.960407| 7.023628 9.585931|
| 5| 10.938418 12.874584| -0.380889 -0.684029| 0.987566 0.976625| 10.562265 12.206543|
| 6| 10.938418 12.874584| -0.380889 -0.684029| 0.987566 0.976625| 10.562265 12.206543|
| 7| 13.802090 16.464844| -0.472513 -0.850289| 0.985356 0.968703| 13.336497 15.641166|
| 8| 16.078167 17.886339| -0.373672 -0.706079| 0.987692 0.963722| 15.709094 17.205876|
| 9| 16.078167 17.886339| -0.373672 -0.706079| 0.987692 0.963722| 15.709094 17.205876|
| 10| 23.778469 25.453457| -0.588867 -0.885161| 0.873035 0.795358| 23.264368 24.749437|
| 11| 30.566979 33.266457| -1.146846 -1.415646| 0.474976 0.612201| 30.022254 32.399797|
| 12| 32.009805 34.291404| -0.942911 0.030150| 0.627220 0.187769| 31.418392 34.297066|
| 13| 43.227455 45.261966| -0.442493 -0.186851| 0.584143 0.339524| 42.968976 45.198526|
| 14| 47.861142 49.486668| -0.152528 0.216603| 0.558107 0.310130| 47.776015 49.553843|
| 15| 47.861142 49.486668| -0.152528 0.216603| 0.558107 0.310130| 47.776015 49.553843|
| 16| 51.185689 52.852580| -1.402271 -0.526400| 0.439260 0.883268| 50.569728 52.387627|
| 17| 51.185689 52.852580| -1.402271 -0.526400| 0.439260 0.883268| 50.569728 52.387627|
| 18| 51.190778 53.148446| -0.378791 -1.676155| 0.891410 0.431462| 50.853120 52.425250|
| 19| 51.190778 53.148446| -0.378791 -1.676155| 0.891410 0.431462| 50.853120 52.425250|
| 20| 54.076804 55.335015| -0.440682 -0.525504| 0.928162 0.918925| 53.667780 54.852116|
| 21| 54.076804 55.335015| -0.440682 -0.525504| 0.928162 0.918925| 53.667780 54.852116|
| 22| 58.153710 59.566608| -0.738879 -0.788987| 0.608146 0.936931| 57.704364 58.827381|
| 23| 58.323856 59.566608| -0.668874 -0.788987| 0.945522 0.936931| 57.691420 58.827381|
| 24| 58.323856 60.221692| -0.668874 -0.444047| 0.945522 0.311209| 57.691420 60.083501|
| 25| 63.856970 65.310603| -1.149838 -0.983831| 0.538260 0.645979| 63.238059 64.675069|
| 26| 68.887539 70.075845| -1.578646 -1.493159| 0.441278 0.691267| 68.190917 69.043673|
| 27| 68.887539 70.075845| -1.578646 -1.493159| 0.441278 0.691267| 68.190917 69.043673|
| 28| 82.097754 84.249895| 0.836950 0.908981| 0.366786 0.317640| 82.404735 84.538624|
| 29| 83.567541 85.251922| -0.231522 -0.357326| 0.260052 0.232335| 83.507333 85.168903|
| 30| 91.148742 92.745188| 2.819825 1.675117| 0.150227 0.207369| 91.572356 93.092555|
| 31| 118.954645 120.367970| -0.609244 -0.626922| 0.751702 0.747374| 118.496675 119.899424|
| 32| 118.954645 120.367970| -0.609244 -0.626922| 0.751702 0.747374| 118.496675 119.899424|
| 33| 122.625808 123.952440| -0.760164 -0.801952| 0.762247 0.817557| 122.046376 123.296798|
| 34| 122.625808 123.952440| -0.760164 -0.801952| 0.762247 0.817557| 122.046376 123.296798|
| 35| 125.074988 126.543165| -0.444352 -0.486295| 0.716433 0.686274| 124.756640 126.209433|
| 36| 128.608099 129.756119| -0.875577 -0.761172| 0.561603 0.740257| 128.116373 129.192655|
| 37| 158.331195 159.276555| -0.755207 -0.554830| 0.679931 0.825348| 157.817707 158.818628|
| 38| 158.331195 159.276555| -0.755207 -0.554830| 0.679931 0.825348| 157.817707 158.818628|
| 39| 159.938100 160.853769| 1.562977 -0.475365| 0.096789 0.225758| 160.089379 160.746452|
| 40| 162.437090 163.352570| -0.710252 -0.737307| 0.944745 0.943283| 161.766083 162.657081|
| 41| 162.437090 163.352570| -0.710252 -0.737307| 0.944745 0.943283| 161.766083 162.657081|
| 42| 164.507519 165.400856| -0.810544 -0.851671| 0.958629 0.956263| 163.730508 164.586434|
| 43| 164.507519 165.400856| -0.810544 -0.851671| 0.958629 0.956263| 163.730508 164.586434|
| 44| 164.911246 165.802187| -0.823440 -0.865324| 0.957739 0.955256| 164.122605 164.975580|
| 45| 164.911246 165.802187| -0.823440 -0.865324| 0.957739 0.955256| 164.122605 164.975580|
| 46| 167.010318 167.897150| -0.839854 -0.877996| 0.939469 0.932613| 166.221302 167.078319|
| 47| 167.010318 167.897150| -0.839854 -0.877996| 0.939469 0.932613| 166.221302 167.078319|
| 48| 175.766596 176.661641| -2.198295 -2.015118| 0.316596 0.310318| 175.070626 176.036313|
| 49| 175.766596 176.661641| -2.198295 -2.015118| 0.316596 0.310318| 175.070626 176.036313|
| 50| 195.601601 196.622795| -1.053483 -1.030183| 0.813566 0.806762| 194.744524 195.791683|
| 51| 219.624843 220.891785| -0.910102 -1.184001| 0.416005 0.451239| 219.246236 220.357518|
| 52| 219.624843 220.891785| -0.910102 -1.184001| 0.416005 0.451239| 219.246236 220.357518|
| 53| 219.833872 221.094943| -2.190642 -2.300098| 0.842729 0.828389| 217.987754 219.189566|
| 54| 219.833872 221.094943| -2.190642 -2.300098| 0.842729 0.828389| 217.987754 219.189566|
| 55| 222.462005 223.704590| -2.454752 -2.613722| 0.764807 0.724175| 220.584594 221.811799|
| 56| 222.462005 223.704590| -2.454752 -2.613722| 0.764807 0.724175| 220.584594 221.811799|
| 57| 229.887854 231.102090| -2.142577 -3.134933| 0.286423 0.183865| 229.274170 230.525686|
| 58| 230.832393 232.012274| 0.469729 -0.946775| 0.063445 0.141563| 230.862195 231.878245|
| 59| 230.832393 232.012274| 0.469729 -0.946775| 0.063445 0.141563| 230.862195 231.878245|
| 60| 250.518301 251.699938| -1.939266 -1.486910| 0.368730 0.224991| 249.803235 251.365395|
| 61| 261.678834 263.407351| -3.023914 -2.161125| 0.458570 0.237637| 260.292159 262.893787|
| 62| 263.996265 265.225738| -1.430242 -1.644335| 0.433595 0.616290| 263.376118 264.212351|
| 63| 263.996265 265.225738| -1.430242 -1.644335| 0.433595 0.616290| 263.376118 264.212351|
| 64| 264.791705 266.006903| -1.734695 -1.819650| 0.766692 0.793795| 263.461729 264.562474|
| 65| 264.791705 266.006903| -1.734695 -1.819650| 0.766692 0.793795| 263.461729 264.562474|
| 66| 265.740727 266.990963| -1.857113 -1.948738| 0.805377 0.817128| 264.245051 265.398595|
| 67| 271.136032 272.358146| -1.924161 -2.022248| 0.885546 0.861643| 269.432098 270.615690|
| 68| 271.752354 273.216017| -2.805988 -3.314512| 0.558399 0.426200| 270.185493 271.803371|
| 69| 618.503248 618.856765| -0.946098 -0.949452| 0.969391 0.969178| 617.586109 617.936577|
| 70| 632.286000 632.647017| -1.578916 -1.580205| 0.895103 0.892747| 630.872706 631.236294|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.815128 eV
UG0W0 HOMO-LUMO gap : -0.815128 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.007016 au
RPA@UG0W0 correlation energy: -0.029657 au
GM@UG0W0 total energy : -1.033985 au
GM@UG0W0 correlation energy: -0.056627 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.040961 | -1.114619 |
| 2 | 0.025459 | 0.692762 |
| 3 | 0.270213 | 7.352866 |
| 4 | 0.345632 | 9.405113 |
| 5 | 0.402443 | 10.951021 |
| 6 | 0.435427 | 11.848579 |
| 7 | 0.508196 | 13.828715 |
| 8 | 0.508196 | 13.828715 |
| 9 | 0.596904 | 16.242572 |
| 10 | 0.608363 | 16.554407 |
| 11 | 0.608363 | 16.554407 |
| 12 | 0.632640 | 17.215015 |
| 13 | 0.656721 | 17.870293 |
| 14 | 0.782361 | 21.289132 |
| 15 | 0.782910 | 21.304076 |
| 16 | 0.782910 | 21.304076 |
| 17 | 0.896544 | 24.396209 |
| 18 | 0.896544 | 24.396209 |
| 19 | 1.018859 | 27.724575 |
| 20 | 1.157076 | 31.485629 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.114619 eV f = 0.0000 <S**2> = 0.0127
-------------------------------------------------------------
1A -> 2B = 0.274358
1A -> 4B = 0.203521
2A -> 1B = -0.898512
2A -> 3B = -0.261408
-------------------------------------------------------------
Excitation n. 2: 0.692762 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.675081
1A -> 3B = -0.234977
2A -> 2B = 0.595751
2A -> 4B = 0.352586
-------------------------------------------------------------
Excitation n. 3: 7.352866 eV f = 0.0000 <S**2> = 0.1571
-------------------------------------------------------------
1A -> 1B = 0.644959
1A -> 3B = 0.155437
1A -> 7B = -0.114761
2A -> 2B = 0.733139
-------------------------------------------------------------
Excitation n. 4: 9.405113 eV f = 0.0000 <S**2> = 0.3083
-------------------------------------------------------------
1A -> 2B = -0.716994
1A -> 4B = -0.361324
2A -> 1B = -0.424985
2A -> 3B = 0.373496
2A -> 7B = 0.161099
-------------------------------------------------------------
Excitation n. 5: 10.951021 eV f = 0.0000 <S**2> = 0.8172
-------------------------------------------------------------
1A -> 2B = -0.509969
2A -> 1B = 0.104170
2A -> 3B = -0.829416
2A -> 7B = 0.162260
-------------------------------------------------------------
Excitation n. 6: 11.848579 eV f = 0.0000 <S**2> = 0.9435
-------------------------------------------------------------
1A -> 1B = -0.314934
1A -> 3B = 0.381282
2A -> 2B = 0.291913
2A -> 4B = -0.806785
-------------------------------------------------------------
Excitation n. 7: 13.828715 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.115652
1A -> 9B = -0.192507
2A -> 5B = -0.960020
2A -> 6B = 0.156668
-------------------------------------------------------------
Excitation n. 8: 13.828715 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.192507
1A -> 9B = 0.115652
2A -> 5B = -0.156668
2A -> 6B = -0.960020
-------------------------------------------------------------
Excitation n. 9: 16.242572 eV f = 0.0000 <S**2> = 0.9545
-------------------------------------------------------------
1A -> 1B = -0.167541
1A -> 3B = 0.862079
1A -> 7B = -0.138417
2A -> 2B = -0.112439
2A -> 4B = 0.437829
-------------------------------------------------------------
Excitation n. 10: 16.554407 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.746246
1A -> 6B = -0.238730
2A -> 8B = 0.236388
2A -> 9B = 0.569997
-------------------------------------------------------------
Excitation n. 11: 16.554407 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.238730
1A -> 6B = 0.746246
2A -> 8B = 0.569997
2A -> 9B = -0.236388
-------------------------------------------------------------
Excitation n. 12: 17.215015 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 2B = 0.374255
1A -> 4B = -0.545378
2A -> 3B = -0.145766
2A -> 7B = 0.726053
-------------------------------------------------------------
Excitation n. 13: 17.870293 eV f = 0.0000 <S**2> = 0.8760
-------------------------------------------------------------
1A -> 2B = 0.100521
1A -> 4B = -0.704592
1A -> 10B = -0.156895
2A -> 3B = -0.271732
2A -> 7B = -0.624938
-------------------------------------------------------------
Excitation n. 14: 21.289132 eV f = 0.0000 <S**2> = 0.9605
-------------------------------------------------------------
1A -> 3B = 0.138400
1A -> 7B = 0.919180
2A -> 10B = 0.336834
-------------------------------------------------------------
Excitation n. 15: 21.304076 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.611054
2A -> 8B = 0.406459
2A -> 9B = 0.670673
-------------------------------------------------------------
Excitation n. 16: 21.304076 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.611054
2A -> 8B = 0.670673
2A -> 9B = -0.406459
-------------------------------------------------------------
Excitation n. 17: 24.396209 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.970729
2A -> 5B = -0.167612
2A -> 6B = 0.153465
-------------------------------------------------------------
Excitation n. 18: 24.396209 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.970729
2A -> 5B = 0.153465
2A -> 6B = 0.167612
-------------------------------------------------------------
Excitation n. 19: 27.724575 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 7B = 0.330494
1A -> 11B = 0.112677
2A -> 10B = -0.927969
-------------------------------------------------------------
Excitation n. 20: 31.485629 eV f = 0.0000 <S**2> = 0.9988
-------------------------------------------------------------
1A -> 4B = -0.136735
1A -> 10B = 0.862665
1A -> 12B = -0.134976
2A -> 7B = -0.118194
2A -> 11B = -0.442091
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 = -0.9773584854
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.491 seconds
Total CPU time for QuAcK = 18.075 seconds
Reference in New Issue Copy Permalink