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sfBSE/output/H2/SF-BSE/h2_sf_bse_63.out

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H2 output
2021-01-19 14:09:55 +01:00
207 significant shell pairs computed in 0.000098 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.829828 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 6.8030140516
------------------
Nuclear repulsion energy = 0.1469936696
------------------
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 = 0.826 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9930838015 | -0.6221036005 | 1.000000 |
| 2 | -0.9990700223 | -0.6248653765 | 0.011971 |
| 3 | -0.9996977856 | -0.6252353744 | 0.004878 |
| 4 | -0.9997821153 | -0.6253433099 | 0.001954 |
| 5 | -0.9997944993 | -0.6253843589 | 0.000776 |
| 6 | -0.9997963697 | -0.6254007121 | 0.000307 |
| 7 | -0.9997966549 | -0.6254072499 | 0.000121 |
| 8 | -0.9997966985 | -0.6254098568 | 0.000048 |
| 9 | -0.9997967052 | -0.6254108936 | 0.000019 |
| 10 | -0.9997967063 | -0.6254113051 | 0.000007 |
| 11 | -0.9997967064 | -0.6254114682 | 0.000003 |
| 12 | -0.9997967065 | -0.6254115328 | 0.000001 |
| 13 | -0.9997967065 | -0.6254115584 | 0.000000 |
| 14 | -0.9997967065 | -0.6254115685 | 0.000000 |
| 15 | -0.9997967065 | -0.6254115725 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2936274234 au
One-electron a energy: -1.2936274234 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0008434809 au
Kinetic a energy: 1.0008434809 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2944709043 au
Potential a energy: -2.2944709043 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1468370473 au
Two-electron aa energy: 0.1468370473 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7722486198 au
Hartree aa energy: 0.7722486198 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6254115725 au
Exchange a energy: -0.6254115725 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1467903761 au
Nuclear repulsion: 0.1469936696 au
UHF energy: -0.9997967065 au
-------------------------------------------------
UHF HOMO a energy: -13.470713 eV
UHF LUMO a energy: 6.047296 eV
UHF HOMOa-LUMOa gap: 19.518009 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.868992 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 0.70828821 -0.72173645 0.00330037 -0.09048589 0.00519192
2 -0.00345980 0.00350539 -0.14563259 -0.19036564 0.01911684
3 -0.00642449 0.00449241 1.64244913 1.96682458 -0.31899336
4 -0.00332864 0.00043966 -1.26049983 -1.55115123 0.26962966
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00014532 0.00016365 -0.05553077 0.07303281 -0.55664520
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00029721 -0.00035647 0.19953149 -0.26231336 2.01184893
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00059442 0.00069448 -0.11128916 0.15236720 -1.07154879
14 0.00050887 -0.00051092 -0.01567751 -0.01736867 0.00296420
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00050887 -0.00051092 -0.01567751 -0.01736867 0.00296420
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00052600 -0.00049372 -0.01521658 -0.01781049 0.00431662
20 0.00076407 -0.00059590 -0.17303739 -0.20867746 0.03454183
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00076407 -0.00059590 -0.17303739 -0.20867746 0.03454183
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00077724 -0.00057847 -0.17597959 -0.20545777 0.02912504
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00008115 0.00009161 -0.03609787 0.04736971 -0.36363490
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 0.00008115 0.00009161 -0.03609787 0.04736971 -0.36363490
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00018576 0.00020861 -0.08076488 0.10592868 -0.81350275
36 0.70828910 0.72173536 0.00330052 0.09048580 0.00519196
37 -0.00345982 -0.00350539 -0.14563261 0.19036563 0.01911673
38 -0.00642453 -0.00449251 1.64244930 -1.96682449 -0.31899239
39 -0.00332845 -0.00043941 -1.26049996 1.55115119 0.26962888
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00014535 0.00016360 0.05553075 0.07303296 0.55664555
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00029732 -0.00035630 -0.19953143 -0.26231390 -2.01185019
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00059452 0.00069435 0.11128913 0.15236748 1.07154962
49 0.00050887 0.00051092 -0.01567751 0.01736867 0.00296419
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00050887 0.00051092 -0.01567751 0.01736867 0.00296419
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00052600 0.00049372 -0.01521658 0.01781049 0.00431661
55 0.00076407 0.00059591 -0.17303741 0.20867745 0.03454173
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00076407 0.00059591 -0.17303741 0.20867745 0.03454173
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00077724 0.00057847 -0.17597961 0.20545776 0.02912495
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00008117 0.00009158 0.03609786 0.04736981 0.36363512
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 -0.00008117 0.00009158 0.03609786 0.04736981 0.36363512
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00018580 0.00020854 0.08076485 0.10592890 0.81350325
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.06287961
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02577893
3 0.00000000 0.00000000 0.00000000 0.00000000 0.34513230
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.42873762
5 -0.26063552 0.45335290 0.03061781 -0.50998603 0.00000000
6 0.45335290 0.26063552 0.50998603 0.03061781 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.44907322
8 0.94097740 -1.63674863 -0.11050658 1.84065446 0.00000000
9 -1.63674863 -0.94097740 -1.84065446 -0.11050658 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.61758098
11 -0.52910246 0.92032786 0.06329758 -1.05431709 0.00000000
12 0.92032786 0.52910246 1.05431709 0.06329758 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02436532
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138679
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00007131 -0.00012404 0.00000813 -0.00013548 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138679
18 -0.00012404 -0.00007131 0.00013548 0.00000813 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00367582
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03026232
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00030025 0.00052226 -0.00003391 0.00056475 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03026232
24 0.00052226 0.00030025 -0.00056475 -0.00003391 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01991855
26 -0.37953041 0.66016026 0.04452923 -0.74170177 0.00000000
27 0.29523264 0.16973116 0.33169911 0.01991408 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29028017
29 -0.16973116 0.29523264 0.01991408 -0.33169911 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.16974957 0.29526467 0.01991196 -0.33166384 0.00000000
32 0.66016026 0.37953041 0.74170177 0.04452923 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29028017
34 0.29526467 0.16974957 0.33166384 0.01991196 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.64854769
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06287966
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02577897
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.34513269
39 0.00000000 0.00000000 0.00000000 0.00000000 0.42873787
40 -0.26063805 0.45335730 -0.03061750 0.50998079 0.00000000
41 0.45335730 0.26063805 -0.50998079 -0.03061750 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.44907271
43 0.94098653 -1.63676451 0.11050544 -1.84063552 0.00000000
44 -1.63676451 -0.94098653 1.84063552 0.11050544 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.61757910
46 -0.52910771 0.92033699 -0.06329694 1.05430648 0.00000000
47 0.92033699 0.52910771 -1.05430648 -0.06329694 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02436437
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00138679
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00007131 0.00012404 0.00000813 -0.00013548 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00138679
53 0.00012404 0.00007131 0.00013548 0.00000813 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00367583
55 0.00000000 0.00000000 0.00000000 0.00000000 0.03026237
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00030024 -0.00052225 -0.00003391 0.00056476 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.03026237
59 -0.00052225 -0.00030024 -0.00056476 -0.00003391 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01991859
61 -0.37953409 0.66016666 -0.04452877 0.74169413 0.00000000
62 0.29523550 0.16973281 -0.33169570 -0.01991387 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29027983
64 -0.16973281 0.29523550 -0.01991387 0.33169570 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.16975122 0.29526753 -0.01991175 0.33166043 0.00000000
67 0.66016666 0.37953409 -0.74169413 -0.04452877 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29027983
69 0.29526753 0.16975122 -0.33166043 -0.01991175 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.64854693
11 12 13 14 15
1 -2.04081371 -2.06755945 -0.08212169 0.00000000 0.00000000
2 -0.95051848 -0.91699009 -0.03169139 0.00000000 0.00000000
3 4.87763676 4.77666372 0.24947986 0.00000000 0.00000000
4 -0.63545399 -0.43587536 -0.08686173 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.49968660 -0.54134381
6 0.00000000 0.00000000 0.00000000 0.54134381 -1.49968660
7 -0.00770162 0.03825591 1.59194723 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.69252366 2.05483763
9 0.00000000 0.00000000 0.00000000 -2.05483763 5.69252366
10 0.02251191 -0.13757665 -6.02891743 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.08168453 -0.39045706
12 0.00000000 0.00000000 0.00000000 0.39045706 -1.08168453
13 -0.09213147 0.07693798 1.11039001 0.00000000 0.00000000
14 -0.04095142 -0.04446102 -0.00052514 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00079282 0.00028619
17 -0.04095142 -0.04446102 -0.00052514 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00028619 0.00079282
19 -0.04454516 -0.04232043 -0.00743176 0.00000000 0.00000000
20 -0.69824281 -0.68343118 -0.04699570 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00502778 -0.00181488
23 -0.69824281 -0.68343118 -0.04699570 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00181488 -0.00502778
25 -0.67759658 -0.69648305 -0.00440811 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.21693549 -0.80025007
27 0.00000000 0.00000000 0.00000000 0.35788271 -0.99144369
28 -0.00414377 0.02522985 1.05437120 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.99144369 -0.35788271
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.99150576 -0.35790512
32 0.00000000 0.00000000 0.00000000 0.80025007 -2.21693549
33 -0.00414377 0.02522985 1.05437120 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.35790512 -0.99150576
35 -0.00884178 0.05623657 2.35832011 0.00000000 0.00000000
36 2.04083508 -2.06753839 -0.08212159 0.00000000 0.00000000
37 0.95052796 -0.91698027 -0.03169132 0.00000000 0.00000000
38 -4.87768606 4.77661328 0.24947946 0.00000000 0.00000000
39 0.63545849 -0.43586879 -0.08686158 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.49969614 -0.54134726
41 0.00000000 0.00000000 0.00000000 0.54134726 -1.49969614
42 -0.00770118 -0.03825599 -1.59194821 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.69255991 2.05485072
44 0.00000000 0.00000000 0.00000000 -2.05485072 5.69255991
45 0.02251033 0.13757689 6.02892119 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.08169150 -0.39045958
47 0.00000000 0.00000000 0.00000000 0.39045958 -1.08169150
48 -0.09213062 -0.07693895 -1.11039081 0.00000000 0.00000000
49 0.04095188 -0.04446059 -0.00052514 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00079282 -0.00028618
52 0.04095188 -0.04446059 -0.00052514 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00028618 -0.00079282
54 0.04454559 -0.04231997 -0.00743175 0.00000000 0.00000000
55 0.69824985 -0.68342395 -0.04699564 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00502778 0.00181489
58 0.69824985 -0.68342395 -0.04699564 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00181489 0.00502778
60 0.67760375 -0.69647603 -0.00440804 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.21694957 -0.80025516
62 0.00000000 0.00000000 0.00000000 0.35788499 -0.99144999
63 -0.00414348 -0.02522989 -1.05437185 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.99144999 -0.35788499
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.99151206 -0.35790739
67 0.00000000 0.00000000 0.00000000 0.80025516 -2.21694957
68 -0.00414348 -0.02522989 -1.05437185 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.35790739 -0.99151206
70 -0.00884113 -0.05623667 -2.35832155 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.09203713 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09883515 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.41545290 0.00000000 0.00000000
4 0.00000000 0.00000000 0.19463174 0.00000000 0.00000000
5 1.55236833 -0.35584128 0.00000000 -0.00045643 -0.01042127
6 -0.35584128 -1.55236833 0.00000000 -0.01042127 0.00045643
7 0.00000000 0.00000000 1.57906667 0.00000000 0.00000000
8 -5.89709013 1.35175915 0.00000000 0.00176868 0.04038308
9 1.35175915 5.89709013 0.00000000 0.04038308 -0.00176868
10 0.00000000 0.00000000 -6.02238761 0.00000000 0.00000000
11 1.13126410 -0.25931376 0.00000000 -0.00039530 -0.00902573
12 -0.25931376 -1.13126410 0.00000000 -0.00902573 0.00039530
13 0.00000000 0.00000000 1.22457028 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00698385 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00088472 -0.00020280 0.00000000 -0.00454559 -0.10378660
17 0.00000000 0.00000000 -0.00698385 0.00000000 0.00000000
18 -0.00020280 -0.00088472 0.00000000 -0.10378660 0.00454559
19 0.00000000 0.00000000 0.01806591 0.00000000 0.00000000
20 0.00000000 0.00000000 0.10073829 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00569815 0.00130616 0.00000000 0.03336684 0.76184351
23 0.00000000 0.00000000 0.10073829 0.00000000 0.00000000
24 0.00130616 0.00569815 0.00000000 0.76184351 -0.03336684
25 0.00000000 0.00000000 -0.06826502 0.00000000 0.00000000
26 2.29330686 -0.52568275 0.00000000 -0.00066370 -0.01515387
27 -0.23509247 -1.02559801 0.00000000 -0.00677702 0.00029682
28 0.00000000 0.00000000 1.03993454 0.00000000 0.00000000
29 1.02559801 -0.23509247 0.00000000 -0.00029682 -0.00677702
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.02553066 -0.23507703 0.00000000 -0.00029624 -0.00676382
32 -0.52568275 -2.29330686 0.00000000 -0.01515387 0.00066370
33 0.00000000 0.00000000 1.03993454 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.26189274 26.20865457 26.31157841
38 0.00000000 0.00000000 1.04331663 31.84123671 32.09483382
39 0.00000000 0.00000000 0.30206529 15.24028614 15.20106952
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44 -0.44635356 6.43163624 0.00000000 0.00000000 0.00000000
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46 -0.47841454 -0.03320182 0.00000000 0.00000000 0.00000000
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51 -0.00060099 -0.00004171 0.00000000 0.00000000 0.00000000
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53 0.00004171 -0.00060099 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.07469565 -3.50978303 -3.51058011
55 0.00000000 0.00000000 -0.10581940 -3.26971809 -3.28731229
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00048228 0.00003347 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.10581940 -3.26971809 -3.28731229
59 -0.00003347 0.00048228 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.11812694 -3.25587594 -3.30572838
61 -3.60319388 -0.25006054 0.00000000 0.00000000 0.00000000
62 0.11183047 -1.61139729 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.65961080 -0.01684533 0.05687333
64 -1.61139729 -0.11183047 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.61147695 -0.11183600 0.00000000 0.00000000 0.00000000
67 0.25006054 -3.60319388 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.65961080 -0.01684533 0.05687333
69 0.11183600 -1.61147695 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.71308233 -0.03977093 0.12999573
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49247838 0.53665634 -0.08241738 0.01726403 -0.01581413
2 -0.01289007 0.01514204 0.23403618 0.27622275 -0.04256791
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4 -0.58506128 0.65031974 1.13612623 1.44187485 -0.29996505
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.01432801 -0.02174186 0.13875221 -0.16613311 1.10535216
14 -0.00627870 0.00615054 0.01689995 0.01858868 -0.00390997
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00627870 0.00615054 0.01689995 0.01858868 -0.00390997
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00625704 0.00621706 0.01637587 0.01904441 -0.00527891
20 -0.05460560 0.05590437 0.21045266 0.24578674 -0.04959504
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23 -0.05460560 0.05590437 0.21045266 0.24578674 -0.04959504
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25 -0.05500385 0.05527910 0.21341120 0.24280895 -0.04418311
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00454948 -0.00771062 0.04831577 -0.05531804 0.39364385
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00454948 -0.00771062 0.04831577 -0.05531804 0.39364385
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55 -0.05460572 -0.05590418 0.21045407 -0.24578549 -0.04959495
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6 7 8 9 10
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.49377076
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8 1.65672394 -1.24375212 -1.94952663 -0.55596012 0.00000000
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26 -0.66389068 0.49840255 0.78032814 0.22253162 0.00000000
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31 -0.29692990 0.22291414 0.34894055 0.09950981 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.05605888
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43 1.65673512 -1.24376052 1.94951253 0.55595609 0.00000000
44 -1.24376052 -1.65673512 -0.55595609 1.94951253 0.00000000
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46 -0.87886807 0.65979250 -1.05195407 -0.29999308 0.00000000
47 0.65979250 0.87886807 0.29999308 -1.05195407 0.00000000
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53 0.00008808 0.00011732 -0.00003758 0.00013178 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00466886
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69 0.22291564 0.29693190 0.09950909 -0.34893802 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.71286559
11 12 13 14 15
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3 -4.80417344 -4.72593218 -0.23846495 0.00000000 0.00000000
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16 17 18 19 20
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55 0.34563083 0.00000000 0.00000000 -0.21281385 -0.20583658
56 0.01000637 0.00000000 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.06929328 -0.41308900 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.41698963 0.42457551
61 0.00000000 -0.00109886 -0.00018433 0.00000000 0.00000000
62 0.00000000 -0.00008243 0.00049143 0.00000000 0.00000000
63 -0.00000515 0.00000000 0.00000000 0.00231250 -0.00836092
64 0.00000000 -0.00049143 -0.00008243 0.00000000 0.00000000
65 -0.00000015 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00050277 -0.00008434 0.00000000 0.00000000
67 0.00000000 -0.00018433 0.00109886 0.00000000 0.00000000
68 0.00000515 0.00000000 0.00000000 0.00231250 -0.00836092
69 0.00000000 -0.00008434 0.00050277 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00490797 -0.01920949
61 62 63 64 65
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2 2.39668894 -2.31379014 0.04620263 0.00000000 0.00000000
3 6.96409936 -6.83166478 0.18086066 0.00000000 -0.00000000
4 2.81766720 -2.71011764 0.03520063 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.90140971 -0.31100111
6 0.00000000 0.00000000 0.00000000 -0.31100111 -0.90140971
7 -0.00013126 -0.13370648 0.90944511 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -6.01597177 2.07560873
9 0.00000000 0.00000000 0.00000000 2.07560873 6.01597177
10 0.05250329 0.98073789 -6.21090367 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.44283023 -0.15278368
12 0.00000000 0.00000000 0.00000000 -0.15278368 -0.44283023
13 0.01274668 -0.05055924 0.44252736 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.41980460 -0.41217216 0.00394579 0.00000000 0.00000000
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20 -0.68886786 0.66808988 -0.01741312 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00015448 0.00044775
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27 0.00000000 0.00000000 0.00000000 -0.52109323 -1.51034351
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.51026946 -0.52106768
32 0.00000000 0.00000000 0.00000000 -1.16519989 -3.37723075
33 -0.01784874 -0.25310500 1.56723253 0.00000000 0.00000000
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35 -0.03817006 -0.56393396 3.50367387 0.00000000 0.00000000
36 -10.56985186 -10.32330020 -0.22088716 0.00000000 0.00000000
37 2.39679696 2.31367860 0.04619539 0.00000000 0.00000000
38 6.96441854 6.83134087 0.18083841 0.00000000 0.00000000
39 2.81779371 2.70998647 0.03519219 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.90144236 -0.31101237
41 0.00000000 0.00000000 0.00000000 -0.31101237 -0.90144236
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45 -0.05246258 0.98075667 6.21092392 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 -0.15278922 -0.44284630
48 -0.01274863 -0.05055981 -0.44252905 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00056055 0.00019340
52 0.41982385 0.41215262 0.00394447 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00019340 0.00056055
54 0.40890396 0.42496443 0.00985594 0.00000000 0.00000000
55 -0.68889908 -0.66805785 -0.01741093 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00044773 -0.00015447
58 -0.68889908 -0.66805785 -0.01741093 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00015447 -0.00044773
60 -0.67850504 -0.68016566 -0.02198895 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.37735202 -1.16524172
62 0.00000000 0.00000000 0.00000000 -0.52111194 -1.51039774
63 0.01783818 -0.25310995 -1.56723753 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.51039774 -0.52111194
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.51032370 -0.52108640
67 0.00000000 0.00000000 0.00000000 -1.16524172 -3.37735201
68 0.01783818 -0.25310995 -1.56723753 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.52108640 -1.51032370
70 0.03814655 -0.56394495 -3.50368505 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 0.00000000 0.33173264 26.20882580 -26.31181646
3 0.00000000 -0.00000000 1.24798961 31.84152481 -32.09521738
4 0.00000000 0.00000000 0.38525208 15.24089807 -15.20173405
5 -0.96464763 0.06086932 0.00000000 0.00000000 0.00000000
6 0.06086932 0.96464763 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.04138175 0.02744541 0.08040875
8 6.39624221 -0.40360323 0.00000000 0.00000000 0.00000000
9 -0.40360323 -6.39624221 0.00000000 0.00000000 0.00000000
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11 -0.47514755 0.02998184 0.00000000 0.00000000 0.00000000
12 0.02998184 0.47514755 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.52738898 0.04206076 0.07994133
14 0.00000000 0.00000000 0.07309195 -3.50235706 3.52059145
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16 0.00059398 -0.00003748 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.13770767 -3.25562718 3.30549548
26 -3.58555424 0.22624866 0.00000000 0.00000000 0.00000000
27 0.10118148 1.60350860 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.64378007 0.01684483 0.05686714
29 -1.60350860 0.10118148 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.60358659 0.10118640 0.00000000 0.00000000 0.00000000
32 0.22624866 3.58555424 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.64378007 0.01684483 0.05686714
34 0.10118640 1.60358658 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.67771670 0.03977204 0.12998301
36 0.00000000 0.00000000 1.71346060 -54.05712738 -54.33048863
37 0.00000000 0.00000000 -0.33173103 26.20885313 26.31178924
38 0.00000000 0.00000000 -1.24798504 31.84155815 32.09518432
39 0.00000000 0.00000000 -0.38525009 15.24091386 15.20171822
40 0.96461370 -0.06086718 0.00000000 0.00000000 0.00000000
41 -0.06086718 -0.96461370 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.04137867 -0.02744533 0.08040877
43 -6.39601566 0.40358893 0.00000000 0.00000000 0.00000000
44 0.40358893 6.39601566 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.62385442 0.09978574 -0.29829659
46 0.47513088 -0.02998078 0.00000000 0.00000000 0.00000000
47 -0.02998078 -0.47513088 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.52738749 -0.04206068 0.07994137
49 0.00000000 0.00000000 -0.07309164 -3.50236072 -3.52058781
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00059401 -0.00003748 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.07309164 -3.50236072 -3.52058781
53 -0.00003748 -0.00059401 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.08771694 -3.50969242 -3.51048105
55 0.00000000 0.00000000 0.12516734 -3.26947636 -3.28707564
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00047555 0.00003001 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.12516734 -3.26947636 -3.28707564
59 0.00003001 0.00047555 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.13770725 -3.25563062 -3.30549210
61 3.58542705 -0.22624064 0.00000000 0.00000000 0.00000000
62 -0.10117789 -1.60345172 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.64377472 -0.01684478 0.05686715
64 1.60345172 -0.10117789 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.60352971 -0.10118281 0.00000000 0.00000000 0.00000000
67 -0.22624064 -3.58542705 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.64377472 -0.01684478 0.05686715
69 -0.10118281 -1.60352971 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.67770472 -0.03977192 0.12998304
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50491376
2 -0.49503956
3 0.22223403
4 0.26333011
5 0.44894066
6 0.47418189
7 0.47418189
8 0.48255434
9 0.48255434
10 0.53983721
11 1.12592753
12 1.13064772
13 1.77312728
14 1.81879964
15 1.81879964
16 1.83245238
17 1.83245238
18 1.90982203
19 2.06813177
20 2.06813177
21 2.06822500
22 2.06822500
23 2.06823118
24 2.06823118
25 2.06831867
26 2.06831867
27 2.06980430
28 2.07628261
29 3.05136205
30 3.06595707
31 4.38001968
32 4.42401547
33 4.42401547
34 4.43791134
35 4.43791134
36 4.51883658
37 6.05514962
38 6.05514962
39 6.05515110
40 6.05515110
41 6.05515630
42 6.05515630
43 6.05515652
44 6.05515652
45 6.05516466
46 6.05516466
47 6.05516482
48 6.05516482
49 6.05521288
50 6.05528719
51 8.12101098
52 8.12101098
53 8.12105449
54 8.12105449
55 8.12105730
56 8.12105730
57 8.12108700
58 8.12108700
59 8.12180936
60 8.12348930
61 9.63722245
62 9.64389046
63 9.67507909
64 9.69697906
65 9.69697906
66 9.70383573
67 9.70383573
68 9.74528007
69 22.34286520
70 22.52303533
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03193485
2 0.06340566
3 0.34626282
4 0.36259326
5 0.51433357
6 0.54032620
7 0.54032620
8 0.54911463
9 0.54911463
10 0.60955887
11 1.22139437
12 1.22487164
13 1.84361703
14 1.88791987
15 1.88791987
16 1.90120411
17 1.90120411
18 1.97602417
19 2.11296426
20 2.11296426
21 2.11303751
22 2.11303751
23 2.11304267
24 2.11304267
25 2.11310870
26 2.11310870
27 2.11471770
28 2.12139655
29 3.12717324
30 3.14153661
31 4.42911997
32 4.47236247
33 4.47236247
34 4.48602380
35 4.48602380
36 4.56567097
37 6.08687477
38 6.08687477
39 6.08687494
40 6.08687494
41 6.08688117
42 6.08688117
43 6.08688134
44 6.08688134
45 6.08689054
46 6.08689054
47 6.08689071
48 6.08689071
49 6.08693864
50 6.08700847
51 8.16519039
52 8.16519039
53 8.16523153
54 8.16523153
55 8.16523404
56 8.16523404
57 8.16526133
58 8.16526133
59 8.16599083
60 8.16764171
61 9.69922441
62 9.70536246
63 9.71844007
64 9.74009539
65 9.74009539
66 9.74687566
67 9.74687566
68 9.78829992
69 22.35487430
70 22.53508572
Total CPU time for UHF = 1.265 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.551 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 | 0.735217 | 20.006265 |
| 2 | 0.741673 | 20.181941 |
| 3 | 0.790839 | 21.519820 |
| 4 | 0.796929 | 21.685547 |
| 5 | 0.965580 | 26.274782 |
| 6 | 0.977023 | 26.586140 |
| 7 | 0.977023 | 26.586140 |
| 8 | 0.977548 | 26.600435 |
| 9 | 0.978360 | 26.622524 |
| 10 | 0.978360 | 26.622524 |
| 11 | 1.040651 | 28.317553 |
| 12 | 1.040651 | 28.317553 |
| 13 | 1.044574 | 28.424302 |
| 14 | 1.044574 | 28.424302 |
| 15 | 1.080431 | 29.400031 |
| 16 | 1.082612 | 29.459361 |
| 17 | 1.628112 | 44.303194 |
| 18 | 1.628498 | 44.313699 |
| 19 | 1.705143 | 46.399301 |
| 20 | 1.705579 | 46.411170 |
-------------------------------------------------------------
*** 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| -13.739403 0.868992| 0.017911 -0.694517| 0.964685 0.984031| -13.722125 0.185566|
| 2| -13.470713 1.725356| 0.008873 -0.822108| 0.964379 0.980894| -13.462156 0.918955|
| 3| 6.047296 9.422291| -0.156669 -1.058289| 0.993938 0.967783| 5.891577 8.398097|
| 4| 7.165577 9.866665| -0.135601 -0.904349| 0.994934 0.971753| 7.030663 8.987862|
| 5| 12.216298 13.995729| -0.265015 -0.552054| 0.991275 0.978791| 11.953595 13.455384|
| 6| 12.903146 14.703025| -0.281474 -0.562326| 0.990881 0.978992| 12.624239 14.152512|
| 7| 12.903146 14.703025| -0.281474 -0.562326| 0.990881 0.978992| 12.624239 14.152512|
| 8| 13.130972 14.942170| -0.288305 -0.573343| 0.990656 0.978431| 12.845361 14.381194|
| 9| 13.130972 14.942170| -0.288305 -0.573343| 0.990656 0.978431| 12.845361 14.381194|
| 10| 14.689719 16.586942| -0.337985 -0.677358| 0.988871 0.969802| 14.355495 15.930038|
| 11| 30.638049 33.235834| -0.558037 -0.468072| 0.815060 0.606123| 30.183215 32.952124|
| 12| 30.766491 33.330455| -0.570870 -0.482397| 0.832368 0.639116| 30.291318 33.022147|
| 13| 48.249251 50.167375| -0.746854 -0.898057| 0.944784 0.927305| 47.543635 49.334602|
| 14| 49.492059 51.372916| -0.833114 -1.022679| 0.949103 0.933243| 48.701348 50.418509|
| 15| 49.492059 51.372916| -0.833114 -1.022679| 0.949103 0.933243| 48.701348 50.418509|
| 16| 49.863569 51.734399| -0.854717 -1.051301| 0.947442 0.931721| 49.053774 50.754880|
| 17| 49.863569 51.734399| -0.854717 -1.051301| 0.947442 0.931721| 49.053774 50.754880|
| 18| 51.968905 53.770356| -1.031514 -1.142911| 0.752002 0.742803| 51.193204 52.921399|
| 19| 56.276732 57.496686| -0.562441 -0.655310| 0.945001 0.946182| 55.745225 56.876643|
| 20| 56.276732 57.496686| -0.562441 -0.655310| 0.945001 0.946182| 55.745225 56.876643|
| 21| 56.279269 57.498679| -0.557572 -0.657560| 0.955770 0.951008| 55.746358 56.873335|
| 22| 56.279269 57.498679| -0.557572 -0.657560| 0.955770 0.951008| 55.746358 56.873335|
| 23| 56.279437 57.498820| -0.556851 -0.656779| 0.955724 0.950955| 55.747241 56.874253|
| 24| 56.279437 57.498820| -0.556851 -0.656779| 0.955724 0.950955| 55.747241 56.874253|
| 25| 56.281818 57.500616| -0.553874 -0.647953| 0.946775 0.946396| 55.757423 56.887397|
| 26| 56.281818 57.500616| -0.553874 -0.647953| 0.946775 0.946396| 55.757423 56.887397|
| 27| 56.322244 57.544400| -0.593162 -0.661092| 0.849762 0.936314| 55.818197 56.925410|
| 28| 56.498527 57.726140| -0.585663 -0.679276| 0.919222 0.935768| 55.960173 57.090496|
| 29| 83.031791 85.094718| 0.629676 0.435534| 0.633475 0.665249| 83.430675 85.384457|
| 30| 83.428941 85.485565| 0.538870 0.334636| 0.669069 0.681320| 83.789483 85.713559|
| 31| 119.186406 120.522493| -0.571065 -0.605773| 0.839832 0.876607| 118.706808 119.991469|
| 32| 120.383593 121.699182| -0.700377 -0.737207| 0.786260 0.859765| 119.832914 121.065357|
| 33| 120.383593 121.699182| -0.700377 -0.737207| 0.786260 0.859765| 119.832914 121.065357|
| 34| 120.761719 122.070925| -0.660358 -0.771343| 0.695861 0.838583| 120.302201 121.424090|
| 35| 120.761719 122.070925| -0.660358 -0.771343| 0.695861 0.838583| 120.302201 121.424090|
| 36| 122.963807 124.238235| -0.788365 -0.837806| 0.802544 0.885140| 122.331109 123.496660|
| 37| 164.769014 165.632299| -0.761132 -0.799561| 0.959701 0.957822| 164.038554 164.866462|
| 38| 164.769014 165.632299| -0.761132 -0.799561| 0.959701 0.957822| 164.038554 164.866462|
| 39| 164.769054 165.632304| -0.761230 -0.799562| 0.959717 0.957823| 164.038488 164.866465|
| 40| 164.769054 165.632304| -0.761230 -0.799562| 0.959717 0.957823| 164.038488 164.866465|
| 41| 164.769195 165.632473| -0.761661 -0.800077| 0.960061 0.957939| 164.037955 164.866048|
| 42| 164.769195 165.632473| -0.761661 -0.800077| 0.960061 0.957939| 164.037955 164.866048|
| 43| 164.769202 165.632478| -0.761663 -0.800077| 0.960061 0.957939| 164.037958 164.866053|
| 44| 164.769202 165.632478| -0.761663 -0.800077| 0.960061 0.957939| 164.037958 164.866053|
| 45| 164.769423 165.632728| -0.761933 -0.800375| 0.960097 0.957976| 164.037893 164.865988|
| 46| 164.769423 165.632728| -0.761933 -0.800375| 0.960097 0.957976| 164.037893 164.865988|
| 47| 164.769427 165.632733| -0.761932 -0.800374| 0.960097 0.957976| 164.037898 164.865993|
| 48| 164.769427 165.632733| -0.761932 -0.800374| 0.960097 0.957976| 164.037898 164.865993|
| 49| 164.770735 165.634037| -0.760679 -0.799257| 0.959827 0.957732| 164.040615 164.868563|
| 50| 164.772757 165.635937| -0.760915 -0.799440| 0.959740 0.957731| 164.042477 164.870289|
| 51| 220.983965 222.186148| -2.223900 -2.318392| 0.865689 0.858639| 219.058758 220.195485|
| 52| 220.983965 222.186148| -2.223900 -2.318392| 0.865689 0.858639| 219.058758 220.195485|
| 53| 220.985149 222.187267| -2.231204 -2.325831| 0.866710 0.860041| 219.051343 220.186957|
| 54| 220.985149 222.187267| -2.231204 -2.325831| 0.866710 0.860041| 219.051343 220.186957|
| 55| 220.985225 222.187335| -2.231189 -2.325815| 0.866708 0.860039| 219.051436 220.187043|
| 56| 220.985225 222.187335| -2.231189 -2.325815| 0.866708 0.860039| 219.051436 220.187043|
| 57| 220.986033 222.188078| -2.224090 -2.318618| 0.865729 0.858730| 219.060573 220.197011|
| 58| 220.986033 222.188078| -2.224090 -2.318618| 0.865729 0.858730| 219.060573 220.197011|
| 59| 221.005690 222.207929| -2.220739 -2.322111| 0.847234 0.853969| 219.124204 220.224918|
| 60| 221.051403 222.252851| -2.228379 -2.325032| 0.862911 0.855861| 219.128510 220.262948|
| 61| 262.242180 263.929340| -2.748047 -2.895601| 0.880209 0.880584| 259.823325 261.379519|
| 62| 262.423626 264.096364| -2.748991 -2.884049| 0.882755 0.881936| 259.996939 261.552819|
| 63| 263.272312 264.452224| -1.640269 -1.706597| 0.931704 0.928080| 261.744066 262.868367|
| 64| 263.868241 265.041495| -1.696918 -1.764611| 0.929443 0.926244| 262.291052 263.407035|
| 65| 263.868241 265.041495| -1.696918 -1.764611| 0.929443 0.926244| 262.291052 263.407035|
| 66| 264.054820 265.225996| -1.709945 -1.778070| 0.928647 0.925399| 262.466885 263.580572|
| 67| 264.054820 265.225996| -1.709945 -1.778070| 0.928647 0.925399| 262.466885 263.580572|
| 68| 265.182578 266.353208| -1.798940 -1.881133| 0.907613 0.907971| 263.549836 264.645193|
| 69| 607.980330 608.307114| -0.903705 -0.907170| 0.969538 0.969304| 607.104153 607.427790|
| 70| 612.883009 613.210916| -1.099091 -1.104192| 0.954643 0.954238| 611.833769 612.157254|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.185566 eV
UG0W0 HOMO-LUMO gap : 0.185566 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028092 au
RPA@UG0W0 correlation energy: -0.028296 au
GM@UG0W0 total energy : -1.053955 au
GM@UG0W0 correlation energy: -0.054158 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023856 | 0.649144 |
| 2 | 0.024085 | 0.655388 |
| 3 | 0.365826 | 9.954625 |
| 4 | 0.365983 | 9.958897 |
| 5 | 0.457004 | 12.435705 |
| 6 | 0.457482 | 12.448720 |
| 7 | 0.580628 | 15.799686 |
| 8 | 0.582806 | 15.858947 |
| 9 | 0.598380 | 16.282750 |
| 10 | 0.598380 | 16.282750 |
| 11 | 0.598642 | 16.289868 |
| 12 | 0.598642 | 16.289868 |
| 13 | 0.707128 | 19.241925 |
| 14 | 0.707914 | 19.263331 |
| 15 | 0.880374 | 23.956191 |
| 16 | 0.880374 | 23.956191 |
| 17 | 0.880684 | 23.964624 |
| 18 | 0.880684 | 23.964624 |
| 19 | 0.882096 | 24.003061 |
| 20 | 0.884839 | 24.077692 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.649144 eV f = 0.0000 <S**2> = 0.0032
-------------------------------------------------------------
1A -> 2B = 0.628993
1A -> 4B = -0.260652
2A -> 1B = 0.658104
2A -> 3B = 0.306895
-------------------------------------------------------------
Excitation n. 2: 0.655388 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.637457
1A -> 3B = -0.299670
2A -> 2B = -0.650603
2A -> 4B = 0.266931
-------------------------------------------------------------
Excitation n. 3: 9.954625 eV f = 0.0000 <S**2> = 0.2908
-------------------------------------------------------------
1A -> 2B = -0.625910
1A -> 4B = 0.134828
2A -> 1B = 0.740666
2A -> 3B = -0.184091
-------------------------------------------------------------
Excitation n. 4: 9.958897 eV f = 0.0000 <S**2> = 0.2760
-------------------------------------------------------------
1A -> 1B = -0.755108
1A -> 3B = 0.152875
2A -> 2B = 0.620568
2A -> 4B = -0.113379
-------------------------------------------------------------
Excitation n. 5: 12.435705 eV f = 0.0000 <S**2> = 0.9516
-------------------------------------------------------------
1A -> 1B = -0.137709
1A -> 3B = 0.643649
1A -> 5B = -0.115318
2A -> 2B = -0.429238
2A -> 4B = -0.591493
-------------------------------------------------------------
Excitation n. 6: 12.448720 eV f = 0.0000 <S**2> = 0.9246
-------------------------------------------------------------
1A -> 2B = 0.454069
1A -> 4B = 0.550889
2A -> 1B = 0.119409
2A -> 3B = -0.666446
2A -> 5B = 0.112265
-------------------------------------------------------------
Excitation n. 7: 15.799686 eV f = 0.0000 <S**2> = 0.9205
-------------------------------------------------------------
1A -> 4B = -0.420097
1A -> 10B = -0.483049
2A -> 3B = -0.390647
2A -> 5B = -0.653252
-------------------------------------------------------------
Excitation n. 8: 15.858947 eV f = 0.0000 <S**2> = 0.9126
-------------------------------------------------------------
1A -> 3B = -0.419825
1A -> 5B = -0.626934
2A -> 4B = -0.410312
2A -> 10B = -0.500192
-------------------------------------------------------------
Excitation n. 9: 16.282750 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.626040
1A -> 9B = 0.271018
2A -> 6B = -0.726805
-------------------------------------------------------------
Excitation n. 10: 16.282750 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.271018
1A -> 9B = 0.626040
2A -> 7B = -0.726805
-------------------------------------------------------------
Excitation n. 11: 16.289868 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.316924
1A -> 7B = -0.625795
2A -> 9B = 0.705148
-------------------------------------------------------------
Excitation n. 12: 16.289868 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.625795
1A -> 7B = 0.316924
2A -> 8B = -0.705148
-------------------------------------------------------------
Excitation n. 13: 19.241925 eV f = 0.0000 <S**2> = 0.8787
-------------------------------------------------------------
1A -> 3B = 0.523981
1A -> 5B = -0.474266
2A -> 4B = 0.617749
2A -> 10B = -0.339165
-------------------------------------------------------------
Excitation n. 14: 19.263331 eV f = 0.0000 <S**2> = 0.8785
-------------------------------------------------------------
1A -> 4B = 0.647057
1A -> 10B = -0.311922
2A -> 3B = 0.502665
2A -> 5B = -0.476855
-------------------------------------------------------------
Excitation n. 15: 23.956191 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.693913
1A -> 7B = -0.154343
2A -> 8B = -0.695665
2A -> 9B = 0.103222
-------------------------------------------------------------
Excitation n. 16: 23.956191 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.154343
1A -> 7B = -0.693913
2A -> 8B = -0.103222
2A -> 9B = -0.695665
-------------------------------------------------------------
Excitation n. 17: 23.964624 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.726269
2A -> 6B = -0.658299
2A -> 7B = 0.186573
-------------------------------------------------------------
Excitation n. 18: 23.964624 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.726269
2A -> 6B = 0.186573
2A -> 7B = 0.658299
-------------------------------------------------------------
Excitation n. 19: 24.003061 eV f = 0.0000 <S**2> = 0.9967
-------------------------------------------------------------
1A -> 3B = 0.104468
1A -> 5B = 0.597704
2A -> 10B = -0.788701
-------------------------------------------------------------
Excitation n. 20: 24.077692 eV f = 0.0000 <S**2> = 0.9961
-------------------------------------------------------------
1A -> 10B = 0.809972
2A -> 3B = -0.108190
2A -> 5B = -0.568143
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 = -0.9997967065
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.521 seconds
Total CPU time for QuAcK = 18.165 seconds
Reference in New Issue Copy Permalink