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sfBSE/output/H2/SF-BSE/h2_sf_bse_39.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.525232 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 4.5353427011
------------------
Nuclear repulsion energy = 0.2204905044
------------------
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 = 1.160 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9838660119 | -0.6371577472 | 1.000000 |
| 2 | -0.9949289828 | -0.6343909709 | 0.021719 |
| 3 | -0.9962491720 | -0.6329386788 | 0.008267 |
| 4 | -0.9964199529 | -0.6323568627 | 0.003122 |
| 5 | -0.9964429024 | -0.6321317795 | 0.001176 |
| 6 | -0.9964460443 | -0.6320449007 | 0.000443 |
| 7 | -0.9964464791 | -0.6320113163 | 0.000167 |
| 8 | -0.9964465397 | -0.6319983190 | 0.000063 |
| 9 | -0.9964465482 | -0.6319932862 | 0.000024 |
| 10 | -0.9964465494 | -0.6319913369 | 0.000009 |
| 11 | -0.9964465496 | -0.6319905819 | 0.000003 |
| 12 | -0.9964465496 | -0.6319902894 | 0.000001 |
| 13 | -0.9964465496 | -0.6319901762 | 0.000001 |
| 14 | -0.9964465496 | -0.6319901323 | 0.000000 |
| 15 | -0.9964465496 | -0.6319901153 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4325959056 au
One-electron a energy: -1.4325959056 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0195711932 au
Kinetic a energy: 1.0195711932 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4521670988 au
Potential a energy: -2.4521670988 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2156588516 au
Two-electron aa energy: 0.2156588516 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8476489669 au
Hartree aa energy: 0.8476489669 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6319901153 au
Exchange a energy: -0.6319901153 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2169370540 au
Nuclear repulsion: 0.2204905044 au
UHF energy: -0.9964465496 au
-------------------------------------------------
UHF HOMO a energy: -12.766242 eV
UHF LUMO a energy: 6.651040 eV
UHF HOMOa-LUMOa gap: 19.417282 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.582729 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 0.69254179 -0.74491878 -0.05371602 0.07237276 0.13063075
2 -0.00469611 0.00270092 -0.17924199 0.18432179 0.00299947
3 -0.00437143 0.00073343 1.89089417 -1.91140892 0.03258858
4 -0.02288457 -0.02122677 -1.28510672 1.79860624 -0.06041355
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00018354 -0.00011822 0.04615740 0.00119396 -0.39097289
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00237008 0.00256936 -0.17067135 -0.01383654 1.40181132
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00374946 0.00400212 0.12539237 0.00720434 -0.87464536
14 0.00052680 -0.00050602 -0.01679751 0.01730067 0.00102192
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052680 -0.00050602 -0.01679751 0.01730067 0.00102192
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00037477 -0.00051050 -0.01840774 0.01477207 -0.00161615
20 -0.00034027 -0.00091552 -0.20295866 0.19424943 -0.00485805
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00034027 -0.00091552 -0.20295866 0.19424943 -0.00485805
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00121090 0.00006531 -0.18999693 0.20826129 -0.00472921
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00031961 -0.00025195 0.03034666 0.00146636 -0.25492826
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 -0.00031961 -0.00025195 0.03034666 0.00146636 -0.25492826
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00054634 -0.00049695 0.06757065 0.00345096 -0.56749930
36 0.69254147 0.74491922 -0.05371598 -0.07237286 0.13063070
37 -0.00469609 -0.00270091 -0.17924163 -0.18432216 0.00299958
38 -0.00437146 -0.00073337 1.89089037 1.91141280 0.03258770
39 -0.02288464 0.02122661 -1.28510313 -1.79860885 -0.06041282
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00018356 -0.00011817 -0.04615739 0.00119400 0.39097280
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00237016 0.00256920 0.17067131 -0.01383668 -1.40181101
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00374935 0.00400227 -0.12539234 0.00720437 0.87464512
49 0.00052680 0.00050602 -0.01679747 -0.01730070 0.00102193
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052680 0.00050602 -0.01679747 -0.01730070 0.00102193
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00037477 0.00051050 -0.01840771 -0.01477211 -0.00161614
55 -0.00034026 0.00091552 -0.20295827 -0.19424985 -0.00485795
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00034026 0.00091552 -0.20295827 -0.19424985 -0.00485795
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00121091 -0.00006531 -0.18999652 -0.20826168 -0.00472911
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00031963 -0.00025192 -0.03034665 0.00146639 0.25492821
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 0.00031963 -0.00025192 -0.03034665 0.00146639 0.25492821
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00054637 -0.00049688 -0.06757063 0.00345102 0.56749917
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21783910
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09342922
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.79478411
4 0.00000000 0.00000000 0.00000000 0.00000000 0.76995339
5 0.51321119 -0.00894071 0.47691102 0.18298965 0.00000000
6 0.00894071 0.51321119 0.18298965 -0.47691102 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.59009285
8 -1.85388927 0.03229682 -1.71984568 -0.65990081 0.00000000
9 -0.03229682 -1.85388927 -0.65990081 1.71984568 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.13676099
11 1.02681541 -0.01788827 1.01415330 0.38912828 0.00000000
12 0.01788827 1.02681541 0.38912828 -1.01415330 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.38681420
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00436749
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00250634 0.00004366 0.00269348 0.00103348 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00436749
18 -0.00004366 -0.00250634 0.00103348 -0.00269348 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01070239
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09268531
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01318108 -0.00022963 -0.01408523 -0.00540447 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09268531
24 0.00022963 0.01318108 -0.00540447 0.01408523 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04152689
26 0.74747855 -0.01302191 0.69283678 0.26583987 0.00000000
27 0.00582357 0.33428257 0.11888720 -0.30984603 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37869111
29 0.33428257 -0.00582357 0.30984603 0.11888720 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.33542766 -0.00584352 0.30865485 0.11843015 0.00000000
32 0.01302191 0.74747855 0.26583987 -0.69283678 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37869111
34 0.00584352 0.33542766 0.11843015 -0.30865485 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84789817
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21783896
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09342913
38 0.00000000 0.00000000 0.00000000 0.00000000 0.79478363
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.76995332
40 0.51321084 -0.00894070 -0.47691139 -0.18298980 0.00000000
41 0.00894070 0.51321084 -0.18298980 0.47691139 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.59009294
43 -1.85388801 0.03229679 1.71984703 0.65990133 0.00000000
44 -0.03229679 -1.85388801 0.65990133 -1.71984703 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.13676132
46 1.02681464 -0.01788825 -1.01415402 -0.38912855 0.00000000
47 0.01788825 1.02681464 -0.38912855 1.01415402 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.38681436
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00436749
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00250634 -0.00004366 0.00269348 0.00103348 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00436749
53 0.00004366 0.00250634 0.00103348 -0.00269348 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01070239
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09268524
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01318109 0.00022963 -0.01408521 -0.00540446 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09268524
59 -0.00022963 -0.01318109 -0.00540446 0.01408521 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04152685
61 0.74747805 -0.01302190 -0.69283732 -0.26584008 0.00000000
62 0.00582357 0.33428234 -0.11888730 0.30984627 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37869117
64 0.33428234 -0.00582357 -0.30984627 -0.11888730 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.33542744 -0.00584352 -0.30865509 -0.11843025 0.00000000
67 0.01302190 0.74747805 -0.26584008 0.69283732 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37869117
69 0.00584352 0.33542744 -0.11843025 0.30865509 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84789830
11 12 13 14 15
1 -1.98431136 2.03947487 0.00000000 0.00000000 0.00000000
2 -0.88923267 0.99435551 0.00000000 0.00000000 0.00000000
3 4.57442108 -4.95950915 0.00000000 0.00000000 0.00000000
4 -0.39600892 0.65437651 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 1.49474084 -0.15532174 1.58411260
6 0.00000000 0.00000000 -0.15532174 -1.49474084 -0.01252078
7 -0.14274819 -0.15642134 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -5.67405436 0.58960321 -6.01460303
9 0.00000000 0.00000000 0.58960321 5.67405436 0.04753925
10 0.51656410 0.57389609 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 1.02794609 -0.10681609 1.19338205
12 0.00000000 0.00000000 -0.10681609 -1.02794609 -0.00943246
13 -0.17528485 -0.20164221 0.00000000 0.00000000 0.00000000
14 -0.03628140 0.04625170 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.02468302 0.00256487 0.02538183
17 -0.03628140 0.04625170 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00256487 0.02468302 -0.00020062
19 -0.04903809 0.03263420 0.00000000 0.00000000 0.00000000
20 -0.67654614 0.68396909 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.16312862 -0.01695105 -0.17514417
23 -0.67654614 0.68396909 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.01695105 -0.16312862 0.00138433
25 -0.59593533 0.78111191 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 2.21027414 -0.22967435 2.33979862
27 0.00000000 0.00000000 -0.10271349 -0.98846465 -0.00827064
28 -0.09523891 -0.10210201 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 0.98846465 -0.10271349 1.04638975
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.99227731 -0.10310967 1.04314840
32 0.00000000 0.00000000 -0.22967435 -2.21027414 -0.01849370
33 -0.09523891 -0.10210201 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 -0.10310967 -0.99227731 -0.00824502
35 -0.20920443 -0.22589833 0.00000000 0.00000000 0.00000000
36 -1.98431042 -2.03947578 0.00000000 0.00000000 0.00000000
37 -0.88923221 -0.99435591 0.00000000 0.00000000 0.00000000
38 4.57441887 4.95951128 0.00000000 0.00000000 0.00000000
39 -0.39600867 -0.65437669 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 1.49473906 -0.15532155 -1.58411422
41 0.00000000 0.00000000 -0.15532155 -1.49473906 0.01252079
42 0.14274831 -0.15642124 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -5.67404759 0.58960250 6.01460916
44 0.00000000 0.00000000 0.58960250 5.67404759 -0.04753930
45 -0.51656450 0.57389574 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 1.02794471 -0.10681595 -1.19338314
47 0.00000000 0.00000000 -0.10681595 -1.02794471 0.00943247
48 0.17528506 -0.20164209 0.00000000 0.00000000 0.00000000
49 -0.03628138 -0.04625172 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.02468304 -0.00256487 0.02538179
52 -0.03628138 -0.04625172 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.00256487 -0.02468304 -0.00020062
54 -0.04903808 -0.03263423 0.00000000 0.00000000 0.00000000
55 -0.67654584 -0.68396942 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.16312871 0.01695106 -0.17514388
58 -0.67654584 -0.68396942 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.01695106 0.16312871 0.00138433
60 -0.59593499 -0.78111218 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 2.21027151 -0.22967407 -2.33980102
62 0.00000000 0.00000000 -0.10271337 -0.98846347 0.00827064
63 0.09523899 -0.10210195 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.98846347 -0.10271337 -1.04639083
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.99227614 -0.10310955 -1.04314947
67 0.00000000 0.00000000 -0.22967407 -2.21027151 0.01849372
68 0.09523899 -0.10210195 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -0.10310955 -0.99227614 0.00824502
70 0.20920459 -0.22589818 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.10544409 0.11874563 0.25153277 0.00000000
2 0.00000000 -0.09684729 0.07470645 0.13312816 0.00000000
3 0.00000000 0.29402902 -0.49668708 -0.55723196 0.00000000
4 0.00000000 -0.36323872 0.06160208 0.09258059 0.00000000
5 0.01252078 0.00000000 0.00000000 0.00000000 0.38235663
6 1.58411260 0.00000000 0.00000000 0.00000000 -0.01007010
7 0.00000000 -1.56730507 1.46514237 -0.63232672 0.00000000
8 -0.04753925 0.00000000 0.00000000 0.00000000 -1.46441508
9 -6.01460303 0.00000000 0.00000000 0.00000000 0.03856822
10 0.00000000 5.96893565 -5.59701844 2.36360299 0.00000000
11 0.00943246 0.00000000 0.00000000 0.00000000 0.31560735
12 1.19338205 0.00000000 0.00000000 0.00000000 -0.00831213
13 0.00000000 -1.40474297 1.01102340 -0.46825033 0.00000000
14 0.00000000 0.01432873 0.01587583 0.05824143 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00020062 0.00000000 0.00000000 0.00000000 0.10378988
17 0.00000000 0.01432873 0.01587583 0.05824143 0.00000000
18 0.02538183 0.00000000 0.00000000 0.00000000 -0.00273351
19 0.00000000 -0.02777686 -0.01851434 -0.10279686 0.00000000
20 0.00000000 -0.10353122 -0.00628006 -0.31886387 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00138433 0.00000000 0.00000000 0.00000000 -0.74097556
23 0.00000000 -0.10353122 -0.00628006 -0.31886387 0.00000000
24 -0.17514417 0.00000000 0.00000000 0.00000000 0.01951503
25 0.00000000 0.24248448 0.27899030 0.77389574 0.00000000
26 0.01849370 0.00000000 0.00000000 0.00000000 0.56293179
27 1.04638975 0.00000000 0.00000000 0.00000000 -0.00663035
28 0.00000000 -1.02403339 0.96906412 -0.42822728 0.00000000
29 0.00827064 0.00000000 0.00000000 0.00000000 0.25175075
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00824502 0.00000000 0.00000000 0.00000000 0.24881438
32 2.33979862 0.00000000 0.00000000 0.00000000 -0.01482590
33 0.00000000 -1.02403339 0.96906412 -0.42822728 0.00000000
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53 -0.02102283 -0.00780164 0.00000000 0.00000000 0.00000000
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59 0.02015350 0.00747903 0.00000000 0.00000000 0.00000000
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69 -1.54262649 -0.57247358 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.89504780 0.16351726 -0.03627333
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49508014 -0.55142824 -0.03494104 0.05299679 0.00000000
2 -0.00782207 -0.02499593 -0.26562397 -0.27037399 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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68 0.00000000 0.00000000 -1.72008793 0.08527383 -0.03334548
69 -1.49955163 -0.65524998 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.86837953 0.16355982 -0.03617173
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.53212743
2 -0.46915076
3 0.24442120
4 0.25824379
5 0.41323053
6 0.43264536
7 0.43264536
8 0.52863168
9 0.52863168
10 0.73576782
11 1.08108411
12 1.17345670
13 1.79029100
14 1.79029100
15 1.84738898
16 1.84738898
17 1.85726661
18 1.93760003
19 1.96480214
20 2.02937622
21 2.02937622
22 2.06288086
23 2.06288086
24 2.07404216
25 2.07404216
26 2.15418259
27 2.15418259
28 2.53620287
29 3.08896010
30 3.09239188
31 4.41967746
32 4.41967746
33 4.46035543
34 4.46035543
35 4.47714486
36 4.59629457
37 6.05521600
38 6.05521600
39 6.05556242
40 6.05578033
41 6.05578033
42 6.05639865
43 6.05639865
44 6.05640098
45 6.05640098
46 6.05642299
47 6.05642299
48 6.06185478
49 6.06185478
50 6.10236504
51 8.04471277
52 8.08851897
53 8.08851897
54 8.11943690
55 8.11943690
56 8.12672480
57 8.12672480
58 8.17113919
59 8.17113919
60 8.41682008
61 9.65084692
62 9.65858872
63 9.69653644
64 9.69653644
65 9.70009713
66 9.71770748
67 9.71770748
68 9.82213164
69 22.45260141
70 22.73832064
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02141491
2 0.09015747
3 0.34567718
4 0.36670702
5 0.49886268
6 0.49886268
7 0.50205916
8 0.59660690
9 0.59660690
10 0.79978366
11 1.18504944
12 1.26307085
13 1.86122536
14 1.86122536
15 1.91439517
16 1.91439517
17 1.92473489
18 2.00395077
19 2.01353342
20 2.07582188
21 2.07582188
22 2.10809261
23 2.10809261
24 2.11914799
25 2.11914799
26 2.19979745
27 2.19979745
28 2.58113566
29 3.16292539
30 3.16839956
31 4.46870679
32 4.46870679
33 4.50870829
34 4.50870829
35 4.52401112
36 4.64387649
37 6.08737151
38 6.08737151
39 6.08779408
40 6.08783845
41 6.08783845
42 6.08842194
43 6.08842194
44 6.08843819
45 6.08843819
46 6.08846111
47 6.08846111
48 6.09380857
49 6.09380857
50 6.13415151
51 8.09006950
52 8.13353465
53 8.13353465
54 8.16416755
55 8.16416755
56 8.17138684
57 8.17138684
58 8.21547328
59 8.21547328
60 8.45957674
61 9.70581230
62 9.72083035
63 9.74022696
64 9.74022696
65 9.75135377
66 9.76114828
67 9.76114828
68 9.86479635
69 22.46489634
70 22.75065185
Total CPU time for UHF = 1.235 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.792 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 | 0.731241 | 19.898092 |
| 2 | 0.742600 | 20.207180 |
| 3 | 0.808741 | 22.006962 |
| 4 | 0.814445 | 22.162178 |
| 5 | 0.915668 | 24.916582 |
| 6 | 0.923740 | 25.136239 |
| 7 | 0.923740 | 25.136239 |
| 8 | 0.978830 | 26.635312 |
| 9 | 0.978830 | 26.635312 |
| 10 | 0.986945 | 26.856150 |
| 11 | 1.056727 | 28.755013 |
| 12 | 1.056727 | 28.755013 |
| 13 | 1.094276 | 29.776762 |
| 14 | 1.094276 | 29.776762 |
| 15 | 1.243730 | 33.843609 |
| 16 | 1.296132 | 35.269558 |
| 17 | 1.586229 | 43.163478 |
| 18 | 1.627254 | 44.279836 |
| 19 | 1.706654 | 46.440421 |
| 20 | 1.748979 | 47.592138 |
-------------------------------------------------------------
*** 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| -14.479925 0.582729| 0.086909 -0.819214| 0.962358 0.981080| -14.396287 -0.220985|
| 2| -12.766242 2.453310| 0.006940 -0.807148| 0.964450 0.981069| -12.759549 1.661442|
| 3| 6.651040 9.406355| -0.157440 -0.869880| 0.994118 0.973388| 6.494525 8.559624|
| 4| 7.027171 9.978606| -0.135850 -1.039299| 0.994870 0.968001| 6.892018 8.972564|
| 5| 11.244575 13.574745| -0.391047 -0.577981| 0.987016 0.979295| 10.858606 13.008731|
| 6| 11.772880 13.574745| -0.301842 -0.577981| 0.990092 0.979295| 11.474029 13.008731|
| 7| 11.772880 13.661726| -0.301842 -0.785189| 0.990092 0.971917| 11.474029 12.898587|
| 8| 14.384801 16.234501| -0.339806 -0.647812| 0.988955 0.974072| 14.048748 15.603484|
| 9| 14.384801 16.234501| -0.339806 -0.647812| 0.988955 0.974072| 14.048748 15.603484|
| 10| 20.021262 21.763222| -0.461432 -0.891938| 0.982844 0.873870| 19.567747 20.983783|
| 11| 29.417797 32.246838| 0.281111 2.794422| 0.231064 0.052904| 29.482751 32.394675|
| 12| 31.931383 34.369909| -0.503163 -0.254038| 0.582645 0.292653| 31.638218 34.295563|
| 13| 48.716300 50.646522| -0.810202 -0.975057| 0.901675 0.879136| 47.985761 49.789314|
| 14| 48.716300 50.646522| -0.810202 -0.975057| 0.901675 0.879136| 47.985761 49.789314|
| 15| 50.270015 52.093346| -0.797159 -0.964208| 0.892102 0.870037| 49.558867 51.254449|
| 16| 50.270015 52.093346| -0.797159 -0.964208| 0.892102 0.870037| 49.558867 51.254449|
| 17| 50.538799 52.374704| -0.904802 -1.003455| 0.859954 0.653414| 49.760711 51.719032|
| 18| 52.724782 54.530278| -0.878942 -0.601100| 0.852017 0.579831| 51.975908 54.181741|
| 19| 53.464990 54.791035| -0.686693 -0.929335| 0.627763 0.689383| 53.033909 54.150367|
| 20| 55.222140 56.485991| -0.435899 -0.524920| 0.907870 0.905004| 54.826400 56.010936|
| 21| 55.222140 56.485991| -0.435899 -0.524920| 0.907870 0.905004| 54.826400 56.010936|
| 22| 56.133847 57.364122| -0.569597 -0.669565| 0.953735 0.948793| 55.590602 56.728843|
| 23| 56.133847 57.364122| -0.569597 -0.669565| 0.953735 0.948793| 55.590602 56.728843|
| 24| 56.437562 57.664954| -0.572983 -0.673227| 0.952480 0.947371| 55.891806 57.027158|
| 25| 56.437562 57.664954| -0.572983 -0.673227| 0.952480 0.947371| 55.891806 57.027158|
| 26| 58.618294 59.859538| -0.691046 -0.850521| 0.729213 0.893524| 58.114374 59.099577|
| 27| 58.618294 59.859538| -0.691046 -0.850521| 0.729213 0.893524| 58.114374 59.099577|
| 28| 69.013595 70.236279| -1.415832 -1.855173| 0.816985 0.373591| 67.856882 69.543203|
| 29| 84.054886 86.067584| -0.588576 -1.057717| 0.328137 0.163711| 83.861752 85.894424|
| 30| 84.148269 86.216543| 0.120555 -0.545660| 0.249125 0.532922| 84.178302 85.925749|
| 31| 120.265549 121.599705| -0.571432 -0.651598| 0.816647 0.827553| 119.798892 121.060473|
| 32| 120.265549 121.599705| -0.571432 -0.651598| 0.816647 0.827553| 119.798892 121.060473|
| 33| 121.372453 122.688202| -0.663593 -0.737717| 0.761663 0.808232| 120.867019 122.091955|
| 34| 121.372453 122.688202| -0.663593 -0.737717| 0.761663 0.808232| 120.867019 122.091955|
| 35| 121.829317 123.104613| -0.128025 -0.491214| 0.525367 0.417678| 121.762057 122.899444|
| 36| 125.071546 126.366316| -0.677941 -0.734122| 0.913724 0.900650| 124.452095 125.705129|
| 37| 164.770820 165.645816| -0.737809 -0.809935| 0.890437 0.886330| 164.113847 164.927946|
| 38| 164.770820 165.645816| -0.737809 -0.809935| 0.890437 0.886330| 164.113847 164.927946|
| 39| 164.780247 165.657315| -0.708470 -0.742790| 0.956261 0.954804| 164.102764 164.948096|
| 40| 164.786176 165.658522| -0.775782 -0.814664| 0.959417 0.957212| 164.041878 164.878716|
| 41| 164.786176 165.658522| -0.775782 -0.814664| 0.959417 0.957212| 164.041878 164.878716|
| 42| 164.803002 165.674400| -0.775908 -0.815477| 0.959986 0.957156| 164.058141 164.893861|
| 43| 164.803002 165.674400| -0.775908 -0.815477| 0.959986 0.957156| 164.058141 164.893861|
| 44| 164.803065 165.674842| -0.776669 -0.815166| 0.959352 0.957803| 164.057967 164.894074|
| 45| 164.803065 165.674842| -0.776669 -0.815166| 0.959352 0.957803| 164.057967 164.894074|
| 46| 164.803664 165.675465| -0.775866 -0.815120| 0.959982 0.957799| 164.058846 164.894745|
| 47| 164.803664 165.675465| -0.775866 -0.815120| 0.959982 0.957799| 164.058846 164.894745|
| 48| 164.951470 165.820977| -0.760426 -0.796948| 0.955261 0.953055| 164.225065 165.061442|
| 49| 164.951470 165.820977| -0.760426 -0.796948| 0.955261 0.953055| 164.225065 165.061442|
| 50| 166.053811 166.918765| -0.811239 -0.835040| 0.920292 0.944258| 165.307235 166.130271|
| 51| 218.907785 220.142004| -1.758123 -1.833422| 0.881908 0.881968| 217.357282 218.524985|
| 52| 220.099812 221.324751| -2.025421 -2.126087| 0.791311 0.847601| 218.497074 219.522678|
| 53| 220.099812 221.324751| -2.025421 -2.126087| 0.791311 0.847601| 218.497074 219.522678|
| 54| 220.941132 222.158315| -2.201633 -2.297595| 0.868666 0.861808| 219.028647 220.178228|
| 55| 220.941132 222.158315| -2.201633 -2.297595| 0.868666 0.861808| 219.028647 220.178228|
| 56| 221.139446 222.354762| -2.228164 -2.325491| 0.865449 0.858317| 219.211083 220.358753|
| 57| 221.139446 222.354762| -2.228164 -2.325491| 0.865449 0.858317| 219.211083 220.358753|
| 58| 222.348023 223.554415| -2.308559 -2.406914| 0.842804 0.826701| 220.402360 221.564617|
| 59| 222.348023 223.554415| -2.308559 -2.406914| 0.842804 0.826701| 220.402360 221.564617|
| 60| 229.033340 230.196808| -4.657964 -6.186100| 0.223262 0.116679| 227.993396 229.475023|
| 61| 262.612921 264.108605| -2.344413 -2.219306| 0.874192 0.881379| 260.563455 262.152556|
| 62| 262.823586 264.517267| -2.708097 -2.921521| 0.711952 0.716263| 260.895550 262.424690|
| 63| 263.856196 265.045076| -1.680951 -1.746659| 0.912062 0.915080| 262.323065 263.446744|
| 64| 263.856196 265.045076| -1.680951 -1.746659| 0.912062 0.915080| 262.323065 263.446744|
| 65| 263.953087 265.347852| -2.124019 -2.549246| 0.690285 0.485603| 262.486909 264.109930|
| 66| 264.432289 265.614374| -1.725339 -1.770929| 0.868099 0.827776| 262.934524 264.148441|
| 67| 264.432289 265.614374| -1.725339 -1.770929| 0.868099 0.827776| 262.934524 264.148441|
| 68| 267.273816 268.434782| -1.845401 -1.923375| 0.914462 0.909151| 265.586266 266.686143|
| 69| 610.966404 611.300966| -0.907780 -0.911177| 0.970446 0.970222| 610.085453 610.416922|
| 70| 618.741220 619.076770| -1.222315 -1.228823| 0.945671 0.944999| 617.585312 617.915533|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.220985 eV
UG0W0 HOMO-LUMO gap : -0.220985 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.025089 au
RPA@UG0W0 correlation energy: -0.028643 au
GM@UG0W0 total energy : -1.051248 au
GM@UG0W0 correlation energy: -0.054801 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.013809 | 0.375754 |
| 2 | 0.024537 | 0.667674 |
| 3 | 0.312850 | 8.513080 |
| 4 | 0.326460 | 8.883439 |
| 5 | 0.451686 | 12.291007 |
| 6 | 0.452468 | 12.312277 |
| 7 | 0.576828 | 15.696301 |
| 8 | 0.576828 | 15.696301 |
| 9 | 0.596247 | 16.224700 |
| 10 | 0.597783 | 16.266504 |
| 11 | 0.597783 | 16.266504 |
| 12 | 0.626475 | 17.047255 |
| 13 | 0.640243 | 17.421892 |
| 14 | 0.647359 | 17.615531 |
| 15 | 0.819449 | 22.298337 |
| 16 | 0.819449 | 22.298337 |
| 17 | 0.844068 | 22.968270 |
| 18 | 0.844068 | 22.968270 |
| 19 | 0.949733 | 25.843544 |
| 20 | 1.002121 | 27.269099 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.375754 eV f = 0.0000 <S**2> = 0.0056
-------------------------------------------------------------
1A -> 2B = -0.490385
1A -> 4B = 0.255845
2A -> 1B = 0.779976
2A -> 3B = -0.270944
-------------------------------------------------------------
Excitation n. 2: 0.667674 eV f = 0.0000 <S**2> = 1.9965
-------------------------------------------------------------
1A -> 1B = 0.663189
1A -> 3B = -0.249829
2A -> 2B = -0.627503
2A -> 4B = 0.303589
-------------------------------------------------------------
Excitation n. 3: 8.513080 eV f = 0.0000 <S**2> = 0.1797
-------------------------------------------------------------
1A -> 1B = 0.695025
1A -> 7B = 0.154265
2A -> 2B = 0.693214
-------------------------------------------------------------
Excitation n. 4: 8.883439 eV f = 0.0000 <S**2> = 0.2078
-------------------------------------------------------------
1A -> 2B = -0.745498
1A -> 4B = 0.209241
2A -> 1B = -0.595044
2A -> 3B = -0.102432
2A -> 7B = -0.181793
-------------------------------------------------------------
Excitation n. 5: 12.291007 eV f = 0.0000 <S**2> = 0.9729
-------------------------------------------------------------
1A -> 2B = -0.372359
1A -> 4B = -0.462259
2A -> 1B = 0.189283
2A -> 3B = 0.766029
-------------------------------------------------------------
Excitation n. 6: 12.312277 eV f = 0.0000 <S**2> = 0.9990
-------------------------------------------------------------
1A -> 1B = 0.260800
1A -> 3B = 0.560596
2A -> 2B = -0.306275
2A -> 4B = -0.708843
-------------------------------------------------------------
Excitation n. 7: 15.696301 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.445486
1A -> 9B = -0.115761
2A -> 5B = -0.869206
2A -> 6B = -0.167177
-------------------------------------------------------------
Excitation n. 8: 15.696301 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.115761
1A -> 9B = -0.445486
2A -> 5B = 0.167177
2A -> 6B = -0.869206
-------------------------------------------------------------
Excitation n. 9: 16.224700 eV f = 0.0000 <S**2> = 0.9580
-------------------------------------------------------------
1A -> 2B = -0.224253
1A -> 10B = -0.233363
2A -> 7B = 0.939209
-------------------------------------------------------------
Excitation n. 10: 16.266504 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.684343
1A -> 6B = 0.334538
2A -> 8B = -0.595346
2A -> 9B = 0.245045
-------------------------------------------------------------
Excitation n. 11: 16.266504 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.334538
1A -> 6B = -0.684343
2A -> 8B = -0.245045
2A -> 9B = -0.595346
-------------------------------------------------------------
Excitation n. 12: 17.047255 eV f = 0.0000 <S**2> = 0.9775
-------------------------------------------------------------
1A -> 3B = 0.635532
1A -> 7B = -0.537359
2A -> 2B = 0.147924
2A -> 4B = 0.500623
2A -> 10B = 0.153320
-------------------------------------------------------------
Excitation n. 13: 17.421892 eV f = 0.0000 <S**2> = 0.8727
-------------------------------------------------------------
1A -> 2B = -0.119211
1A -> 4B = -0.805808
2A -> 3B = -0.564800
-------------------------------------------------------------
Excitation n. 14: 17.615531 eV f = 0.0000 <S**2> = 0.8632
-------------------------------------------------------------
1A -> 3B = -0.454738
1A -> 7B = -0.757127
2A -> 4B = -0.356638
2A -> 10B = 0.282364
-------------------------------------------------------------
Excitation n. 15: 22.298337 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.640035
2A -> 8B = -0.746718
2A -> 9B = -0.154345
-------------------------------------------------------------
Excitation n. 16: 22.298337 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.640035
2A -> 8B = -0.154345
2A -> 9B = 0.746718
-------------------------------------------------------------
Excitation n. 17: 22.968270 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.885140
2A -> 5B = 0.461765
-------------------------------------------------------------
Excitation n. 18: 22.968270 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.885140
2A -> 6B = -0.461765
-------------------------------------------------------------
Excitation n. 19: 25.843544 eV f = 0.0000 <S**2> = 0.9969
-------------------------------------------------------------
1A -> 7B = -0.317894
2A -> 10B = -0.936397
-------------------------------------------------------------
Excitation n. 20: 27.269099 eV f = 0.0000 <S**2> = 0.9971
-------------------------------------------------------------
1A -> 10B = -0.956169
2A -> 7B = -0.239586
2A -> 11B = 0.115741
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 = -0.9964465496
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.469 seconds
Total CPU time for QuAcK = 17.657 seconds
Reference in New Issue Copy Permalink