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sfBSE/output/H2/SF-BSE/h2_sf_bse_19.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000122 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.467328 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 2.6456165756
------------------
Nuclear repulsion energy = 0.3779837219
------------------
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 = 1.171 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9324179212 | -0.7002344161 | 1.000000 |
| 2 | -0.9499034981 | -0.6711201644 | 0.023272 |
| 3 | -0.9518850606 | -0.6606335568 | 0.007883 |
| 4 | -0.9521560916 | -0.6568887982 | 0.003147 |
| 5 | -0.9522014967 | -0.6555430869 | 0.001404 |
| 6 | -0.9522105276 | -0.6550542300 | 0.000639 |
| 7 | -0.9522125367 | -0.6548745673 | 0.000296 |
| 8 | -0.9522130118 | -0.6548077986 | 0.000140 |
| 9 | -0.9522131276 | -0.6547827295 | 0.000067 |
| 10 | -0.9522131562 | -0.6547732297 | 0.000032 |
| 11 | -0.9522131634 | -0.6547696003 | 0.000016 |
| 12 | -0.9522131651 | -0.6547682038 | 0.000008 |
| 13 | -0.9522131656 | -0.6547676631 | 0.000004 |
| 14 | -0.9522131657 | -0.6547674526 | 0.000002 |
| 15 | -0.9522131657 | -0.6547673703 | 0.000001 |
| 16 | -0.9522131657 | -0.6547673380 | 0.000000 |
| 17 | -0.9522131657 | -0.6547673253 | 0.000000 |
| 18 | -0.9522131657 | -0.6547673203 | 0.000000 |
| 19 | -0.9522131657 | -0.6547673183 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6469472617 au
One-electron a energy: -1.6469472617 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1158168754 au
Kinetic a energy: 1.1158168754 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.7627641371 au
Potential a energy: -2.7627641371 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3167503740 au
Two-electron aa energy: 0.3167503740 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9715176923 au
Hartree aa energy: 0.9715176923 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6547673183 au
Exchange a energy: -0.6547673183 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3301968877 au
Nuclear repulsion: 0.3779837219 au
UHF energy: -0.9522131657 au
-------------------------------------------------
UHF HOMO a energy: -10.152472 eV
UHF LUMO a energy: 5.851671 eV
UHF HOMOa-LUMOa gap: 16.004143 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.241251 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 0.72179195 -0.76062978 -0.09601727 -0.04043710 0.00000000
2 -0.00263403 -0.00381124 -0.17372471 0.18158309 0.00000000
3 -0.04208615 -0.03879016 1.70996291 -1.83305890 0.00000000
4 -0.09844998 -0.20476896 -1.15943516 2.44905752 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45278505
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03314509
7 -0.00496138 0.00115753 0.04469525 0.11686832 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.62734751
9 0.00000000 0.00000000 0.00000000 0.00000000 0.11912624
10 0.02945771 0.00954730 -0.15613020 -0.43289797 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.89054586
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06519036
13 -0.00130463 0.01562745 0.07969512 0.18731338 0.00000000
14 0.00044476 -0.00055190 -0.01649157 0.01396865 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187043
17 0.00044476 -0.00055190 -0.01649157 0.01396865 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013692
19 0.00103925 0.00002033 -0.01424799 0.01461165 0.00000000
20 0.00113002 -0.00196775 -0.18642015 0.18439900 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00756204
23 0.00113002 -0.00196775 -0.18642015 0.18439900 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00055356
25 0.00504869 -0.00001627 -0.18442214 0.17267152 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.65788359
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02153730
28 -0.00421834 -0.00052015 0.02463102 0.07658373 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29421449
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29747483
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04815886
33 -0.00421834 -0.00052015 0.02463102 0.07658373 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02177596
35 -0.00863869 -0.00097025 0.06829632 0.17063871 0.00000000
36 0.72179145 0.76062994 -0.09601695 0.04043705 0.00000000
37 -0.00263407 0.00381126 -0.17372449 -0.18158334 0.00000000
38 -0.04208622 0.03878973 1.70996068 1.83306126 0.00000000
39 -0.09844967 0.20476948 -1.15943192 -2.44905906 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.45278508
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03314509
42 0.00496138 0.00115759 -0.04469538 0.11686829 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.62734760
44 0.00000000 0.00000000 0.00000000 0.00000000 0.11912624
45 -0.02945770 0.00954711 0.15613071 -0.43289785 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.89054594
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.06519037
48 0.00130469 0.01562764 -0.07969531 0.18731330 0.00000000
49 0.00044476 0.00055191 -0.01649156 -0.01396867 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00187042
52 0.00044476 0.00055191 -0.01649156 -0.01396867 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00013692
54 0.00103925 -0.00002033 -0.01424797 -0.01461167 0.00000000
55 0.00113002 0.00196779 -0.18641993 -0.18439926 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00756204
58 0.00113002 0.00196779 -0.18641993 -0.18439926 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055356
60 0.00504868 0.00001630 -0.18442193 -0.17267178 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.65788363
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02153730
63 0.00421834 -0.00052012 -0.02463110 0.07658371 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29421450
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29747485
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04815886
68 0.00421834 -0.00052012 -0.02463110 0.07658371 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02177596
70 0.00863869 -0.00097016 -0.06829652 0.17063866 0.00000000
6 7 8 9 10
1 0.00000000 0.07467737 0.00000000 0.00000000 -0.56972051
2 0.00000000 0.05175252 0.00000000 0.00000000 0.08496747
3 0.00000000 -0.91960026 0.00000000 0.00000000 -0.85057528
4 0.00000000 0.37797090 0.00000000 0.00000000 -1.12064522
5 0.03314509 0.00000000 -0.55522652 0.17579613 0.00000000
6 -0.45278505 0.00000000 -0.17579613 -0.55522652 0.00000000
7 0.00000000 0.51555779 0.00000000 0.00000000 -0.72493279
8 -0.11912624 0.00000000 2.01354449 -0.63752958 0.00000000
9 1.62734751 0.00000000 0.63752958 2.01354449 0.00000000
10 0.00000000 -1.85531214 0.00000000 0.00000000 2.68882876
11 0.06519036 0.00000000 -1.29151664 0.40892072 0.00000000
12 -0.89054586 0.00000000 -0.40892072 -1.29151664 0.00000000
13 0.00000000 1.05680649 0.00000000 0.00000000 -2.74432698
14 0.00000000 0.00471998 0.00000000 0.00000000 -0.01585054
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00013692 0.00000000 0.00192998 -0.00061107 0.00000000
17 0.00000000 0.00471998 0.00000000 0.00000000 -0.01585054
18 -0.00187043 0.00000000 0.00061107 0.00192998 0.00000000
19 0.00000000 0.01438341 0.00000000 0.00000000 0.01634676
20 0.00000000 0.07355023 0.00000000 0.00000000 0.01342026
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00055356 0.00000000 -0.00906920 0.00287150 0.00000000
23 0.00000000 0.07355023 0.00000000 0.00000000 0.01342026
24 0.00756204 0.00000000 -0.00287150 -0.00906920 0.00000000
25 0.00000000 0.07265717 0.00000000 0.00000000 -0.13428352
26 0.04815886 0.00000000 -0.80340327 0.25437399 0.00000000
27 -0.29421449 0.00000000 -0.11375951 -0.35929287 0.00000000
28 0.00000000 0.32790895 0.00000000 0.00000000 -0.46332226
29 0.02153730 0.00000000 -0.35929287 0.11375951 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.02177596 0.00000000 -0.35923269 0.11374046 0.00000000
32 -0.65788359 0.00000000 -0.25437399 -0.80340327 0.00000000
33 0.00000000 0.32790895 0.00000000 0.00000000 -0.46332226
34 -0.29747483 0.00000000 -0.11374046 -0.35923269 0.00000000
35 0.00000000 0.75707547 0.00000000 0.00000000 -1.03945075
36 0.00000000 0.07467749 0.00000000 0.00000000 0.56972007
37 0.00000000 0.05175249 0.00000000 0.00000000 -0.08496772
38 0.00000000 -0.91960016 0.00000000 0.00000000 0.85057648
39 0.00000000 0.37797085 0.00000000 0.00000000 1.12064509
40 0.03314509 0.00000000 0.55522649 -0.17579612 0.00000000
41 -0.45278508 0.00000000 0.17579612 0.55522649 0.00000000
42 0.00000000 -0.51555774 0.00000000 0.00000000 -0.72493283
43 -0.11912624 0.00000000 -2.01354439 0.63752955 0.00000000
44 1.62734760 0.00000000 -0.63752955 -2.01354439 0.00000000
45 0.00000000 1.85531198 0.00000000 0.00000000 2.68882890
46 0.06519037 0.00000000 1.29151658 -0.40892070 0.00000000
47 -0.89054594 0.00000000 0.40892070 1.29151658 0.00000000
48 0.00000000 -1.05680641 0.00000000 0.00000000 -2.74432702
49 0.00000000 0.00471998 0.00000000 0.00000000 0.01585053
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00013692 0.00000000 0.00192998 -0.00061107 0.00000000
52 0.00000000 0.00471998 0.00000000 0.00000000 0.01585053
53 0.00187042 0.00000000 0.00061107 0.00192998 0.00000000
54 0.00000000 0.01438341 0.00000000 0.00000000 -0.01634678
55 0.00000000 0.07355022 0.00000000 0.00000000 -0.01342045
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00055356 0.00000000 -0.00906920 0.00287150 0.00000000
58 0.00000000 0.07355022 0.00000000 0.00000000 -0.01342045
59 -0.00756204 0.00000000 -0.00287150 -0.00906920 0.00000000
60 0.00000000 0.07265716 0.00000000 0.00000000 0.13428333
61 0.04815886 0.00000000 0.80340324 -0.25437398 0.00000000
62 -0.29421450 0.00000000 0.11375950 0.35929285 0.00000000
63 0.00000000 -0.32790893 0.00000000 0.00000000 -0.46332228
64 0.02153730 0.00000000 0.35929285 -0.11375950 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.02177596 0.00000000 0.35923268 -0.11374045 0.00000000
67 -0.65788363 0.00000000 0.25437398 0.80340324 0.00000000
68 0.00000000 -0.32790893 0.00000000 0.00000000 -0.46332228
69 -0.29747485 0.00000000 0.11374045 0.35923268 0.00000000
70 0.00000000 -0.75707541 0.00000000 0.00000000 -1.03945080
11 12 13 14 15
1 1.97767615 1.85971124 -0.41610882 0.00000000 0.00000000
2 0.97118273 1.27875296 -0.11844825 0.00000000 0.00000000
3 -4.57517638 -6.55665734 0.84258671 0.00000000 0.00000000
4 0.36419515 0.74907150 -0.05074084 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.37622828 -0.17029784
6 0.00000000 0.00000000 0.00000000 0.17029784 1.37622828
7 -0.18286197 -0.13635811 -1.42236014 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.22107646 0.64606873
9 0.00000000 0.00000000 0.00000000 -0.64606873 -5.22107646
10 0.71936101 0.53578771 5.44685760 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.98454225 -0.12182966
12 0.00000000 0.00000000 0.00000000 0.12182966 0.98454225
13 -0.13349182 -1.44544985 -1.20275468 0.00000000 0.00000000
14 0.04403108 0.02851720 0.00220332 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03374177 -0.00417529
17 0.04403108 0.02851720 0.00220332 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00417529 0.03374177
19 0.03822549 0.05534749 -0.02861745 0.00000000 0.00000000
20 0.68214130 0.81835946 -0.10434439 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.27257000 0.03372848
23 0.68214130 0.81835946 -0.10434439 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.03372848 -0.27257000
25 0.72214845 0.62727702 -0.01544370 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.03250622 -0.25150728
27 0.00000000 0.00000000 0.00000000 0.11247747 0.90896441
28 -0.10791192 -0.08182890 -0.92101333 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.90896441 -0.11247747
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.91764797 -0.11355200
32 0.00000000 0.00000000 0.00000000 0.25150728 2.03250622
33 -0.10791192 -0.08182890 -0.92101333 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.11355200 0.91764797
35 -0.28310121 -0.19233126 -2.13666751 0.00000000 0.00000000
36 1.97767543 -1.85971235 -0.41610879 0.00000000 0.00000000
37 0.97118202 -1.27875345 -0.11844825 0.00000000 0.00000000
38 -4.57517269 6.55665971 0.84258667 0.00000000 0.00000000
39 0.36419498 -0.74907166 -0.05074080 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.37622817 -0.17029783
41 0.00000000 0.00000000 0.00000000 0.17029783 1.37622817
42 0.18286171 -0.13635819 1.42236006 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.22107606 0.64606868
44 0.00000000 0.00000000 0.00000000 -0.64606868 -5.22107606
45 -0.71936002 0.53578803 -5.44685733 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.98454216 -0.12182965
47 0.00000000 0.00000000 0.00000000 0.12182965 0.98454216
48 0.13349038 -1.44544990 1.20275462 0.00000000 0.00000000
49 0.04403107 -0.02851722 0.00220332 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.03374177 0.00417529
52 0.04403107 -0.02851722 0.00220332 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00417529 -0.03374177
54 0.03822546 -0.05534751 -0.02861745 0.00000000 0.00000000
55 0.68214086 -0.81835981 -0.10434438 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.27257001 -0.03372848
58 0.68214086 -0.81835981 -0.10434438 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.03372848 0.27257001
60 0.72214815 -0.62727739 -0.01544365 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.03250606 -0.25150726
62 0.00000000 0.00000000 0.00000000 0.11247746 0.90896434
63 0.10791175 -0.08182895 0.92101328 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.90896434 -0.11247746
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.91764790 -0.11355199
67 0.00000000 0.00000000 0.00000000 0.25150726 2.03250606
68 0.10791175 -0.08182895 0.92101328 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.11355199 0.91764790
70 0.28310083 -0.19233138 2.13666740 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 0.00000000 0.00000000 1.65192229 -0.06889726 0.74411662
6 0.00000000 0.00000000 -0.06889726 -1.65192229 0.09788987
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -6.30248254 0.26285967 -2.81865039
9 0.00000000 0.00000000 0.26285967 6.30248254 -0.37079851
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 1.42584980 -0.05946838 0.40811276
12 0.00000000 0.00000000 -0.05946838 -1.42584980 0.05368797
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 -0.08850882 -0.00006434 0.00000000 0.00000000 0.00000000
15 -0.00007430 0.10220118 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00470809 0.00019636 -0.07678908
17 0.08850882 0.00006434 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00019636 0.00470809 -0.01010174
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.62784594 0.00045642 0.00000000 0.00000000 0.00000000
21 0.00052703 -0.72497404 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.04860586 -0.00202722 0.59703671
23 -0.62784594 -0.00045642 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.00202722 -0.04860586 0.07854125
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 2.42664303 -0.10120878 1.10989138
27 0.00000000 0.00000000 -0.04526194 -1.08522775 0.06529685
28 0.01078741 0.00000784 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 1.08522775 -0.04526194 0.49635852
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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54 -0.60227382 -0.74598922 0.18081461 -3.47003682 3.61045448
55 0.48796998 0.44078056 -0.03463766 -3.26590939 3.49874008
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.48796998 0.44078056 -0.03463766 -3.26590939 3.49874008
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.94312243 0.75413866 -1.63973078 -3.26798462 3.83573811
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.78392371 0.73852780 0.27526402 -0.12206785 0.50412804
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 1.78392371 0.73852780 0.27526402 -0.12206785 0.50412804
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 2.99260076 1.22200986 2.11875685 -0.03764200 1.13791357
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.64035004
2 -0.37309647
3 0.21504493
4 0.27225934
5 0.39208547
6 0.39208547
7 0.56195683
8 0.62448272
9 0.62448272
10 0.93411189
11 1.10499974
12 1.17699913
13 1.64863217
14 1.68521477
15 1.68521477
16 1.91311276
17 1.91311276
18 1.93084475
19 1.93084475
20 1.98525045
21 1.98525045
22 2.22203311
23 2.22203311
24 2.30303643
25 2.64185499
26 2.78339671
27 2.78339671
28 3.03398678
29 3.07806218
30 3.81332076
31 4.39659774
32 4.39659774
33 4.43868174
34 4.50917856
35 4.50917856
36 4.90837709
37 5.62973473
38 5.62973473
39 5.73455403
40 5.73455403
41 5.99101965
42 5.99101965
43 6.09333153
44 6.09333153
45 6.11608297
46 6.43524652
47 6.43524652
48 7.36913820
49 7.36913820
50 8.06287330
51 8.06287330
52 8.21065546
53 8.21065546
54 8.23395233
55 8.23395233
56 8.44586802
57 8.59992010
58 8.59992010
59 8.99739855
60 9.18301229
61 9.57028485
62 9.66520756
63 9.66520756
64 9.75011317
65 9.75011317
66 9.81785321
67 9.90208847
68 10.53690618
69 22.56035143
70 23.78987329
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.00886582
2 0.13649071
3 0.29626692
4 0.42398089
5 0.46555761
6 0.46555761
7 0.65822310
8 0.68952930
9 0.68952930
10 0.99486243
11 1.19282655
12 1.26400219
13 1.74353045
14 1.75071550
15 1.75071550
16 1.96015809
17 1.96015809
18 2.00489845
19 2.00489845
20 2.04583521
21 2.04583521
22 2.26768259
23 2.26768259
24 2.37807338
25 2.69208385
26 2.82586066
27 2.82586066
28 3.11803704
29 3.14662427
30 3.86524220
31 4.44910490
32 4.44910490
33 4.48405291
34 4.55845500
35 4.55845500
36 4.95134135
37 5.66636493
38 5.66636493
39 5.77019972
40 5.77019972
41 6.02430592
42 6.02430592
43 6.12625979
44 6.12625979
45 6.15993636
46 6.46795763
47 6.46795763
48 7.40348972
49 7.40348972
50 8.10991618
51 8.10991618
52 8.25667843
53 8.25667843
54 8.28071094
55 8.28071094
56 8.48964680
57 8.64159615
58 8.64159615
59 9.04274811
60 9.22039205
61 9.61938030
62 9.71135230
63 9.71135230
64 9.79552901
65 9.79552901
66 9.87538162
67 9.96087060
68 10.57829741
69 22.57391923
70 23.80382231
Total CPU time for UHF = 1.542 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.972 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 | 0.601002 | 16.354096 |
| 2 | 0.675263 | 18.374849 |
| 3 | 0.786881 | 21.412124 |
| 4 | 0.786881 | 21.412124 |
| 5 | 0.882642 | 24.017923 |
| 6 | 0.932450 | 25.373247 |
| 7 | 0.990683 | 26.957860 |
| 8 | 1.014735 | 27.612347 |
| 9 | 1.014735 | 27.612347 |
| 10 | 1.102155 | 29.991170 |
| 11 | 1.102155 | 29.991170 |
| 12 | 1.233906 | 33.576305 |
| 13 | 1.288215 | 35.054117 |
| 14 | 1.288215 | 35.054117 |
| 15 | 1.350010 | 36.735634 |
| 16 | 1.503416 | 40.910024 |
| 17 | 1.580269 | 43.001305 |
| 18 | 1.598428 | 43.495445 |
| 19 | 1.793928 | 48.815278 |
| 20 | 1.849364 | 50.323767 |
-------------------------------------------------------------
*** 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| -17.424812 -0.241251| 0.385261 -1.180175| 0.947373 0.972583| -17.059826 -1.389069|
| 2| -10.152472 3.714101| -0.032198 -0.606128| 0.965082 0.985309| -10.183546 3.116878|
| 3| 5.851671 8.061834| -0.166237 -0.885098| 0.993963 0.971289| 5.686437 7.202147|
| 4| 7.408554 11.537108| -0.155909 -1.383849| 0.993441 0.952282| 7.253667 10.219293|
| 5| 10.669189 12.668468| -0.434966 -0.750170| 0.985693 0.974624| 10.240446 11.937334|
| 6| 10.669189 12.668468| -0.434966 -0.750170| 0.985693 0.974624| 10.240446 11.937334|
| 7| 15.291624 17.911163| -0.481261 -0.926333| 0.984839 0.799743| 14.817659 17.170335|
| 8| 16.993040 18.763048| -0.392439 -0.796025| 0.986320 0.918231| 16.605970 18.032113|
| 9| 16.993040 18.763048| -0.392439 -0.796025| 0.986320 0.918231| 16.605970 18.032113|
| 10| 25.418479 27.071586| -0.821639 -0.682123| 0.600476 0.670157| 24.925105 26.614456|
| 11| 30.068574 32.458464| 0.091439 0.151893| 0.185381 0.203695| 30.085525 32.489404|
| 12| 32.027778 34.395251| -1.881261 -1.368800| 0.126507 0.212783| 31.789785 34.103993|
| 13| 44.861566 47.443880| -0.780326 -0.903407| 0.853681 0.610503| 44.195417 46.892347|
| 14| 45.857030 47.639395| -0.731240 -1.681966| 0.541529 0.276543| 45.461042 47.174260|
| 15| 45.857030 47.639395| -0.731240 -1.681966| 0.541529 0.276543| 45.461042 47.174260|
| 16| 52.058450 53.338618| 0.109567 -1.760457| 0.555537 0.302036| 52.119319 52.806898|
| 17| 52.058450 53.338618| 0.109567 -1.760457| 0.555537 0.302036| 52.119319 52.806898|
| 18| 52.540962 54.556066| -1.111225 -1.464326| 0.728683 0.619961| 51.731230 53.648240|
| 19| 52.540962 54.556066| -1.111225 -1.464326| 0.728683 0.619961| 51.731230 53.648240|
| 20| 54.021416 55.670012| -0.552815 -0.679025| 0.895267 0.866770| 53.526499 55.081453|
| 21| 54.021416 55.670012| -0.552815 -0.679025| 0.895267 0.866770| 53.526499 55.081453|
| 22| 60.464601 61.706786| -0.799937 -1.185536| 0.938418 0.684902| 59.713925 60.894810|
| 23| 60.464601 61.706786| -0.799937 -1.185536| 0.938418 0.684902| 59.713925 60.894810|
| 24| 62.668813 64.710673| -1.046258 -1.464704| 0.516672 0.664261| 62.128241 63.737727|
| 25| 71.888536 73.255333| -1.325291 -1.267479| 0.802312 0.723641| 70.825239 72.338133|
| 26| 75.740082 76.895585| -1.882198 -1.442651| 0.701694 0.493823| 74.419355 76.183171|
| 27| 75.740082 76.895585| -1.882198 -1.442651| 0.701694 0.493823| 74.419355 76.183171|
| 28| 82.558985 84.846109| 2.050068 3.527857| 0.085886 0.042012| 82.735057 84.994322|
| 29| 83.758338 85.624008| 2.662459 2.915996| 0.256293 0.216593| 84.440706 86.255592|
| 30| 103.765743 105.178597| -0.489294 -0.640938| 0.401694 0.303092| 103.569197 104.984334|
| 31| 119.637518 121.066311| -0.405310 -0.301918| 0.605560 0.281578| 119.392079 120.981298|
| 32| 119.637518 121.066311| -0.405310 -0.301918| 0.605560 0.281578| 119.392079 120.981298|
| 33| 120.782682 122.017295| 0.294045 1.084418| 0.541785 0.257663| 120.941992 122.296710|
| 34| 122.700998 124.041879| -0.840606 -0.916341| 0.892201 0.890726| 121.951009 123.225670|
| 35| 122.700998 124.041879| -0.840606 -0.916341| 0.892201 0.890726| 121.951009 123.225670|
| 36| 133.563744 134.732861| -0.872174 -0.741696| 0.787652 0.432016| 132.876774 134.412437|
| 37| 153.192885 154.189644| -0.917529 -0.822333| 0.738123 0.800742| 152.515636 153.531167|
| 38| 153.192885 154.189644| -0.917529 -0.822333| 0.738123 0.800742| 152.515636 153.531167|
| 39| 156.045163 157.015132| -0.498699 -0.513015| 0.932203 0.917797| 155.580275 156.544289|
| 40| 156.045163 157.015132| -0.498699 -0.513015| 0.932203 0.917797| 155.580275 156.544289|
| 41| 163.023948 163.929714| -0.816815 -0.855936| 0.955827 0.953523| 162.243214 163.113560|
| 42| 163.023948 163.929714| -0.816815 -0.855936| 0.955827 0.953523| 162.243214 163.113560|
| 43| 165.807996 166.704020| -0.906567 -0.955438| 0.952044 0.948035| 164.944905 165.798231|
| 44| 165.807996 166.704020| -0.906567 -0.955438| 0.952044 0.948035| 164.944905 165.798231|
| 45| 166.427095 167.620406| -0.803117 -0.708680| 0.596485 0.718929| 165.948048 167.110915|
| 46| 175.111977 176.002092| -2.554293 -1.880169| 0.165775 0.309570| 174.688540 175.420047|
| 47| 175.111977 176.002092| -2.554293 -1.880169| 0.165775 0.309570| 174.688540 175.420047|
| 48| 200.524464 201.459217| -1.058233 -1.299798| 0.474367 0.584733| 200.022473 200.699182|
| 49| 200.524464 201.459217| -1.058233 -1.299798| 0.474367 0.584733| 200.022473 200.699182|
| 50| 219.401958 220.682060| -3.037454 -1.037004| 0.186251 0.215172| 218.836229 220.458926|
| 51| 219.401958 220.682060| -3.037454 -1.037004| 0.186251 0.215172| 218.836229 220.458926|
| 52| 223.423315 224.675664| -2.312505 -2.644945| 0.650650 0.386909| 221.918683 223.652312|
| 53| 223.423315 224.675664| -2.312505 -2.644945| 0.650650 0.386909| 221.918683 223.652312|
| 54| 224.057255 225.329622| -1.974028 -2.121026| 0.659594 0.644285| 222.755198 223.963076|
| 55| 224.057255 225.329622| -1.974028 -2.121026| 0.659594 0.644285| 222.755198 223.963076|
| 56| 229.823775 231.015056| -1.892307 -2.373501| 0.432573 0.250394| 229.005213 230.420745|
| 57| 234.015746 235.149809| -2.858898 -0.613577| 0.193493 0.108335| 233.462569 235.083337|
| 58| 234.015746 235.149809| -2.858898 -0.613577| 0.193493 0.108335| 233.462569 235.083337|
| 59| 244.831685 246.065710| -2.493160 -2.572716| 0.758036 0.745789| 242.941780 244.147007|
| 60| 249.882492 250.899647| -2.147740 -1.769756| 0.272094 0.590953| 249.298106 249.853805|
| 61| 260.420715 261.756671| -2.267355 -2.228153| 0.422925 0.484676| 259.461795 260.676738|
| 62| 263.003694 264.259356| -1.760224 -1.751503| 0.740302 0.690436| 261.700596 263.050055|
| 63| 263.003694 264.259356| -1.760224 -1.751503| 0.740302 0.690436| 261.700596 263.050055|
| 64| 265.314093 266.549921| -1.874986 -1.962060| 0.860021 0.851051| 263.701565 264.880108|
| 65| 265.314093 266.549921| -1.874986 -1.962060| 0.860021 0.851051| 263.701565 264.880108|
| 66| 267.157394 268.722821| -2.755495 -3.056384| 0.646954 0.586912| 265.374716 266.928991|
| 67| 269.449552 271.049095| -2.870456 -3.210409| 0.583005 0.507443| 267.776061 269.419996|
| 68| 286.723822 287.850134| -6.280600 -5.216041| 0.073086 0.075210| 286.264797 287.457833|
| 69| 613.898432 614.267630| -0.929092 -0.931870| 0.968164 0.967953| 612.998918 613.365623|
| 70| 647.355425 647.734998| -0.836166 -0.836167| 0.840344 0.839785| 646.652759 647.032797|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -1.389069 eV
UG0W0 HOMO-LUMO gap : -1.389069 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.982610 au
RPA@UG0W0 correlation energy: -0.030397 au
GM@UG0W0 total energy : -1.010143 au
GM@UG0W0 correlation energy: -0.057930 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.101226 | -2.754505 |
| 2 | 0.025862 | 0.703736 |
| 3 | 0.241863 | 6.581422 |
| 4 | 0.333178 | 9.066242 |
| 5 | 0.408993 | 11.129269 |
| 6 | 0.420723 | 11.448464 |
| 7 | 0.456594 | 12.424557 |
| 8 | 0.456594 | 12.424557 |
| 9 | 0.601599 | 16.370354 |
| 10 | 0.621698 | 16.917257 |
| 11 | 0.621698 | 16.917257 |
| 12 | 0.654637 | 17.813579 |
| 13 | 0.690208 | 18.781512 |
| 14 | 0.769994 | 20.952604 |
| 15 | 0.769994 | 20.952604 |
| 16 | 0.872929 | 23.753609 |
| 17 | 0.955321 | 25.995619 |
| 18 | 0.955321 | 25.995619 |
| 19 | 1.047066 | 28.492120 |
| 20 | 1.183657 | 32.208951 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -2.754505 eV f = 0.0000 <S**2> = 0.0175
-------------------------------------------------------------
1A -> 2B = -0.177098
1A -> 4B = 0.161069
2A -> 1B = 0.936854
2A -> 3B = -0.244236
-------------------------------------------------------------
Excitation n. 2: 0.703736 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.678458
1A -> 3B = 0.223129
2A -> 2B = 0.585510
2A -> 4B = -0.371878
-------------------------------------------------------------
Excitation n. 3: 6.581422 eV f = 0.0000 <S**2> = 0.1689
-------------------------------------------------------------
1A -> 1B = 0.624475
1A -> 3B = -0.186121
2A -> 2B = 0.747738
-------------------------------------------------------------
Excitation n. 4: 9.066242 eV f = 0.0000 <S**2> = 0.9342
-------------------------------------------------------------
1A -> 2B = -0.139185
1A -> 4B = 0.228902
2A -> 1B = -0.309590
2A -> 3B = -0.905334
-------------------------------------------------------------
Excitation n. 5: 11.129269 eV f = 0.0000 <S**2> = 0.1753
-------------------------------------------------------------
1A -> 2B = -0.864819
1A -> 4B = 0.304898
2A -> 1B = -0.155904
2A -> 3B = 0.264464
2A -> 7B = -0.250502
-------------------------------------------------------------
Excitation n. 6: 11.448464 eV f = 0.0000 <S**2> = 0.8938
-------------------------------------------------------------
1A -> 1B = -0.318029
1A -> 3B = -0.238659
2A -> 2B = 0.288978
2A -> 4B = 0.861780
-------------------------------------------------------------
Excitation n. 7: 12.424557 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.150553
2A -> 5B = -0.972236
2A -> 6B = 0.170150
-------------------------------------------------------------
Excitation n. 8: 12.424557 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.150553
2A -> 5B = 0.170150
2A -> 6B = 0.972236
-------------------------------------------------------------
Excitation n. 9: 16.370354 eV f = 0.0000 <S**2> = 0.9764
-------------------------------------------------------------
1A -> 1B = -0.217294
1A -> 3B = -0.910723
1A -> 7B = 0.105935
2A -> 4B = -0.306878
-------------------------------------------------------------
Excitation n. 10: 16.917257 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.721112
2A -> 8B = -0.678946
2A -> 9B = -0.112709
-------------------------------------------------------------
Excitation n. 11: 16.917257 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.721112
2A -> 8B = -0.112709
2A -> 9B = 0.678946
-------------------------------------------------------------
Excitation n. 12: 17.813579 eV f = 0.0000 <S**2> = 0.9749
-------------------------------------------------------------
1A -> 2B = 0.347611
1A -> 4B = 0.235901
2A -> 7B = -0.900140
-------------------------------------------------------------
Excitation n. 13: 18.781512 eV f = 0.0000 <S**2> = 0.9113
-------------------------------------------------------------
1A -> 2B = 0.283271
1A -> 4B = 0.862950
1A -> 10B = -0.112907
2A -> 3B = 0.206153
2A -> 7B = 0.328873
-------------------------------------------------------------
Excitation n. 14: 20.952604 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.687653
2A -> 8B = 0.716469
-------------------------------------------------------------
Excitation n. 15: 20.952604 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.687653
2A -> 9B = -0.716469
-------------------------------------------------------------
Excitation n. 16: 23.753609 eV f = 0.0000 <S**2> = 0.9754
-------------------------------------------------------------
1A -> 3B = 0.119036
1A -> 7B = 0.887102
2A -> 10B = -0.429929
-------------------------------------------------------------
Excitation n. 17: 25.995619 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.979612
1A -> 9B = -0.107812
2A -> 5B = -0.152514
-------------------------------------------------------------
Excitation n. 18: 25.995619 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.107812
1A -> 9B = 0.979612
2A -> 6B = 0.152514
-------------------------------------------------------------
Excitation n. 19: 28.492120 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.426354
2A -> 10B = 0.890088
-------------------------------------------------------------
Excitation n. 20: 32.208951 eV f = 0.0000 <S**2> = 0.9959
-------------------------------------------------------------
1A -> 4B = 0.123596
1A -> 10B = 0.250339
1A -> 12B = -0.242868
2A -> 11B = -0.922567
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 = -0.9522131657
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.537 seconds
Total CPU time for QuAcK = 18.224 seconds
Reference in New Issue Copy Permalink