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sfBSE/output/H2/SF-BSE/h2_sf_bse_58.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000135 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.943845 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 6.3305825203
------------------
Nuclear repulsion energy = 0.1579633465
------------------
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 = 0.946 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9923119807 | -0.6227857495 | 1.000000 |
| 2 | -0.9988444254 | -0.6252657288 | 0.014030 |
| 3 | -0.9995680444 | -0.6256141961 | 0.005726 |
| 4 | -0.9996664540 | -0.6257183489 | 0.002298 |
| 5 | -0.9996808992 | -0.6257585453 | 0.000914 |
| 6 | -0.9996830760 | -0.6257746751 | 0.000362 |
| 7 | -0.9996834073 | -0.6257811432 | 0.000143 |
| 8 | -0.9996834580 | -0.6257837250 | 0.000057 |
| 9 | -0.9996834658 | -0.6257847518 | 0.000022 |
| 10 | -0.9996834670 | -0.6257851592 | 0.000009 |
| 11 | -0.9996834672 | -0.6257853206 | 0.000004 |
| 12 | -0.9996834672 | -0.6257853845 | 0.000001 |
| 13 | -0.9996834672 | -0.6257854098 | 0.000001 |
| 14 | -0.9996834672 | -0.6257854197 | 0.000000 |
| 15 | -0.9996834672 | -0.6257854237 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3152718426 au
One-electron a energy: -1.3152718426 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0017885154 au
Kinetic a energy: 1.0017885154 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3170603581 au
Potential a energy: -2.3170603581 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1576250290 au
Two-electron aa energy: 0.1576250290 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7834104526 au
Hartree aa energy: 0.7834104526 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6257854237 au
Exchange a energy: -0.6257854237 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1576468137 au
Nuclear repulsion: 0.1579633465 au
UHF energy: -0.9996834672 au
-------------------------------------------------
UHF HOMO a energy: -13.406056 eV
UHF LUMO a energy: 6.214991 eV
UHF HOMOa-LUMOa gap: 19.621047 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.823203 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 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.70563820 0.72469036 -0.00348243 0.08334299 -0.08582152
2 0.00350417 -0.00341983 0.14493709 0.19145403 -0.03627842
3 0.00612088 -0.00465890 -1.65850911 -1.95318353 0.48643374
4 0.00468019 0.00099894 1.25110460 1.58453068 -0.29155707
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00036775 -0.00030690 0.03692599 -0.05245842 0.56304635
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00098550 0.00074522 -0.13098887 0.18620152 -2.03659347
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00102745 -0.00109462 0.08752694 -0.12430494 1.07010931
14 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00049989 0.00051209 0.01604262 0.01665472 -0.00787972
20 -0.00062554 0.00070926 0.17654630 0.20370848 -0.06247198
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00062554 0.00070926 0.17654630 0.20370848 -0.06247198
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00076014 0.00058204 0.17684923 0.20426639 -0.04901247
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00021041 -0.00016676 0.02377786 -0.03385547 0.36767283
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00021041 -0.00016676 0.02377786 -0.03385547 0.36767283
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00050001 -0.00039983 0.05293324 -0.07528780 0.82325509
36 -0.70563913 -0.72468925 -0.00348258 -0.08334296 -0.08582154
37 0.00350419 0.00341984 0.14493714 -0.19145400 -0.03627829
38 0.00612090 0.00465900 -1.65850962 1.95318321 0.48643261
39 0.00468003 -0.00099918 1.25110501 -1.58453045 -0.29155622
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00036779 -0.00030683 -0.03692596 -0.05245863 -0.56304656
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00098562 0.00074498 0.13098877 0.18620227 2.03659422
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00102759 -0.00109445 -0.08752689 -0.12430534 -1.07010983
49 -0.00050535 -0.00051084 0.01580177 -0.01720381 -0.00467304
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00050535 -0.00051084 0.01580177 -0.01720381 -0.00467304
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00049989 -0.00051208 0.01604263 -0.01665472 -0.00787971
55 -0.00062554 -0.00070926 0.17654635 -0.20370844 -0.06247186
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00062554 -0.00070926 0.17654635 -0.20370844 -0.06247186
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00076014 -0.00058205 0.17684929 -0.20426635 -0.04901236
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00021043 -0.00016671 -0.02377784 -0.03385561 -0.36767297
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 0.00021043 -0.00016671 -0.02377784 -0.03385561 -0.36767297
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00050006 -0.00039973 -0.05293320 -0.07528811 -0.82325539
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01120817
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04160346
3 0.00000000 0.00000000 0.00000000 0.00000000 0.48238813
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49207994
5 -0.51675147 -0.10422930 -0.35546828 0.36088446 0.00000000
6 -0.10422930 0.51675147 -0.36088446 -0.35546828 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43737257
8 1.86590955 0.37635585 1.28276722 -1.30231243 0.00000000
9 0.37635585 -1.86590955 1.30231243 1.28276722 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.57341572
11 -1.04189346 -0.21015097 -0.74019713 0.75147533 0.00000000
12 -0.21015097 1.04189346 -0.75147533 -0.74019713 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.03641213
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00217611
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00036045 0.00007270 -0.00024781 0.00025159 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00217611
18 0.00007270 -0.00036045 -0.00025159 -0.00024781 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00649240
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05165083
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00153754 -0.00031012 0.00105081 -0.00106682 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05165083
24 -0.00031012 0.00153754 0.00106682 0.00105081 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03179693
26 -0.75276584 -0.15183363 -0.51676129 0.52463505 0.00000000
27 -0.06790207 0.33664712 -0.23462393 -0.23110267 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233937
29 -0.33664712 -0.06790207 -0.23110267 0.23462393 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.33675743 -0.06792432 -0.23102630 0.23454640 0.00000000
32 -0.15183363 0.75276584 -0.52463505 -0.51676129 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233937
34 -0.06792432 0.33675743 -0.23454640 -0.23102630 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63016209
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01120816
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04160353
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.48238861
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49208014
40 -0.51675401 -0.10422981 0.35546635 -0.36088250 0.00000000
41 -0.10422981 0.51675401 0.36088250 0.35546635 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43737222
43 1.86591872 0.37635770 -1.28276023 1.30230534 0.00000000
44 0.37635770 -1.86591872 -1.30230534 -1.28276023 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.57341444
46 -1.04189879 -0.21015204 0.74019325 -0.75147140 0.00000000
47 -0.21015204 1.04189879 0.75147140 0.74019325 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.03641151
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00217612
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00036045 -0.00007270 -0.00024781 0.00025159 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00217612
53 -0.00007270 0.00036045 -0.00025159 -0.00024781 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00649241
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05165090
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00153753 0.00031012 0.00105082 -0.00106683 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05165090
59 0.00031012 -0.00153753 0.00106683 0.00105082 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03179697
61 -0.75276954 -0.15183438 0.51675847 -0.52463220 0.00000000
62 -0.06790240 0.33664877 0.23462265 0.23110141 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233914
64 -0.33664877 -0.06790240 0.23110141 -0.23462265 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.33675908 -0.06792465 0.23102504 -0.23454512 0.00000000
67 -0.15183438 0.75276954 0.52463220 0.51675847 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233914
69 -0.06792465 0.33675908 0.23454512 0.23102504 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63016158
11 12 13 14 15
1 2.10702834 2.01721009 0.04599542 0.00000000 0.00000000
2 0.91466478 0.95816332 -0.03224503 0.00000000 0.00000000
3 -4.86495251 -4.84034765 -0.10026869 0.00000000 0.00000000
4 0.44611532 0.65034116 0.05556363 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.05297393 -1.59223221
6 0.00000000 0.00000000 0.00000000 1.59223221 -0.05297393
7 -0.08433213 0.04104901 -1.55771946 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.20102123 6.04207532
9 0.00000000 0.00000000 0.00000000 -6.04207532 0.20102123
10 0.31078389 -0.14723971 5.89898087 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.03802145 -1.14280696
12 0.00000000 0.00000000 0.00000000 1.14280696 -0.03802145
13 -0.08925704 0.11381299 -1.06266816 0.00000000 0.00000000
14 0.04530764 0.04028453 -0.00189085 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00007606 0.00228610
17 0.04530764 0.04028453 -0.00189085 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00228610 0.00007606
19 0.04619043 0.04201830 0.01467863 0.00000000 0.00000000
20 0.70282684 0.68757429 0.05451116 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00048322 -0.01452421
23 0.70282684 0.68757429 0.05451116 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.01452421 -0.00048322
25 0.70134786 0.67540025 -0.04841072 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.07832736 -2.35427783
27 0.00000000 0.00000000 0.00000000 1.05286505 -0.03502906
28 -0.05605072 0.02624587 -1.03162995 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.03502906 -1.05286505
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.03503625 -1.05308117
32 0.00000000 0.00000000 0.00000000 2.35427783 -0.07832736
33 -0.05605072 0.02624587 -1.03162995 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.05308117 -0.03503625
35 -0.12616874 0.05902808 -2.30877001 0.00000000 0.00000000
36 2.10703908 -2.01719890 0.04599534 0.00000000 0.00000000
37 0.91466988 -0.95815847 -0.03224506 0.00000000 0.00000000
38 -4.86497818 4.84032176 -0.10026839 0.00000000 0.00000000
39 0.44611877 -0.65033879 0.05556349 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.05297411 -1.59223766
41 0.00000000 0.00000000 0.00000000 1.59223766 -0.05297411
42 0.08433193 0.04104941 1.55772017 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.20102192 6.04209605
44 0.00000000 0.00000000 0.00000000 -6.04209605 0.20102192
45 -0.31078317 -0.14724122 -5.89898359 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.03802158 -1.14281098
47 0.00000000 0.00000000 0.00000000 1.14281098 -0.03802158
48 0.08925647 0.11381342 1.06266877 0.00000000 0.00000000
49 0.04530785 -0.04028429 -0.00189085 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00007606 -0.00228610
52 0.04530785 -0.04028429 -0.00189085 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00228610 -0.00007606
54 0.04619065 -0.04201806 0.01467862 0.00000000 0.00000000
55 0.70283047 -0.68757054 0.05451112 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00048322 0.01452421
58 0.70283047 -0.68757054 0.05451112 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01452421 0.00048322
60 0.70135143 -0.67539650 -0.04841079 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.07832763 -2.35428588
62 0.00000000 0.00000000 0.00000000 1.05286865 -0.03502918
63 0.05605059 0.02624614 1.03163042 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.03502918 -1.05286865
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.03503637 -1.05308477
67 0.00000000 0.00000000 0.00000000 2.35428588 -0.07832763
68 0.05605059 0.02624614 1.03163042 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.05308477 -0.03503637
70 0.12616846 0.05902869 2.30877105 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.06865885 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05873754 0.00000000 0.00000000
3 0.00000000 0.00000000 0.33561666 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.19044086 0.00000000 0.00000000
5 0.38464812 1.54600606 0.00000000 0.01090946 -0.02651703
6 -1.54600606 0.38464812 0.00000000 0.02651703 0.01090946
7 0.00000000 0.00000000 -1.52360074 0.00000000 0.00000000
8 -1.46161962 -5.87464922 0.00000000 -0.04226634 0.10273447
9 5.87464922 -1.46161962 0.00000000 -0.10273447 -0.04226634
10 0.00000000 0.00000000 5.81371074 0.00000000 0.00000000
11 0.28166914 1.13210534 0.00000000 0.00943124 -0.02292399
12 -1.13210534 0.28166914 0.00000000 0.02292399 0.00943124
13 0.00000000 0.00000000 -1.21169238 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01727211 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00062757 0.00252238 0.00000000 0.03953752 -0.09610167
17 0.00000000 0.00000000 0.01727211 0.00000000 0.00000000
18 -0.00252238 0.00062757 0.00000000 0.09610167 0.03953752
19 0.00000000 0.00000000 -0.04027564 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.17160956 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00406545 -0.01634016 0.00000000 -0.29015820 0.70527153
23 0.00000000 0.00000000 -0.17160956 0.00000000 0.00000000
24 0.01634016 -0.00406545 0.00000000 -0.70527153 -0.29015820
25 0.00000000 0.00000000 0.22274293 0.00000000 0.00000000
26 0.56810651 2.28337553 0.00000000 0.01586849 -0.03857067
27 -1.02115658 0.25406496 0.00000000 0.01724933 0.00709660
28 0.00000000 0.00000000 -1.00332428 0.00000000 0.00000000
29 0.25406496 1.02115658 0.00000000 0.00709660 -0.01724933
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.25400990 1.02093531 0.00000000 0.00708572 -0.01722288
32 -2.28337553 0.56810651 0.00000000 0.03857067 0.01586849
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33 0.00000000 0.00000000 1.70502731 0.02549474 -0.02358501
34 -1.58348493 -0.34186340 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.81732322 0.05734800 -0.05340718
36 0.00000000 0.00000000 -0.39535905 53.85620299 54.53175486
37 0.00000000 0.00000000 0.05871401 -26.12989188 -26.39090348
38 0.00000000 0.00000000 0.36120222 -31.69965260 -32.24488199
39 0.00000000 0.00000000 0.02984148 -15.18828808 -15.24553624
40 -0.20803303 0.96359298 0.00000000 0.00000000 0.00000000
41 0.96359298 0.20803303 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.11336199 -0.02985777 -0.03551124
43 1.36522987 -6.32363966 0.00000000 0.00000000 0.00000000
44 -6.32363966 -1.36522987 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.91025351 0.11270688 0.13210970
46 -0.10204817 0.47267926 0.00000000 0.00000000 0.00000000
47 0.47267926 0.10204817 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.56974679 0.00796656 -0.05693248
49 0.00000000 0.00000000 0.00777791 3.49606881 3.52768873
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00037993 0.00175982 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00777791 3.49606881 3.52768873
53 0.00175982 0.00037993 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03637118 3.49772818 3.52209639
55 0.00000000 0.00000000 -0.03010986 3.24638588 3.31072645
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00030796 -0.00142647 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.03010986 3.24638588 3.31072645
59 -0.00142647 -0.00030796 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.05440864 3.23991913 3.32383136
61 -0.76427899 3.54008145 0.00000000 0.00000000 0.00000000
62 1.58317256 0.34179596 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.70502359 -0.02549475 -0.02358499
64 -0.34179596 1.58317256 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.34185786 1.58345927 0.00000000 0.00000000 0.00000000
67 3.54008145 0.76427899 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.70502359 -0.02549475 -0.02358499
69 1.58345927 0.34185786 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.81731492 -0.05734801 -0.05340714
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49308280 -0.53871101 0.06823088 -0.00047552 0.10004763
2 -0.01092512 -0.01654553 -0.23628733 0.27670014 0.05280858
3 0.52552244 0.56388730 1.98213888 -2.23847120 -0.57180507
4 -0.56630364 -0.67254939 -1.14284024 1.47470228 0.29707456
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00102679 0.00799116 -0.04227823 -0.05642841 -0.60846477
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00303915 -0.02828184 0.15299217 0.20405776 2.21747465
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00618215 0.01690552 -0.09294008 -0.12269791 -1.10500135
14 -0.00615266 -0.00623311 -0.01731354 0.01831196 0.00530311
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00615266 -0.00623311 -0.01731354 0.01831196 0.00530311
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00640017 -0.00602296 -0.01763623 0.01769225 0.00865485
20 -0.05400100 -0.05597342 -0.21780818 0.23931991 0.07344343
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.05400100 -0.05597342 -0.21780818 0.23931991 0.07344343
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.05339234 -0.05635647 -0.21746126 0.24057196 0.05950581
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00056354 0.00517454 -0.02736597 -0.03662309 -0.39813313
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00056354 0.00517454 -0.02736597 -0.03662309 -0.39813313
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35 -0.00114413 0.01144651 -0.06088730 -0.08141191 -0.89139421
36 -0.49308415 0.53870997 0.06823088 0.00047474 0.10004747
37 -0.01092514 0.01654547 -0.23629089 -0.27669698 0.05280849
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39 -0.56630499 0.67254775 -1.14285978 -1.47468742 0.29707420
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45 -0.00303900 -0.02828207 -0.15298966 0.20405998 -2.21747531
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.00615268 0.00623309 -0.01731378 -0.01831173 0.00530311
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00615268 0.00623309 -0.01731378 -0.01831173 0.00530311
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00640018 0.00602295 -0.01763646 -0.01769202 0.00865484
55 -0.05400111 0.05597326 -0.21781130 -0.23931702 0.07344335
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.05400111 0.05597326 -0.21781130 -0.23931702 0.07344335
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.05339245 0.05635630 -0.21746439 -0.24056908 0.05950577
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00056352 0.00517458 0.02736552 -0.03662349 0.39813324
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 0.00056352 0.00517458 0.02736552 -0.03662349 0.39813324
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00114407 0.01144660 0.06088631 -0.08141279 0.89139448
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01213877
2 0.00000000 0.00000000 0.00000000 0.00000000 0.06736301
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.59984542
4 0.00000000 0.00000000 0.00000000 0.00000000 0.50372482
5 0.56711947 -0.08215027 0.40832154 -0.37172564 0.00000000
6 0.08215027 0.56711947 0.37172564 0.40832154 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48202158
8 -2.06566450 0.29922249 -1.48722341 1.35393071 0.00000000
9 -0.29922249 -2.06566450 -1.35393071 -1.48722341 0.00000000
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11 1.08872066 -0.15770698 0.80799497 -0.73557826 0.00000000
12 0.15770698 1.08872066 0.73557826 0.80799497 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.07935175
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00279469
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16 -0.00037789 0.00005474 0.00026855 -0.00024448 0.00000000
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18 -0.00005474 -0.00037789 0.00024448 0.00026855 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00734300
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06579217
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00159634 -0.00023124 -0.00111859 0.00101833 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06579217
24 0.00023124 0.00159634 -0.00101833 -0.00111859 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04525993
26 0.82802835 -0.11994431 0.59506842 -0.54173529 0.00000000
27 0.05364073 0.37030554 0.24227139 0.26612269 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31213994
29 0.37030554 -0.05364073 0.26612269 -0.24227139 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.37041711 -0.05365689 0.26604262 -0.24219850 0.00000000
32 0.11994431 0.82802835 0.54173529 0.59506842 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31213994
34 0.05365689 0.37041711 0.24219850 0.26604262 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69678943
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01213889
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06736300
38 0.00000000 0.00000000 0.00000000 0.00000000 0.59984536
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.50372478
40 0.56712147 -0.08215056 -0.40831992 0.37172417 0.00000000
41 0.08215056 0.56712147 -0.37172417 -0.40831992 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48202124
43 -2.06567176 0.29922354 1.48721751 -1.35392534 0.00000000
44 -0.29922354 -2.06567176 1.35392534 1.48721751 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.75446168
46 1.08872466 -0.15770756 -0.80799191 0.73557548 0.00000000
47 0.15770756 1.08872466 -0.73557548 -0.80799191 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.07935122
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00279468
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00037789 -0.00005474 0.00026855 -0.00024448 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00279468
53 0.00005474 0.00037789 0.00024448 0.00026855 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00734300
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06579218
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00159631 0.00023123 -0.00111861 0.00101835 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06579218
59 -0.00023123 -0.00159631 -0.00101835 -0.00111861 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04525990
61 0.82803126 -0.11994473 -0.59506606 0.54173315 0.00000000
62 0.05364092 0.37030684 -0.24227043 -0.26612163 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31213972
64 0.37030684 -0.05364092 -0.26612163 0.24227043 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.11994473 0.82803126 -0.54173315 -0.59506606 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31213972
69 0.05365708 0.37041840 -0.24219754 -0.26604156 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69678893
11 12 13 14 15
1 -2.17450237 -2.08115534 0.03884981 0.00000000 0.00000000
2 -0.89692442 -0.94049097 -0.03496428 0.00000000 0.00000000
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4 -0.35773695 -0.54528912 0.05242349 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 -1.61023821 -0.13288650
7 0.08189764 -0.03900331 -1.57721981 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.50167865 6.07903840
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10 -0.30139881 0.14149641 5.94193143 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.09188866 -1.11345116
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17 -0.04709761 -0.04197443 -0.00257985 0.00000000 0.00000000
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19 -0.04796137 -0.04371601 0.01521782 0.00000000 0.00000000
20 -0.72502595 -0.70885272 0.05309728 0.00000000 0.00000000
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23 -0.72502595 -0.70885272 0.05309728 0.00000000 0.00000000
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25 -0.72338380 -0.69700393 -0.05679304 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.19629252 -2.37855405
27 0.00000000 0.00000000 0.00000000 -1.06372171 -0.08778468
28 0.05446794 -0.02500086 -1.04354151 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.08780187 -1.06392999
32 0.00000000 0.00000000 0.00000000 -2.37855405 -0.19629252
33 0.05446794 -0.02500086 -1.04354151 0.00000000 0.00000000
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36 -2.17452252 2.08113421 0.03884984 0.00000000 0.00000000
37 -0.89693356 0.94048230 -0.03496429 0.00000000 0.00000000
38 4.80514823 -4.76942307 -0.08197845 0.00000000 0.00000000
39 -0.35774231 0.54528571 0.05242329 0.00000000 0.00000000
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42 -0.08189724 -0.03900412 1.57722079 0.00000000 0.00000000
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45 0.30139731 0.14149940 -5.94193523 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.09188911 -1.11345669
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48 -0.08141199 -0.10399603 1.03479282 0.00000000 0.00000000
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52 -0.04709802 0.04197397 -0.00257985 0.00000000 0.00000000
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58 -0.72503279 0.70884566 0.05309728 0.00000000 0.00000000
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63 -0.05446768 -0.02500139 1.04354216 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.08778511 -1.06372683
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66 0.00000000 0.00000000 0.00000000 0.08780230 -1.06393510
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68 -0.05446768 -0.02500139 1.04354216 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -1.06393510 -0.08780230
70 -0.12261018 -0.05625955 2.33536052 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.06074452 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05314065 0.00000000 0.00000000
3 0.00000000 0.00000000 0.30503169 0.00000000 0.00000000
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8 2.49756914 -5.57796597 0.00000000 -0.02237547 -0.11903358
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21 22 23 24 25
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57 0.00000000 0.00000000 0.41947078 -0.00431293 0.00000000
58 0.36096439 0.21607835 0.00000000 0.00000000 0.20180520
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60 0.00000000 -0.41351190 0.00000000 0.00000000 -0.43016196
61 0.00000000 0.00000000 -0.00337430 0.00003469 0.00000000
62 0.00000000 0.00000000 -0.00001552 -0.00150903 0.00000000
63 0.00001180 -0.00770465 0.00000000 0.00000000 0.01927150
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65 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00001180 -0.00770465 0.00000000 0.00000000 0.01927150
69 0.00000000 0.00000000 -0.00001585 -0.00154125 0.00000000
70 0.00000000 -0.01687873 0.00000000 0.00000000 0.04422272
61 62 63 64 65
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2 -2.27791614 2.29747658 -0.86548922 0.00000000 0.00000000
3 -6.50890525 6.90317870 -2.57568120 -0.00000000 0.00000000
4 -2.63754112 2.71222090 -1.05247120 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.08631105 0.94361552
6 0.00000000 0.00000000 0.00000000 0.94361552 -0.08631105
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8 0.00000000 0.00000000 0.00000000 -0.57778985 -6.31682107
9 0.00000000 0.00000000 0.00000000 -6.31682107 0.57778985
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12 0.00000000 0.00000000 0.00000000 0.46277638 -0.04232944
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16 0.00000000 0.00000000 0.00000000 0.00015894 0.00173765
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19 -0.37997425 0.43379566 -0.15047536 0.00000000 0.00000000
20 0.63615289 -0.67981770 0.26107371 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.32458759 3.54862887
27 0.00000000 0.00000000 0.00000000 1.58699508 -0.14515998
28 -0.57575546 0.06289003 1.44574424 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.14513421 1.58671332
32 0.00000000 0.00000000 0.00000000 3.54862887 -0.32458759
33 -0.57575546 0.06289003 1.44574424 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.58671332 -0.14513421
35 -1.28635446 0.13994373 3.23017793 0.00000000 0.00000000
36 9.90400676 10.38446100 3.90206073 0.00000000 0.00000000
37 -2.27793595 -2.29747630 -0.86543786 0.00000000 0.00000000
38 -6.50896474 -6.90318027 -2.57552737 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00015894 -0.00173761
52 -0.37693164 -0.42551601 -0.16680426 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00173761 0.00015894
54 -0.37997799 -0.43379576 -0.15046573 0.00000000 0.00000000
55 0.63615876 0.67981807 0.26105855 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00012819 0.00140142
58 0.63615876 0.67981807 0.26105855 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00140142 -0.00012819
60 0.63660822 0.68903438 0.24704346 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.32459382 3.54869692
62 0.00000000 0.00000000 0.00000000 1.58702551 -0.14516277
63 0.57575689 0.06285258 -1.44575039 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.14516277 1.58702551
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.14513700 1.58674375
67 0.00000000 0.00000000 0.00000000 3.54869692 -0.32459382
68 0.57575689 0.06285258 -1.44575039 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.58674375 -0.14513700
70 1.28635766 0.13986007 -3.23019168 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 0.47729132 53.85790966 -54.53362438
2 0.00000000 0.00000000 -0.07687592 -26.13006865 26.39113654
3 -0.00000000 0.00000000 -0.41432299 -31.69994005 32.24527625
4 0.00000000 0.00000000 -0.05193074 -15.18889995 15.24620449
5 0.20786526 -0.95044005 0.00000000 0.00000000 0.00000000
6 -0.95044005 -0.20786526 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.09943885 0.02984453 -0.03549789
8 -1.37399479 6.28243347 0.00000000 0.00000000 0.00000000
9 6.28243347 1.37399479 0.00000000 0.00000000 0.00000000
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11 0.10256632 -0.46897273 0.00000000 0.00000000 0.00000000
12 -0.46897273 -0.10256632 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.56563035 -0.00797118 -0.05691706
14 0.00000000 0.00000000 -0.01127112 3.49597398 -3.52759346
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00038063 0.00174039 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01127112 3.49597398 -3.52759346
18 0.00174039 0.00038063 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03968910 3.49763678 -3.52199793
20 0.00000000 0.00000000 0.03521872 3.24614132 -3.31049499
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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24 -0.00140809 -0.00030795 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.05934455 3.23966843 -3.32360174
26 0.76965603 -3.51916387 0.00000000 0.00000000 0.00000000
27 -1.57381793 -0.34420064 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.69543027 0.02549139 -0.02357459
29 0.34420064 -1.57381793 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.34426230 -1.57409983 0.00000000 0.00000000 0.00000000
32 -3.51916387 -0.76965603 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.69543027 0.02549139 -0.02357459
34 -1.57409983 -0.34426230 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.79580906 0.05733522 -0.05338789
36 0.00000000 0.00000000 -0.47728564 53.85793512 54.53359925
37 0.00000000 0.00000000 0.07687474 -26.13008096 -26.39112435
38 0.00000000 0.00000000 0.41431924 -31.69995510 -32.24526147
39 0.00000000 0.00000000 0.05192919 -15.18890707 -15.24619741
40 -0.20786143 0.95042254 0.00000000 0.00000000 0.00000000
41 0.95042254 0.20786143 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.09943640 -0.02984454 -0.03549787
43 1.37396913 -6.28231613 0.00000000 0.00000000 0.00000000
44 -6.28231613 -1.37396913 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.86731276 0.11267692 0.13206133
46 -0.10256444 0.46896413 0.00000000 0.00000000 0.00000000
47 0.46896413 0.10256444 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.56562918 0.00797115 -0.05691706
49 0.00000000 0.00000000 0.01127083 3.49597562 3.52759183
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00038064 0.00174043 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01127083 3.49597562 3.52759183
53 0.00174043 0.00038064 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03968887 3.49763842 3.52199630
55 0.00000000 0.00000000 -0.03521833 3.24614286 3.31049347
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00030796 -0.00140812 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.03521833 3.24614286 3.31049347
59 -0.00140812 -0.00030796 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.05934420 3.23966999 3.32360023
61 -0.76964161 3.51909795 0.00000000 0.00000000 0.00000000
62 1.57378844 0.34419419 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458
64 -0.34419419 1.57378844 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.34425585 1.57407035 0.00000000 0.00000000 0.00000000
67 3.51909795 0.76964161 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458
69 1.57407035 0.34425585 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.79579947 -0.05733524 -0.05338786
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50735830
2 -0.49266348
3 0.22839670
4 0.26192286
5 0.42779199
6 0.47005695
7 0.47005695
8 0.48666772
9 0.48666772
10 0.57325813
11 1.12260535
12 1.13283797
13 1.75318829
14 1.81271231
15 1.81271231
16 1.83871986
17 1.83871986
18 1.93863476
19 2.06789532
20 2.06789532
21 2.06826128
22 2.06826128
23 2.06829950
24 2.06829950
25 2.06882388
26 2.06882388
27 2.07030461
28 2.09710943
29 3.03642911
30 3.07948075
31 4.37254335
32 4.41842451
33 4.41842451
34 4.44409215
35 4.44409215
36 4.55782969
37 6.05524149
38 6.05524149
39 6.05524541
40 6.05524541
41 6.05525516
42 6.05525516
43 6.05525564
44 6.05525564
45 6.05527423
46 6.05527423
47 6.05527439
48 6.05527439
49 6.05535041
50 6.05556358
51 8.12098025
52 8.12098025
53 8.12119837
54 8.12119837
55 8.12121700
56 8.12121700
57 8.12130141
58 8.12142605
59 8.12142605
60 8.12725292
61 9.62545359
62 9.65428353
63 9.67589656
64 9.69436376
65 9.69436376
66 9.70697243
67 9.70697243
68 9.76148777
69 22.23718881
70 22.63207827
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03025214
2 0.06716746
3 0.35368786
4 0.36102930
5 0.49152614
6 0.53600910
7 0.53600910
8 0.55347260
9 0.55347260
10 0.64303415
11 1.21626922
12 1.22895709
13 1.82474506
14 1.88206766
15 1.88206766
16 1.90732521
17 1.90732521
18 2.00175740
19 2.11277709
20 2.11277709
21 2.11309525
22 2.11309525
23 2.11312997
24 2.11312997
25 2.11361614
26 2.11361614
27 2.11541627
28 2.14394958
29 3.11278864
30 3.15475511
31 4.42187226
32 4.46689994
33 4.46689994
34 4.49213527
35 4.49213527
36 4.60405822
37 6.08698375
38 6.08698375
39 6.08698401
40 6.08698401
41 6.08699628
42 6.08699628
43 6.08699645
44 6.08699645
45 6.08701724
46 6.08701724
47 6.08701741
48 6.08701741
49 6.08709415
50 6.08729636
51 8.16519078
52 8.16519078
53 8.16540255
54 8.16540255
55 8.16542034
56 8.16542034
57 8.16552348
58 8.16562333
59 8.16562333
60 8.17139728
61 9.68589821
62 9.71607627
63 9.72102768
64 9.73753871
65 9.73753871
66 9.75000748
67 9.75000748
68 9.80395211
69 22.24919366
70 22.64417163
Total CPU time for UHF = 1.192 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.643 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 | 0.739645 | 20.126757 |
| 2 | 0.747615 | 20.343630 |
| 3 | 0.790484 | 21.510162 |
| 4 | 0.798211 | 21.720418 |
| 5 | 0.943045 | 25.661556 |
| 6 | 0.962631 | 26.194537 |
| 7 | 0.974516 | 26.517942 |
| 8 | 0.974516 | 26.517942 |
| 9 | 0.978400 | 26.623617 |
| 10 | 0.978400 | 26.623617 |
| 11 | 1.042589 | 28.370281 |
| 12 | 1.042589 | 28.370281 |
| 13 | 1.045257 | 28.442889 |
| 14 | 1.045257 | 28.442889 |
| 15 | 1.108530 | 30.164627 |
| 16 | 1.115994 | 30.367736 |
| 17 | 1.625962 | 44.244690 |
| 18 | 1.627850 | 44.296066 |
| 19 | 1.704761 | 46.388896 |
| 20 | 1.706547 | 46.437503 |
-------------------------------------------------------------
*** 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| -13.805922 0.823203| 0.023889 -0.709707| 0.964556 0.983640| -13.782880 0.125106|
| 2| -13.406056 1.827720| 0.009640 -0.828691| 0.964302 0.980685| -13.396760 1.015034|
| 3| 6.214991 9.624337| -0.167859 -1.065234| 0.993546 0.967379| 6.048215 8.593852|
| 4| 7.127284 9.824108| -0.135021 -0.913269| 0.994951 0.971585| 6.992945 8.936789|
| 5| 11.640813 13.375108| -0.257454 -0.528589| 0.991451 0.979951| 11.385560 12.857116|
| 6| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332|
| 7| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332|
| 8| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239|
| 9| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239|
| 10| 15.599148 17.497850| -0.365545 -0.714768| 0.987795 0.965561| 15.238065 16.807698|
| 11| 30.547647 33.096371| -0.508940 -0.248650| 0.800189 0.558093| 30.140399 32.957602|
| 12| 30.826091 33.441626| -0.590300 -0.569454| 0.804613 0.461998| 30.351128 33.178539|
| 13| 47.706683 49.653842| -0.666545 -0.795729| 0.919560 0.898378| 47.093755 48.938977|
| 14| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265|
| 15| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265|
| 16| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353|
| 17| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353|
| 18| 52.752939 54.470593| -0.938243 -1.175075| 0.719505 0.826176| 52.077868 53.499775|
| 19| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055|
| 20| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055|
| 21| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831|
| 22| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831|
| 23| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583|
| 24| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583|
| 25| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250|
| 26| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250|
| 27| 56.335858 57.563409| -0.599133 -0.669533| 0.801400 0.916497| 55.855713 56.949783|
| 28| 57.065254 58.339840| -0.576502 -0.903693| 0.673677 0.819813| 56.676878 57.598981|
| 29| 82.625445 84.703293| -0.379647 -1.148202| 0.282445 0.118103| 82.518215 84.567687|
| 30| 83.796939 85.845259| 0.756881 0.360384| 0.481662 0.587393| 84.161500 86.056946|
| 31| 118.982965 120.325273| -0.547353 -0.531245| 0.806840 0.844515| 118.541339 119.876628|
| 32| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816|
| 33| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816|
| 34| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208|
| 35| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208|
| 36| 124.024863 125.282805| -0.817538 -0.879085| 0.852169 0.908308| 123.328182 124.484325|
| 37| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196|
| 38| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196|
| 39| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139|
| 40| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139|
| 41| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478|
| 42| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478|
| 43| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482|
| 44| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482|
| 45| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374|
| 46| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374|
| 47| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379|
| 48| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379|
| 49| 164.774478 165.638269| -0.761848 -0.800356| 0.959765 0.957620| 164.043282 164.871832|
| 50| 164.780278 165.643771| -0.763029 -0.801145| 0.958701 0.957173| 164.048762 164.876936|
| 51| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264|
| 52| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264|
| 53| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499|
| 54| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499|
| 55| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993|
| 56| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993|
| 57| 220.991868 222.195211| -2.211687 -2.317130| 0.834216 0.842524| 219.146843 220.242974|
| 58| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190|
| 59| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190|
| 60| 221.153817 222.355046| -2.240248 -2.337090| 0.858058 0.850163| 219.231554 220.368137|
| 61| 261.921933 263.566715| -2.759664 -2.899797| 0.802426 0.563927| 259.707507 261.931442|
| 62| 262.706436 264.387902| -2.709486 -2.904329| 0.745647 0.834585| 260.686116 261.963993|
| 63| 263.294556 264.522637| -1.696379 -1.855666| 0.924539 0.908217| 261.726188 262.837290|
| 64| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846|
| 65| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846|
| 66| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734|
| 67| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734|
| 68| 265.623612 266.779125| -1.794223 -1.867019| 0.912198 0.913980| 263.986924 265.072707|
| 69| 605.104729 605.431397| -0.837919 -0.840930| 0.973000 0.972789| 604.289433 604.613350|
| 70| 615.850218 616.179295| -1.355562 -1.364594| 0.923727 0.922253| 614.598049 614.920795|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.125106 eV
UG0W0 HOMO-LUMO gap : 0.125106 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028003 au
RPA@UG0W0 correlation energy: -0.028320 au
GM@UG0W0 total energy : -1.053882 au
GM@UG0W0 correlation energy: -0.054198 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023400 | 0.636739 |
| 2 | 0.023957 | 0.651912 |
| 3 | 0.356021 | 9.687818 |
| 4 | 0.356256 | 9.694230 |
| 5 | 0.458603 | 12.479233 |
| 6 | 0.459644 | 12.507556 |
| 7 | 0.578029 | 15.728976 |
| 8 | 0.583001 | 15.864261 |
| 9 | 0.597818 | 16.267444 |
| 10 | 0.597818 | 16.267444 |
| 11 | 0.598602 | 16.288795 |
| 12 | 0.598602 | 16.288795 |
| 13 | 0.699046 | 19.022006 |
| 14 | 0.699072 | 19.022720 |
| 15 | 0.870114 | 23.677021 |
| 16 | 0.870114 | 23.677021 |
| 17 | 0.871044 | 23.702306 |
| 18 | 0.871044 | 23.702306 |
| 19 | 0.884558 | 24.070060 |
| 20 | 0.891475 | 24.258271 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.636739 eV f = 0.0000 <S**2> = 0.0032
-------------------------------------------------------------
1A -> 2B = 0.616306
1A -> 4B = 0.261235
2A -> 1B = -0.672291
2A -> 3B = 0.302913
-------------------------------------------------------------
Excitation n. 2: 0.651912 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = 0.641966
1A -> 3B = -0.293221
2A -> 2B = -0.648304
2A -> 4B = -0.270572
-------------------------------------------------------------
Excitation n. 3: 9.687818 eV f = 0.0000 <S**2> = 0.2597
-------------------------------------------------------------
1A -> 1B = 0.746723
1A -> 3B = 0.133491
2A -> 2B = 0.633242
2A -> 4B = 0.105314
-------------------------------------------------------------
Excitation n. 4: 9.694230 eV f = 0.0000 <S**2> = 0.2781
-------------------------------------------------------------
1A -> 2B = -0.642825
1A -> 4B = -0.136317
2A -> 1B = -0.725087
2A -> 3B = -0.177410
-------------------------------------------------------------
Excitation n. 5: 12.479233 eV f = 0.0000 <S**2> = 0.9703
-------------------------------------------------------------
1A -> 1B = -0.157355
1A -> 3B = -0.626720
1A -> 5B = 0.122985
2A -> 2B = 0.408216
2A -> 4B = -0.618555
-------------------------------------------------------------
Excitation n. 6: 12.507556 eV f = 0.0000 <S**2> = 0.9379
-------------------------------------------------------------
1A -> 2B = -0.442730
1A -> 4B = 0.559621
2A -> 1B = 0.132109
2A -> 3B = 0.664014
2A -> 5B = -0.121186
-------------------------------------------------------------
Excitation n. 7: 15.728976 eV f = 0.0000 <S**2> = 0.9083
-------------------------------------------------------------
1A -> 4B = -0.392741
1A -> 10B = 0.430493
2A -> 3B = 0.399222
2A -> 5B = 0.697760
-------------------------------------------------------------
Excitation n. 8: 15.864261 eV f = 0.0000 <S**2> = 0.8968
-------------------------------------------------------------
1A -> 3B = 0.445250
1A -> 5B = 0.660142
2A -> 4B = -0.380777
2A -> 10B = 0.452696
-------------------------------------------------------------
Excitation n. 9: 16.267444 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.613771
1A -> 9B = 0.255324
2A -> 6B = 0.728538
2A -> 7B = 0.148021
-------------------------------------------------------------
Excitation n. 10: 16.267444 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.255324
1A -> 9B = -0.613771
2A -> 6B = -0.148021
2A -> 7B = 0.728538
-------------------------------------------------------------
Excitation n. 11: 16.288795 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.703019
2A -> 8B = 0.550682
2A -> 9B = -0.440355
-------------------------------------------------------------
Excitation n. 12: 16.288795 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.703019
2A -> 8B = -0.440355
2A -> 9B = -0.550682
-------------------------------------------------------------
Excitation n. 13: 19.022006 eV f = 0.0000 <S**2> = 0.8916
-------------------------------------------------------------
1A -> 4B = 0.658352
1A -> 10B = 0.229267
2A -> 3B = -0.503441
2A -> 5B = 0.505268
-------------------------------------------------------------
Excitation n. 14: 19.022720 eV f = 0.0000 <S**2> = 0.8936
-------------------------------------------------------------
1A -> 3B = -0.531663
1A -> 5B = 0.514022
2A -> 4B = 0.612737
2A -> 10B = 0.269335
-------------------------------------------------------------
Excitation n. 15: 23.677021 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.691912
1A -> 7B = 0.146143
2A -> 8B = 0.654822
2A -> 9B = -0.266497
-------------------------------------------------------------
Excitation n. 16: 23.677021 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.146143
1A -> 7B = -0.691912
2A -> 8B = -0.266497
2A -> 9B = -0.654822
-------------------------------------------------------------
Excitation n. 17: 23.702306 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.432972
1A -> 9B = 0.606322
2A -> 7B = 0.666705
-------------------------------------------------------------
Excitation n. 18: 23.702306 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.606322
1A -> 9B = -0.432972
2A -> 6B = 0.666705
-------------------------------------------------------------
Excitation n. 19: 24.070060 eV f = 0.0000 <S**2> = 0.9951
-------------------------------------------------------------
1A -> 3B = -0.102758
1A -> 5B = -0.521178
2A -> 10B = 0.843797
-------------------------------------------------------------
Excitation n. 20: 24.258271 eV f = 0.0000 <S**2> = 0.9944
-------------------------------------------------------------
1A -> 10B = -0.866720
2A -> 3B = 0.105778
2A -> 5B = 0.481208
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 = -0.9996834672
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.465 seconds
Total CPU time for QuAcK = 17.249 seconds
Reference in New Issue Copy Permalink