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sfBSE/output/H2/SF-BSE/h2_sf_bse_48.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.584252 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 5.3857194576
------------------
Nuclear repulsion energy = 0.1856762143
------------------
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 = 1.063 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9892896877 | -0.6269480082 | 1.000000 |
| 2 | -0.9977725837 | -0.6278199133 | 0.019039 |
| 3 | -0.9987858267 | -0.6277382702 | 0.007686 |
| 4 | -0.9989244563 | -0.6276860669 | 0.003061 |
| 5 | -0.9989445087 | -0.6276659232 | 0.001212 |
| 6 | -0.9989474806 | -0.6276583503 | 0.000479 |
| 7 | -0.9989479271 | -0.6276554489 | 0.000189 |
| 8 | -0.9989479948 | -0.6276543201 | 0.000075 |
| 9 | -0.9989480052 | -0.6276538773 | 0.000030 |
| 10 | -0.9989480068 | -0.6276537030 | 0.000012 |
| 11 | -0.9989480071 | -0.6276536343 | 0.000005 |
| 12 | -0.9989480071 | -0.6276536073 | 0.000002 |
| 13 | -0.9989480071 | -0.6276535966 | 0.000001 |
| 14 | -0.9989480071 | -0.6276535924 | 0.000000 |
| 15 | -0.9989480071 | -0.6276535907 | 0.000000 |
| 16 | -0.9989480071 | -0.6276535901 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3688790636 au
One-electron a energy: -1.3688790636 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0067990205 au
Kinetic a energy: 1.0067990205 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3756780841 au
Potential a energy: -2.3756780841 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1842548422 au
Two-electron aa energy: 0.1842548422 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8119084323 au
Hartree aa energy: 0.8119084323 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6276535901 au
Exchange a energy: -0.6276535901 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1846242214 au
Nuclear repulsion: 0.1856762143 au
UHF energy: -0.9989480071 au
-------------------------------------------------
UHF HOMO a energy: -13.175535 eV
UHF LUMO a energy: 6.555211 eV
UHF HOMOa-LUMOa gap: 19.730746 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.713494 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 -0.69892999 0.73280129 -0.02602873 -0.08399422 -0.14999907
2 0.00411108 -0.00281727 -0.17035743 -0.17983783 -0.07145065
3 0.00487269 -0.00380176 1.82526199 1.92435917 0.45964614
4 0.01074962 0.00737685 -1.28273390 -1.67151040 -0.18673718
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00039697 0.00003680 0.02657150 0.02200278 0.47158755
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00069654 -0.00099294 -0.10251037 -0.07133982 -1.70622956
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00241581 -0.00215547 0.04273505 0.05291733 0.98309820
14 -0.00052952 0.00046632 -0.01592850 -0.01821257 -0.00157289
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00052952 0.00046632 -0.01592850 -0.01821257 -0.00157289
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00040587 0.00054574 -0.01943649 -0.01473971 -0.00800471
20 -0.00008518 0.00092078 -0.20217150 -0.19375770 -0.06893300
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00008518 0.00092078 -0.20217150 -0.19375770 -0.06893300
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00093677 0.00021827 -0.18744283 -0.20772798 -0.03727977
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00014023 0.00014965 0.01697179 0.01469132 0.30513754
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 -0.00014023 0.00014965 0.01697179 0.01469132 0.30513754
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00046652 0.00020411 0.03973360 0.03098344 0.68553430
36 -0.69893042 -0.73280082 -0.02602874 0.08399423 -0.14999911
37 0.00411109 0.00281727 -0.17035758 0.17983770 -0.07145058
38 0.00487266 0.00380176 1.82526351 -1.92435778 0.45964551
39 0.01074961 -0.00737691 -1.28273522 1.67150942 -0.18673670
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00039699 0.00003685 -0.02657153 0.02200287 -0.47158760
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00069661 -0.00099309 0.10251048 -0.07134015 1.70622974
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00241589 -0.00215534 -0.04273512 0.05291753 -0.98309833
49 -0.00052952 -0.00046632 -0.01592852 0.01821255 -0.00157289
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00052952 -0.00046632 -0.01592852 0.01821255 -0.00157289
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00040587 -0.00054574 -0.01943650 0.01473969 -0.00800471
55 -0.00008517 -0.00092078 -0.20217165 0.19375755 -0.06893293
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00008517 -0.00092078 -0.20217165 0.19375755 -0.06893293
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00093676 -0.00021827 -0.18744299 0.20772784 -0.03727971
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00014025 0.00014968 -0.01697181 0.01469138 -0.30513757
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 0.00014025 0.00014968 -0.01697181 0.01469138 -0.30513757
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00046655 0.00020418 -0.03973365 0.03098358 -0.68553437
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.08185272
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10147246
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.72433997
4 0.00000000 0.00000000 0.00000000 0.00000000 0.63776957
5 -0.50623355 -0.16201654 -0.38029367 0.32445645 0.00000000
6 -0.16201654 0.50623355 -0.32445645 -0.38029367 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.49256704
8 1.82879905 0.58529447 1.37157680 -1.17019290 0.00000000
9 0.58529447 -1.82879905 1.17019290 1.37157680 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.77049541
11 -1.00760440 -0.32247681 -0.80495507 0.68676628 0.00000000
12 -0.32247681 1.00760440 -0.68676628 -0.80495507 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.15277605
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00070043
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00147003 0.00047047 -0.00118098 0.00100758 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00070043
18 0.00047047 -0.00147003 -0.00100758 -0.00118098 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01093422
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09095934
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00663970 -0.00212499 0.00534041 -0.00455629 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09095934
24 -0.00212499 0.00663970 0.00455629 0.00534041 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03882607
26 -0.73763848 -0.23607609 -0.55257508 0.47144238 0.00000000
27 -0.10557644 0.32988196 -0.21083544 -0.24711909 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31939070
29 -0.32988196 -0.10557644 -0.24711909 0.21083544 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.33049939 -0.10577404 -0.24662486 0.21041378 0.00000000
32 -0.23607609 0.73763848 -0.47144238 -0.55257508 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31939070
34 -0.10577404 0.33049939 -0.21041378 -0.24662486 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.71048467
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08185277
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10147251
38 0.00000000 0.00000000 0.00000000 0.00000000 0.72434027
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63776964
40 -0.50623388 -0.16201665 0.38029338 -0.32445621 0.00000000
41 -0.16201665 0.50623388 0.32445621 0.38029338 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.49256696
43 1.82880021 0.58529484 -1.37157577 1.17019201 0.00000000
44 0.58529484 -1.82880021 -1.17019201 -1.37157577 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.77049514
46 -1.00760509 -0.32247703 0.80495451 -0.68676580 0.00000000
47 -0.32247703 1.00760509 0.68676580 0.80495451 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.15277592
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070043
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00147003 -0.00047047 -0.00118098 0.00100758 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070043
53 -0.00047047 0.00147003 -0.00100758 -0.00118098 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01093422
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09095939
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00663969 0.00212499 0.00534041 -0.00455630 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09095939
59 0.00212499 -0.00663969 0.00455630 0.00534041 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03882610
61 -0.73763894 -0.23607624 0.55257466 -0.47144202 0.00000000
62 -0.10557650 0.32988216 0.21083528 0.24711890 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31939065
64 -0.32988216 -0.10557650 0.24711890 -0.21083528 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.33049960 -0.10577411 0.24662467 -0.21041362 0.00000000
67 -0.23607624 0.73763894 0.47144202 0.55257466 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31939065
69 -0.10577411 0.33049960 0.21041362 0.24662467 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.71048456
11 12 13 14 15
1 2.06933659 2.03780372 0.00000000 0.00000000 0.16558976
2 0.90436758 0.95941700 0.00000000 0.00000000 0.10533587
3 -4.80243883 -4.84774893 0.00000000 0.00000000 -0.41792068
4 0.43570047 0.66215794 0.00000000 0.00000000 0.01409488
5 0.00000000 0.00000000 0.04345762 1.56996979 0.00000000
6 0.00000000 0.00000000 -1.56996979 0.04345762 0.00000000
7 -0.02918835 0.01663926 0.00000000 0.00000000 1.38957186
8 0.00000000 0.00000000 -0.16485310 -5.95555789 0.00000000
9 0.00000000 0.00000000 5.95555789 -0.16485310 0.00000000
10 0.11990216 -0.06864491 0.00000000 0.00000000 -5.29508517
11 0.00000000 0.00000000 0.03065175 1.10733905 0.00000000
12 0.00000000 0.00000000 -1.10733905 0.03065175 0.00000000
13 0.01128881 0.05720388 0.00000000 0.00000000 0.93399390
14 0.04017680 0.04486024 0.00000000 0.00000000 0.01883261
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00030192 -0.01090717 0.00000000
17 0.04017680 0.04486024 0.00000000 0.00000000 0.01883261
18 0.00000000 0.00000000 0.01090717 -0.00030192 0.00000000
19 0.05275154 0.03476320 0.00000000 0.00000000 -0.02928907
20 0.71480544 0.66757985 0.00000000 0.00000000 -0.05358667
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00193467 0.06989262 0.00000000
23 0.71480544 0.66757985 0.00000000 0.00000000 -0.05358667
24 0.00000000 0.00000000 -0.06989262 0.00193467 0.00000000
25 0.65017837 0.71974444 0.00000000 0.00000000 0.26256561
26 0.00000000 0.00000000 0.06427129 2.32189366 0.00000000
27 0.00000000 0.00000000 -1.03838241 0.02874299 0.00000000
28 -0.01782472 0.00837082 0.00000000 0.00000000 0.91576945
29 0.00000000 0.00000000 0.02874299 1.03838241 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.02878409 1.03986702 0.00000000
32 0.00000000 0.00000000 -2.32189366 0.06427129 0.00000000
33 -0.01782472 0.00837082 0.00000000 0.00000000 0.91576945
34 0.00000000 0.00000000 -1.03986702 0.02878409 0.00000000
35 -0.04536172 0.02387696 0.00000000 0.00000000 2.05472313
36 2.06933728 -2.03780302 0.00000000 0.00000000 0.16558974
37 0.90436790 -0.95941669 0.00000000 0.00000000 0.10533589
38 -4.80244044 4.84774729 0.00000000 0.00000000 -0.41792074
39 0.43570068 -0.66215779 0.00000000 0.00000000 0.01409497
40 0.00000000 0.00000000 0.04345765 1.56997075 0.00000000
41 0.00000000 0.00000000 -1.56997075 0.04345765 0.00000000
42 0.02918837 0.01663926 0.00000000 0.00000000 -1.38957229
43 0.00000000 0.00000000 -0.16485320 -5.95556152 0.00000000
44 0.00000000 0.00000000 5.95556152 -0.16485320 0.00000000
45 -0.11990222 -0.06864492 0.00000000 0.00000000 5.29508679
46 0.00000000 0.00000000 0.03065177 1.10733977 0.00000000
47 0.00000000 0.00000000 -1.10733977 0.03065177 0.00000000
48 -0.01128878 0.05720386 0.00000000 0.00000000 -0.93399427
49 0.04017682 -0.04486022 0.00000000 0.00000000 0.01883261
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00030192 0.01090716 0.00000000
52 0.04017682 -0.04486022 0.00000000 0.00000000 0.01883261
53 0.00000000 0.00000000 -0.01090716 0.00030192 0.00000000
54 0.05275155 -0.03476319 0.00000000 0.00000000 -0.02928906
55 0.71480566 -0.66757960 0.00000000 0.00000000 -0.05358664
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00193467 -0.06989262 0.00000000
58 0.71480566 -0.66757960 0.00000000 0.00000000 -0.05358664
59 0.00000000 0.00000000 0.06989262 -0.00193467 0.00000000
60 0.65017861 -0.71974421 0.00000000 0.00000000 0.26256559
61 0.00000000 0.00000000 0.06427133 2.32189506 0.00000000
62 0.00000000 0.00000000 -1.03838304 0.02874301 0.00000000
63 0.01782473 0.00837081 0.00000000 0.00000000 -0.91576974
64 0.00000000 0.00000000 0.02874301 1.03838304 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.02878411 1.03986765 0.00000000
67 0.00000000 0.00000000 -2.32189506 0.06427133 0.00000000
68 0.01782473 0.00837081 0.00000000 0.00000000 -0.91576974
69 0.00000000 0.00000000 -1.03986765 0.02878411 0.00000000
70 0.04536175 0.02387695 0.00000000 0.00000000 -2.05472376
16 17 18 19 20
1 0.00000000 0.00000000 -0.15105969 0.00000000 0.00000000
2 0.00000000 0.00000000 0.10758013 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.00583390 0.00000000 0.00000000
4 0.00000000 0.00000000 0.23927914 0.00000000 0.00000000
5 -0.22476568 -1.58052731 0.00000000 -0.14414904 -0.01124944
6 1.58052731 -0.22476568 0.00000000 -0.01124944 0.14414904
7 0.00000000 0.00000000 1.47980687 0.00000000 0.00000000
8 0.85425288 6.00701153 0.00000000 0.55725011 0.04348799
9 -6.00701153 0.85425288 0.00000000 0.04348799 -0.55725011
10 0.00000000 0.00000000 -5.59955392 0.00000000 0.00000000
11 -0.16704977 -1.17467544 0.00000000 -0.12338758 -0.00962921
12 1.17467544 -0.16704977 0.00000000 -0.00962921 0.12338758
13 0.00000000 0.00000000 1.18891877 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03888366 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00198256 -0.01394117 0.00000000 -0.10353402 -0.00807983
17 0.00000000 0.00000000 -0.03888366 0.00000000 0.00000000
18 0.01394117 -0.00198256 0.00000000 -0.00807983 0.10353402
19 0.00000000 0.00000000 0.05135507 0.00000000 0.00000000
20 0.00000000 0.00000000 0.17719988 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01311770 0.09224219 0.00000000 0.75700652 0.05907705
23 0.00000000 0.00000000 0.17719988 0.00000000 0.00000000
24 -0.09224219 0.01311770 0.00000000 0.05907705 -0.75700652
25 0.00000000 0.00000000 -0.43942693 0.00000000 0.00000000
26 -0.33193454 -2.33412685 0.00000000 -0.21021047 -0.01640490
27 1.04385326 -0.14844564 0.00000000 -0.00733649 0.09400898
28 0.00000000 0.00000000 0.98017953 0.00000000 0.00000000
29 -0.14844564 -1.04385326 0.00000000 -0.09400898 -0.00733649
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.14821752 -1.04224917 0.00000000 -0.09381980 -0.00732173
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26 3.57256665 0.00000000 0.00000000 0.00000000 0.00000000
27 0.32967886 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -1.62550119 -1.71304974 0.00302069 0.01586631
29 1.59770038 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.60033122 0.00000000 0.00000000 0.00000000 0.00000000
32 0.73718434 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.62550119 -1.71304974 0.00302069 0.01586631
34 0.33022172 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.61756302 -3.85494744 0.02885306 0.01216402
36 0.00000000 0.40013270 0.94710937 53.92747515 -54.58653520
37 0.00000000 -0.07119496 -0.16000840 -26.20502520 26.36640206
38 0.00000000 -0.22835070 -0.71129524 -31.64938159 32.38174043
39 0.00000000 -0.10662335 -0.14489694 -15.23728706 15.22566668
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42 0.00000000 0.98746836 -1.14495955 -0.02200012 0.00310289
43 6.39758288 0.00000000 0.00000000 0.00000000 0.00000000
44 1.32011474 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -6.46021729 7.01128655 0.07139247 -0.02317128
46 -0.48703975 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.10049864 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.45548061 -0.63111286 -0.02706699 0.00092341
49 0.00000000 -0.01568487 -0.02466877 3.51308518 -3.51451075
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.01016888 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.01568487 -0.02466877 3.51308518 -3.51451075
53 -0.00209831 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.06322628 -0.11483624 3.48172943 -3.54570030
55 0.00000000 0.00366876 0.04120711 3.21262618 -3.35910284
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00859075 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00366876 0.04120711 3.21262618 -3.35910284
59 0.00177267 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.04698852 0.12215961 3.26115862 -3.31212569
61 -3.57255560 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.32967784 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.62551489 -1.71303673 -0.00302069 0.01586631
64 -1.59769544 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.60032629 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.73718206 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.62551489 -1.71303673 -0.00302069 0.01586631
69 -0.33022070 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.61759385 -3.85491848 -0.02885305 0.01216401
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49462538 -0.54801786 -0.01188155 0.02104320 0.14452986
2 -0.01188202 -0.01751638 -0.27441770 -0.26415259 0.02866231
3 0.51649345 0.59186651 2.23141386 2.20164474 -0.12178272
4 -0.53271337 -0.74005874 -1.20998786 -1.55396640 0.01288164
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00624483 0.00235316 0.09540681 0.01390544 -0.50155362
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.02467758 -0.00616033 -0.35240255 -0.04543021 1.83020212
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01048202 0.00347664 0.18164015 0.02356296 -0.99731619
14 -0.00569906 -0.00683199 -0.01766467 -0.01928039 -0.00117097
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00569906 -0.00683199 -0.01766467 -0.01928039 -0.00117097
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00663124 -0.00582672 -0.02275725 -0.01546327 0.00477688
20 -0.05419672 -0.05740753 -0.25703961 -0.22727638 0.03075159
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23 -0.05419672 -0.05740753 -0.25703961 -0.22727638 0.03075159
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25 -0.05062799 -0.06113131 -0.23450315 -0.24338994 0.00170954
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00406459 0.00158981 0.06142947 0.00976642 -0.32544300
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 0.00406459 0.00158981 0.06142947 0.00976642 -0.32544300
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00946167 0.00312188 0.13992989 0.01975313 -0.73061388
36 -0.49462579 0.54801753 -0.01188134 -0.02104339 0.14452977
37 -0.01188203 0.01751636 -0.27442026 0.26414989 0.02866232
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39 -0.53271384 0.74005828 -1.21000308 1.55395461 0.01288168
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49 -0.00569906 0.00683199 -0.01766485 0.01928022 -0.00117096
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52 -0.00569906 0.00683199 -0.01766485 0.01928022 -0.00117096
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54 -0.00663124 0.00582671 -0.02275740 0.01546305 0.00477687
55 -0.05419676 0.05740748 -0.25704182 0.22727385 0.03075160
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.05419676 0.05740748 -0.25704182 0.22727385 0.03075160
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60 -0.05062803 0.06113126 -0.23450552 0.24338764 0.00170957
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00406460 0.00158983 -0.06142956 0.00976579 0.32544306
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00946169 0.00312192 -0.13993007 0.01975170 0.73061399
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.11122014
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.73921958
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5 -0.08668725 0.57034992 0.06958364 -0.54149681 0.00000000
6 0.57034992 0.08668725 -0.54149681 -0.06958364 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.54303030
8 0.31582104 -2.07791229 -0.25339082 1.97187619 0.00000000
9 -2.07791229 -0.31582104 1.97187619 0.25339082 0.00000000
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11 -0.16440560 1.08168984 0.13982808 -1.08813598 0.00000000
12 1.08168984 0.16440560 -1.08813598 -0.13982808 0.00000000
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00036141
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16 0.00024379 -0.00160397 0.00020756 -0.00161526 0.00000000
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18 -0.00160397 -0.00024379 -0.00161526 -0.00020756 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.04021130
26 -0.12659595 0.83292511 0.10136511 -0.78881882 0.00000000
27 0.37249543 0.05661543 -0.35277050 -0.04533185 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.35312379
29 -0.05661543 0.37249543 0.04533185 -0.35277050 0.00000000
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31 -0.05671472 0.37314869 0.04524707 -0.35211074 0.00000000
32 0.83292511 0.12659595 -0.78881882 -0.10136511 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.35312379
34 0.37314869 0.05671472 -0.35211074 -0.04524707 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.78573391
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09812648
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11122015
38 0.00000000 0.00000000 0.00000000 0.00000000 0.73921964
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40 -0.08668730 0.57035022 -0.06958359 0.54149646 0.00000000
41 0.57035022 0.08668730 0.54149646 0.06958359 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.54303020
43 0.31582120 -2.07791337 0.25339066 -1.97187494 0.00000000
44 -2.07791337 -0.31582120 -1.97187494 -0.25339066 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.97398941
46 -0.16440569 1.08169045 -0.13982800 1.08813535 0.00000000
47 1.08169045 0.16440569 1.08813535 0.13982800 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.20360997
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036141
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00024379 0.00160396 0.00020756 -0.00161526 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036141
53 0.00160396 0.00024379 -0.00161526 -0.00020756 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01137575
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09488054
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00108770 -0.00715642 -0.00092133 0.00716978 0.00000000
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59 -0.00715642 -0.00108770 0.00716978 0.00092133 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04021128
61 -0.12659601 0.83292554 -0.10136505 0.78881832 0.00000000
62 0.37249562 0.05661546 0.35277028 0.04533183 0.00000000
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67 0.83292554 0.12659601 0.78881832 0.10136505 0.00000000
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69 0.37314888 0.05671475 0.35211052 0.04524705 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.78573377
11 12 13 14 15
1 2.13413061 2.10341095 0.00000000 0.00000000 -0.16637325
2 0.88274350 0.94354284 0.00000000 0.00000000 -0.10745118
3 -4.71507346 -4.79534380 0.00000000 0.00000000 0.42277079
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8 0.00000000 0.00000000 0.19893450 6.00327458 0.00000000
9 0.00000000 0.00000000 -6.00327458 0.19893450 0.00000000
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13 0.01886359 0.04094025 0.00000000 0.00000000 -0.90428417
14 0.04158061 0.04708317 0.00000000 0.00000000 -0.02046811
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18 0.00000000 0.00000000 -0.01183163 0.00039207 0.00000000
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26 0.00000000 0.00000000 -0.07788732 -2.35041662 0.00000000
27 0.00000000 0.00000000 1.05113827 -0.03483227 0.00000000
28 -0.01314802 0.00210296 0.00000000 0.00000000 -0.92304667
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31 0.00000000 0.00000000 -0.03488066 -1.05259856 0.00000000
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38 -4.71507623 4.79534108 0.00000000 0.00000000 0.42277075
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52 0.04158063 -0.04708315 0.00000000 0.00000000 -0.02046810
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60 0.66742429 -0.74701862 0.00000000 0.00000000 -0.28329002
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62 0.00000000 0.00000000 1.05113909 -0.03483229 0.00000000
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68 0.01314802 0.00210298 0.00000000 0.00000000 0.92304703
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70 0.03480651 0.00996397 0.00000000 0.00000000 2.07090386
16 17 18 19 20
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8 1.01725960 -6.03166977 0.00000000 -0.60996028 -0.00244689
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69 -1.05095709 -0.17724714 0.00000000 0.00041515 -0.10348966
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21 22 23 24 25
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.14978875
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68 0.00000000 -1.61587115 -1.69690637 -0.00300129 -0.01584071
69 -0.32066314 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.59604800 -3.81795375 -0.02880498 -0.01211208
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51617738
2 -0.48419199
3 0.24089955
4 0.25996831
5 0.39413601
6 0.45401036
7 0.45401036
8 0.50314069
9 0.50314069
10 0.65499503
11 1.08400931
12 1.16221371
13 1.79587230
14 1.79587230
15 1.79669491
16 1.85386970
17 1.85386970
18 1.88177957
19 2.06328864
20 2.06328864
21 2.06795929
22 2.06795929
23 2.06837930
24 2.06895653
25 2.06895653
26 2.08053061
27 2.08053061
28 2.25910022
29 3.03418349
30 3.09949449
31 4.41025330
32 4.41025330
33 4.45732804
34 4.45732804
35 4.48189628
36 4.53834882
37 6.05565265
38 6.05565265
39 6.05566021
40 6.05566021
41 6.05572422
42 6.05572422
43 6.05574231
44 6.05574231
45 6.05574243
46 6.05574243
47 6.05582842
48 6.05582842
49 6.05836474
50 6.06252585
51 8.10856253
52 8.11752498
53 8.11752498
54 8.12160542
55 8.12160542
56 8.12217988
57 8.12217988
58 8.12729311
59 8.12729311
60 8.17908723
61 9.62484037
62 9.66767359
63 9.69194632
64 9.69194632
65 9.71316861
66 9.71316861
67 9.73799561
68 9.74634607
69 22.33429994
70 22.61970411
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02622043
2 0.07722646
3 0.35840303
4 0.36190476
5 0.46468899
6 0.51953377
7 0.51953377
8 0.57072788
9 0.57072788
10 0.72290887
11 1.18103155
12 1.25769945
13 1.86610937
14 1.86610937
15 1.86771036
16 1.92166850
17 1.92166850
18 1.94060557
19 2.10856075
20 2.10856075
21 2.11290463
22 2.11290463
23 2.11387603
24 2.11387603
25 2.11587419
26 2.12558494
27 2.12558494
28 2.30786844
29 3.11131349
30 3.17380629
31 4.45907915
32 4.45907915
33 4.50528717
34 4.50528717
35 4.52995234
36 4.58464077
37 6.08747997
38 6.08747997
39 6.08748326
40 6.08748326
41 6.08756381
42 6.08756381
43 6.08757259
44 6.08757259
45 6.08757270
46 6.08757270
47 6.08764051
48 6.08764051
49 6.09021220
50 6.09429014
51 8.15309519
52 8.16192769
53 8.16192769
54 8.16595485
55 8.16595485
56 8.16652092
57 8.16652092
58 8.17158248
59 8.17158248
60 8.22304511
61 9.68715100
62 9.72930813
63 9.73530789
64 9.73530789
65 9.75628548
66 9.75628548
67 9.78096202
68 9.78927715
69 22.34639465
70 22.63190139
Total CPU time for UHF = 1.290 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.998 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 | 0.743840 | 20.240928 |
| 2 | 0.751926 | 20.460961 |
| 3 | 0.797234 | 21.693854 |
| 4 | 0.804649 | 21.895609 |
| 5 | 0.902923 | 24.569794 |
| 6 | 0.944549 | 25.702484 |
| 7 | 0.957486 | 26.054517 |
| 8 | 0.957486 | 26.054517 |
| 9 | 0.977919 | 26.610529 |
| 10 | 0.977919 | 26.610529 |
| 11 | 1.048753 | 28.538013 |
| 12 | 1.048753 | 28.538013 |
| 13 | 1.058439 | 28.801585 |
| 14 | 1.058439 | 28.801585 |
| 15 | 1.179382 | 32.092625 |
| 16 | 1.203198 | 32.740684 |
| 17 | 1.596850 | 43.452514 |
| 18 | 1.616739 | 43.993712 |
| 19 | 1.708020 | 46.477582 |
| 20 | 1.727918 | 47.019035 |
-------------------------------------------------------------
*** 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| -14.045902 0.713494| 0.046100 -0.754883| 0.963892 0.982521| -14.001467 -0.028194|
| 2| -13.175535 2.101439| 0.010338 -0.831455| 0.964233 0.980519| -13.165567 1.286182|
| 3| 6.555211 9.752643| -0.171545 -0.974049| 0.993481 0.970108| 6.384783 8.807710|
| 4| 7.074098 9.847930| -0.135801 -0.962837| 0.994903 0.970185| 6.938989 8.913801|
| 5| 10.724987 12.644831| -0.294505 -0.615223| 0.990028 0.977489| 10.433419 12.043458|
| 6| 12.354251 14.137234| -0.284621 -0.558855| 0.990711 0.979543| 12.072274 13.589812|
| 7| 12.354251 14.137234| -0.284621 -0.558855| 0.990711 0.979543| 12.072274 13.589812|
| 8| 13.691155 15.530297| -0.315620 -0.612968| 0.989729 0.976374| 13.378778 14.931810|
| 9| 13.691155 15.530297| -0.315620 -0.612968| 0.989729 0.976374| 13.378778 14.931810|
| 10| 17.823323 19.671352| -0.422633 -0.792680| 0.985244 0.952059| 17.406926 18.916674|
| 11| 29.497396 32.137505| 0.132865 2.356655| 0.420628 0.122392| 29.553283 32.425942|
| 12| 31.625446 34.223745| -0.638836 -0.968490| 0.833380 0.381306| 31.093053 33.854454|
| 13| 48.868175 50.779422| -0.794358 -0.974781| 0.941728 0.926550| 48.120105 49.876239|
| 14| 48.868175 50.779422| -0.794358 -0.974781| 0.941728 0.926550| 48.120105 49.876239|
| 15| 48.890559 50.822988| -0.791559 -0.899819| 0.879393 0.858605| 48.194467 50.050399|
| 16| 50.446364 52.291263| -0.910701 -1.113195| 0.941315 0.926231| 49.589107 51.260187|
| 17| 50.446364 52.291263| -0.910701 -1.113195| 0.941315 0.926231| 49.589107 51.260187|
| 18| 51.205830 52.806567| -0.502566 -0.575510| 0.670602 0.690801| 50.868808 52.409004|
| 19| 56.144944 57.376861| -0.590204 -0.646616| 0.814086 0.916787| 55.664467 56.784052|
| 20| 56.144944 57.376861| -0.590204 -0.646616| 0.814086 0.916787| 55.664467 56.784052|
| 21| 56.272038 57.495063| -0.569630 -0.669921| 0.955192 0.950393| 55.727932 56.858375|
| 22| 56.272038 57.495063| -0.569630 -0.669921| 0.955192 0.950393| 55.727932 56.858375|
| 23| 56.283468 57.521497| -0.566293 -0.664309| 0.782630 0.949817| 55.840270 56.890525|
| 24| 56.299175 57.521497| -0.564517 -0.664309| 0.954679 0.949817| 55.760242 56.890525|
| 25| 56.299175 57.575869| -0.564517 -0.805942| 0.954679 0.594198| 55.760242 57.096980|
| 26| 56.614122 57.840112| -0.524598 -0.610285| 0.927507 0.873089| 56.127553 57.307279|
| 27| 56.614122 57.840112| -0.524598 -0.610285| 0.927507 0.873089| 56.127553 57.307279|
| 28| 61.473248 62.800299| -1.081307 -1.320136| 0.810353 0.736634| 60.597008 61.827842|
| 29| 82.564338 84.663152| 0.578232 0.189845| 0.427501 0.400600| 82.811533 84.739204|
| 30| 84.341541 86.363668| 0.290030 0.019364| 0.600785 0.613812| 84.515786 86.375554|
| 31| 120.009105 121.337724| -0.681055 -0.714756| 0.688286 0.881206| 119.540344 120.707877|
| 32| 120.009105 121.337724| -0.681055 -0.714756| 0.688286 0.881206| 119.540344 120.707877|
| 33| 121.290074 122.595108| -0.735875 -0.782553| 0.801179 0.811375| 120.700507 121.960164|
| 34| 121.290074 122.595108| -0.735875 -0.782553| 0.801179 0.811375| 120.700507 121.960164|
| 35| 121.958610 123.266282| -0.491917 -0.560335| 0.796559 0.799667| 121.566768 122.818201|
| 36| 123.494762 124.754430| -0.638261 -0.684749| 0.918491 0.901956| 122.908525 124.136816|
| 37| 164.782702 165.648767| -0.768089 -0.806662| 0.959828 0.957682| 164.045468 164.876242|
| 38| 164.782702 165.648767| -0.768089 -0.806662| 0.959828 0.957682| 164.045468 164.876242|
| 39| 164.782908 165.648857| -0.768233 -0.806793| 0.959829 0.957684| 164.045535 164.876204|
| 40| 164.782908 165.648857| -0.768233 -0.806793| 0.959829 0.957684| 164.045535 164.876204|
| 41| 164.784649 165.651049| -0.762360 -0.801391| 0.949544 0.954392| 164.060755 164.886207|
| 42| 164.784649 165.651049| -0.762360 -0.801391| 0.949544 0.954392| 164.060755 164.886207|
| 43| 164.785142 165.651288| -0.769456 -0.808165| 0.960024 0.957884| 164.046446 164.877160|
| 44| 164.785142 165.651288| -0.769456 -0.808165| 0.960024 0.957884| 164.046446 164.877160|
| 45| 164.785145 165.651291| -0.769454 -0.808162| 0.960023 0.957884| 164.046451 164.877165|
| 46| 164.785145 165.651291| -0.769454 -0.808162| 0.960023 0.957884| 164.046451 164.877165|
| 47| 164.787485 165.653136| -0.762923 -0.801195| 0.958877 0.955921| 164.055935 164.887257|
| 48| 164.787485 165.653136| -0.762923 -0.801195| 0.958877 0.955921| 164.055935 164.887257|
| 49| 164.856502 165.723115| -0.757277 -0.794106| 0.957360 0.955632| 164.131515 164.964242|
| 50| 164.969731 165.834081| -0.769806 -0.803771| 0.945505 0.952386| 164.241876 165.068582|
| 51| 220.645225 221.857021| -2.068463 -2.175055| 0.843236 0.839905| 218.901022 220.030180|
| 52| 220.889106 222.097365| -2.169440 -2.263947| 0.860073 0.851104| 219.023228 220.170512|
| 53| 220.889106 222.097365| -2.169440 -2.263947| 0.860073 0.851104| 219.023228 220.170512|
| 54| 221.000140 222.206950| -2.224034 -2.319349| 0.866852 0.860047| 219.072231 220.212202|
| 55| 221.000140 222.206950| -2.224034 -2.319349| 0.866852 0.860047| 219.072231 220.212202|
| 56| 221.015772 222.222353| -2.226059 -2.321455| 0.866583 0.859760| 219.086708 220.226459|
| 57| 221.015772 222.222353| -2.226059 -2.321455| 0.866583 0.859760| 219.086708 220.226459|
| 58| 221.154910 222.360085| -2.200132 -2.294825| 0.864641 0.856683| 219.252587 220.394149|
| 59| 221.154910 222.360085| -2.200132 -2.294825| 0.864641 0.856683| 219.252587 220.394149|
| 60| 222.564300 223.760455| -2.305750 -2.445885| 0.792234 0.745005| 220.737606 221.938259|
| 61| 261.905247 263.600805| -2.319119 -2.709859| 0.330149 0.722158| 261.139592 261.643858|
| 62| 263.070798 264.747959| -2.832776 -3.012497| 0.839946 0.779768| 260.691419 262.398911|
| 63| 263.731293 264.911221| -1.687639 -1.750677| 0.921639 0.916273| 262.175899 263.307123|
| 64| 263.731293 264.911221| -1.687639 -1.750677| 0.921639 0.916273| 262.175899 263.307123|
| 65| 264.308781 265.482050| -1.741340 -1.813479| 0.884243 0.841094| 262.769013 263.956744|
| 66| 264.308781 265.482050| -1.741340 -1.813479| 0.884243 0.841094| 262.769013 263.956744|
| 67| 264.984358 266.153533| -1.703444 -1.777586| 0.858046 0.870967| 263.522724 264.605314|
| 68| 265.211585 266.379799| -1.698479 -1.785394| 0.882790 0.852853| 263.712185 264.857121|
| 69| 607.747257 608.076371| -0.881790 -0.885063| 0.971137 0.970917| 606.890918 607.217049|
| 70| 615.513500 615.845405| -1.209192 -1.215526| 0.944606 0.943974| 614.371290 614.697981|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.028194 eV
UG0W0 HOMO-LUMO gap : -0.028194 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027355 au
RPA@UG0W0 correlation energy: -0.028407 au
GM@UG0W0 total energy : -1.053328 au
GM@UG0W0 correlation energy: -0.054380 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.021327 | 0.580327 |
| 2 | 0.024115 | 0.656211 |
| 3 | 0.334582 | 9.104444 |
| 4 | 0.337994 | 9.197285 |
| 5 | 0.457689 | 12.454350 |
| 6 | 0.459897 | 12.514427 |
| 7 | 0.580329 | 15.791553 |
| 8 | 0.592917 | 16.134099 |
| 9 | 0.592917 | 16.134099 |
| 10 | 0.598210 | 16.278124 |
| 11 | 0.598210 | 16.278124 |
| 12 | 0.599909 | 16.324342 |
| 13 | 0.662293 | 18.021903 |
| 14 | 0.663326 | 18.050028 |
| 15 | 0.845376 | 23.003854 |
| 16 | 0.845376 | 23.003854 |
| 17 | 0.851637 | 23.174215 |
| 18 | 0.851637 | 23.174215 |
| 19 | 0.910200 | 24.767790 |
| 20 | 0.934196 | 25.420772 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.580327 eV f = 0.0000 <S**2> = 0.0039
-------------------------------------------------------------
1A -> 2B = 0.570664
1A -> 4B = -0.261855
2A -> 1B = -0.716863
2A -> 3B = 0.287315
-------------------------------------------------------------
Excitation n. 2: 0.656211 eV f = 0.0000 <S**2> = 1.9967
-------------------------------------------------------------
1A -> 1B = 0.653011
1A -> 3B = -0.271992
2A -> 2B = -0.640392
2A -> 4B = 0.283437
-------------------------------------------------------------
Excitation n. 3: 9.104444 eV f = 0.0000 <S**2> = 0.2156
-------------------------------------------------------------
1A -> 1B = -0.721908
1A -> 5B = -0.154763
2A -> 2B = -0.665569
-------------------------------------------------------------
Excitation n. 4: 9.197285 eV f = 0.0000 <S**2> = 0.2394
-------------------------------------------------------------
1A -> 2B = -0.692461
1A -> 4B = 0.157213
2A -> 1B = -0.673372
2A -> 3B = -0.123313
2A -> 5B = -0.157176
-------------------------------------------------------------
Excitation n. 5: 12.454350 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 1B = 0.214303
1A -> 3B = 0.598465
2A -> 2B = -0.345945
2A -> 4B = -0.672604
-------------------------------------------------------------
Excitation n. 6: 12.514427 eV f = 0.0000 <S**2> = 0.9679
-------------------------------------------------------------
1A -> 2B = 0.400723
1A -> 4B = 0.554504
2A -> 1B = -0.169812
2A -> 3B = -0.691073
-------------------------------------------------------------
Excitation n. 7: 15.791553 eV f = 0.0000 <S**2> = 0.9181
-------------------------------------------------------------
1A -> 2B = -0.158928
1A -> 4B = 0.178075
1A -> 10B = 0.329812
2A -> 3B = 0.188177
2A -> 5B = 0.890163
-------------------------------------------------------------
Excitation n. 8: 16.134099 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.325218
1A -> 9B = 0.491929
2A -> 6B = -0.458925
2A -> 7B = 0.660584
-------------------------------------------------------------
Excitation n. 9: 16.134099 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.491929
1A -> 9B = -0.325218
2A -> 6B = -0.660584
2A -> 7B = -0.458925
-------------------------------------------------------------
Excitation n. 10: 16.278124 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.524499
1A -> 7B = -0.503772
2A -> 8B = -0.502933
2A -> 9B = -0.461265
-------------------------------------------------------------
Excitation n. 11: 16.278124 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.503772
1A -> 7B = 0.524499
2A -> 8B = -0.461265
2A -> 9B = 0.502933
-------------------------------------------------------------
Excitation n. 12: 16.324342 eV f = 0.0000 <S**2> = 0.9106
-------------------------------------------------------------
1A -> 3B = -0.249599
1A -> 5B = -0.857408
2A -> 2B = 0.150019
2A -> 4B = -0.179950
2A -> 10B = -0.374891
-------------------------------------------------------------
Excitation n. 13: 18.021903 eV f = 0.0000 <S**2> = 0.8952
-------------------------------------------------------------
1A -> 3B = -0.701207
1A -> 5B = 0.292331
2A -> 4B = -0.640686
-------------------------------------------------------------
Excitation n. 14: 18.050028 eV f = 0.0000 <S**2> = 0.8902
-------------------------------------------------------------
1A -> 4B = -0.741905
2A -> 3B = -0.613806
2A -> 5B = 0.249363
-------------------------------------------------------------
Excitation n. 15: 23.003854 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.678614
2A -> 9B = -0.724024
-------------------------------------------------------------
Excitation n. 16: 23.003854 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.678614
2A -> 8B = 0.724024
-------------------------------------------------------------
Excitation n. 17: 23.174215 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.596859
1A -> 9B = -0.540744
2A -> 6B = 0.429662
2A -> 7B = 0.407673
-------------------------------------------------------------
Excitation n. 18: 23.174215 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.540744
1A -> 9B = 0.596859
2A -> 6B = 0.407673
2A -> 7B = -0.429662
-------------------------------------------------------------
Excitation n. 19: 24.767790 eV f = 0.0000 <S**2> = 0.9943
-------------------------------------------------------------
1A -> 5B = 0.383121
2A -> 10B = -0.917149
-------------------------------------------------------------
Excitation n. 20: 25.420772 eV f = 0.0000 <S**2> = 0.9944
-------------------------------------------------------------
1A -> 10B = 0.936543
2A -> 5B = -0.330318
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 = -0.9989480071
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.536 seconds
Total CPU time for QuAcK = 17.889 seconds
Reference in New Issue Copy Permalink