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sfBSE/output/H2/SF-BSE/h2_sf_bse_71.out

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H2 output
2021-01-19 14:09:55 +01:00
204 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.421494 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 7.5589045018
------------------
Nuclear repulsion energy = 0.1322943027
------------------
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 = 0.674 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9937570660 | -0.6217308522 | 1.000000 |
| 2 | -0.9992615197 | -0.6246818343 | 0.009329 |
| 3 | -0.9997850094 | -0.6250049370 | 0.003779 |
| 4 | -0.9998539421 | -0.6250901136 | 0.001507 |
| 5 | -0.9998640689 | -0.6251214197 | 0.000596 |
| 6 | -0.9998656023 | -0.6251337358 | 0.000235 |
| 7 | -0.9998658365 | -0.6251386326 | 0.000093 |
| 8 | -0.9998658724 | -0.6251405795 | 0.000036 |
| 9 | -0.9998658779 | -0.6251413523 | 0.000014 |
| 10 | -0.9998658787 | -0.6251416587 | 0.000006 |
| 11 | -0.9998658789 | -0.6251417800 | 0.000002 |
| 12 | -0.9998658789 | -0.6251418280 | 0.000001 |
| 13 | -0.9998658789 | -0.6251418470 | 0.000000 |
| 14 | -0.9998658789 | -0.6251418545 | 0.000000 |
| 15 | -0.9998658789 | -0.6251418574 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2644147918 au
One-electron a energy: -1.2644147918 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0001863821 au
Kinetic a energy: 1.0001863821 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2646011739 au
Potential a energy: -2.2646011739 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1322546103 au
Two-electron aa energy: 0.1322546103 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7573964677 au
Hartree aa energy: 0.7573964677 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6251418574 au
Exchange a energy: -0.6251418574 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1321601815 au
Nuclear repulsion: 0.1322943027 au
UHF energy: -0.9998658789 au
-------------------------------------------------
UHF HOMO a energy: -13.534012 eV
UHF LUMO a energy: 5.889306 eV
UHF HOMOa-LUMOa gap: 19.423318 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.938340 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 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.71119657 -0.71852631 0.01829814 0.08406549 -0.07267857
2 -0.00354801 0.00344495 0.15295576 0.18180200 0.00924050
3 -0.00627797 0.00454564 -1.68867381 -1.94772106 -0.11330389
4 -0.00225001 0.00156133 1.29467268 1.51119210 0.20367588
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00002954 0.00005426 0.06014404 -0.08520663 -0.53264359
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00000575 -0.00009403 -0.21724438 0.30779313 1.92350668
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00040871 0.00046238 0.10678852 -0.15606391 -1.06214160
14 0.00052146 -0.00049751 0.01609968 0.01760080 -0.00000575
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052146 -0.00049751 0.01609968 0.01760080 -0.00000575
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00053133 -0.00048819 0.01538600 0.01850090 0.00017368
20 0.00077764 -0.00056791 0.17830880 0.20828593 0.00447321
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00077764 -0.00056791 0.17830880 0.20828593 0.00447321
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00078911 -0.00055300 0.18183743 0.20380851 0.00385684
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00001005 0.00002604 0.03940845 -0.05572642 -0.34733420
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 0.00001005 0.00002604 0.03940845 -0.05572642 -0.34733420
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00002103 0.00005686 0.08828293 -0.12481278 -0.77669420
36 0.71119743 0.71852525 0.01829799 -0.08406537 -0.07267836
37 -0.00354803 -0.00344496 0.15295576 -0.18180200 0.00924041
38 -0.00627804 -0.00454575 -1.68867380 1.94772106 -0.11330306
39 -0.00224980 -0.00156108 1.29467268 -1.51119214 0.20367491
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00002956 0.00005423 -0.06014403 -0.08520672 0.53264463
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000583 -0.00009393 0.21724436 0.30779344 -1.92351042
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00040878 0.00046230 -0.10678851 -0.15606408 1.06214387
49 0.00052146 0.00049751 0.01609968 -0.01760080 -0.00000575
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052146 0.00049751 0.01609968 -0.01760080 -0.00000575
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00053133 0.00048819 0.01538600 -0.01850090 0.00017367
55 0.00077765 0.00056792 0.17830880 -0.20828593 0.00447314
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00077765 0.00056792 0.17830880 -0.20828593 0.00447314
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00078911 0.00055300 0.18183743 -0.20380851 0.00385678
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00001006 0.00002602 -0.03940845 -0.05572648 0.34733487
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 -0.00001006 0.00002602 -0.03940845 -0.05572648 0.34733487
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00002106 0.00005681 -0.08828293 -0.12481291 0.77669571
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10663945
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01592889
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.17046282
4 0.00000000 0.00000000 0.00000000 0.00000000 0.31579267
5 -0.42457505 -0.29816735 -0.51347615 -0.03982064 0.00000000
6 -0.29816735 0.42457505 0.03982064 -0.51347615 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48027081
8 1.53268300 1.07636103 1.85345529 0.14373751 0.00000000
9 1.07636103 -1.53268300 -0.14373751 1.85345529 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.73227592
11 -0.86731150 -0.60908896 -1.05481633 -0.08180217 0.00000000
12 -0.60908896 0.86731150 0.08180217 -1.05481633 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.03213853
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036596
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00002050 0.00001440 -0.00002315 -0.00000180 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036596
18 0.00001440 -0.00002050 0.00000180 -0.00002315 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00033360
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00704064
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00008572 -0.00006020 0.00009521 0.00000738 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00704064
24 -0.00006020 0.00008572 -0.00000738 0.00009521 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00390063
26 -0.61800074 -0.43400488 -0.74709512 -0.05793805 0.00000000
27 -0.19409289 0.27637833 0.02591069 -0.33411109 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31153948
29 -0.27637833 -0.19409289 -0.33411109 -0.02591069 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.27638238 -0.19409572 -0.33410651 -0.02591033 0.00000000
32 -0.43400488 0.61800074 0.05793805 -0.74709512 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31153948
34 -0.19409572 0.27638238 0.02591033 -0.33410651 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69648202
36 0.00000000 0.00000000 0.00000000 0.00000000 0.10663967
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01592892
38 0.00000000 0.00000000 0.00000000 0.00000000 0.17046312
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.31579313
40 -0.42458953 -0.29817752 0.51345833 0.03981926 0.00000000
41 -0.29817752 0.42458953 -0.03981926 0.51345833 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48026959
43 1.53273525 1.07639772 -1.85339094 -0.14373252 0.00000000
44 1.07639772 -1.53273525 0.14373252 -1.85339094 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.73227149
46 -0.86734127 -0.60910987 1.05477995 0.08179935 0.00000000
47 -0.60910987 0.86734127 -0.08179935 1.05477995 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03213613
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00036596
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00002050 -0.00001440 -0.00002315 -0.00000180 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00036596
53 -0.00001440 0.00002050 0.00000180 -0.00002315 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00033361
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.00704065
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00008572 0.00006020 0.00009522 0.00000738 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.00704065
59 0.00006020 -0.00008572 -0.00000738 0.00009522 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00390064
61 -0.61802180 -0.43401968 0.74706918 0.05793604 0.00000000
62 -0.19409950 0.27638775 -0.02590979 0.33409949 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31153868
64 -0.27638775 -0.19409950 0.33409949 0.02590979 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.27639180 -0.19410234 0.33409490 0.02590943 0.00000000
67 -0.43401968 0.61802180 -0.05793604 0.74706918 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31153868
69 -0.19410234 0.27639180 -0.02590943 0.33409490 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69648023
11 12 13 14 15
1 -2.02982679 2.06929687 0.04830592 0.00000000 0.00000000
2 -0.90760421 0.94552958 0.08368911 0.00000000 0.00000000
3 4.66460162 -4.92138196 -0.24901995 0.00000000 0.00000000
4 -0.41351391 0.61407427 0.09658095 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.94526231 -1.28355560
6 0.00000000 0.00000000 0.00000000 1.28355560 0.94526231
7 -0.01623679 -0.03252414 -1.59870270 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -3.58901291 4.87345954
9 0.00000000 0.00000000 0.00000000 -4.87345954 -3.58901291
10 0.06386424 0.12516734 6.06339813 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.68434978 -0.92926691
12 0.00000000 0.00000000 0.00000000 0.92926691 0.68434978
13 0.04156924 0.04838296 -1.14453954 0.00000000 0.00000000
14 -0.04297163 0.04245119 -0.00073588 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00007899 0.00010726
17 -0.04297163 0.04245119 -0.00073588 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00010726 -0.00007899
19 -0.04032287 0.04586019 -0.00016697 0.00000000 0.00000000
20 -0.66738045 0.70584989 0.02505428 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00049959 -0.00067838
23 -0.66738045 0.70584989 0.02505428 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00067838 0.00049959
25 -0.68171695 0.68747630 0.02180894 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 1.39703383 -1.89700845
27 0.00000000 0.00000000 0.00000000 0.84836797 0.62477252
28 -0.01149668 -0.02271555 -1.05762576 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.62477252 -0.84836797
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.62477707 -0.84837414
32 0.00000000 0.00000000 0.00000000 1.89700845 1.39703383
33 -0.01149668 -0.02271555 -1.05762576 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.84837414 0.62477707
35 -0.02615998 -0.05137101 -2.36494658 0.00000000 0.00000000
36 -2.02984394 -2.06928009 0.04830579 0.00000000 0.00000000
37 -0.90761204 -0.94552207 0.08368891 0.00000000 0.00000000
38 4.66464228 4.92134331 -0.24901929 0.00000000 0.00000000
39 -0.41351899 -0.61407085 0.09658069 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.94528301 -1.28358372
41 0.00000000 0.00000000 0.00000000 1.28358372 0.94528301
42 0.01623653 -0.03252432 1.59870511 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -3.58909157 4.87356636
44 0.00000000 0.00000000 0.00000000 -4.87356636 -3.58909157
45 -0.06386324 0.12516800 -6.06340731 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.68436483 -0.92928735
47 0.00000000 0.00000000 0.00000000 0.92928735 0.68436483
48 -0.04156884 0.04838326 1.14454137 0.00000000 0.00000000
49 -0.04297198 -0.04245084 -0.00073588 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00007899 -0.00010726
52 -0.04297198 -0.04245084 -0.00073588 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00010726 0.00007899
54 -0.04032325 -0.04585985 -0.00016698 0.00000000 0.00000000
55 -0.66738627 -0.70584435 0.02505420 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00049959 0.00067839
58 -0.66738627 -0.70584435 0.02505420 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00067839 -0.00049959
60 -0.68172262 -0.68747063 0.02180887 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.39706442 -1.89705000
62 0.00000000 0.00000000 0.00000000 0.84838655 0.62478620
63 0.01149649 -0.02271568 1.05762734 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.62478620 -0.84838655
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.62479075 -0.84839272
67 0.00000000 0.00000000 0.00000000 1.89705000 1.39706442
68 0.01149649 -0.02271568 1.05762734 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.84839272 0.62479075
70 0.02615957 -0.05137129 2.36495013 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.05456064 0.00000000 0.00000000
2 0.00000000 0.00000000 0.12367878 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.34701381 0.00000000 0.00000000
4 0.00000000 0.00000000 0.15742486 0.00000000 0.00000000
5 0.29767811 1.56504160 0.00000000 0.00023271 -0.00161415
6 1.56504160 -0.29767811 0.00000000 -0.00161415 -0.00023271
7 0.00000000 0.00000000 1.58700627 0.00000000 0.00000000
8 -1.13050194 -5.94360999 0.00000000 -0.00090168 0.00625439
9 -5.94360999 1.13050194 0.00000000 0.00625439 0.00090168
10 0.00000000 0.00000000 -6.03820166 0.00000000 0.00000000
11 0.21612386 1.13627042 0.00000000 0.00020216 -0.00140227
12 1.13627042 -0.21612386 0.00000000 -0.00140227 -0.00020216
13 0.00000000 0.00000000 1.18350229 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00327152 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00002585 0.00013592 0.00000000 0.01478441 -0.10255060
17 0.00000000 0.00000000 -0.00327152 0.00000000 0.00000000
18 0.00013592 -0.00002585 0.00000000 -0.10255060 -0.01478441
19 0.00000000 0.00000000 0.00231438 0.00000000 0.00000000
20 0.00000000 0.00000000 0.04291984 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00016615 -0.00087354 0.00000000 -0.10853272 0.75282665
23 0.00000000 0.00000000 0.04291984 0.00000000 0.00000000
24 -0.00087354 0.00016615 0.00000000 0.75282665 0.10853272
25 0.00000000 0.00000000 0.00606785 0.00000000 0.00000000
26 0.43985915 2.31255792 0.00000000 0.00033836 -0.00234703
27 1.03420734 -0.19671099 0.00000000 -0.00104962 -0.00015132
28 0.00000000 0.00000000 1.04706465 0.00000000 0.00000000
29 0.19671099 1.03420734 0.00000000 0.00015132 -0.00104962
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.19670947 1.03419933 0.00000000 0.00015084 -0.00104632
32 2.31255792 -0.43985915 0.00000000 -0.00234703 -0.00033836
33 0.00000000 0.00000000 1.04706465 0.00000000 0.00000000
34 1.03419933 -0.19670947 0.00000000 -0.00104632 -0.00015084
35 0.00000000 0.00000000 2.34100656 0.00000000 0.00000000
36 0.00000000 0.00000000 -0.05456070 0.00000000 0.00000000
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51 0.00004392 -0.00007023 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.11461239 3.50518215 -3.51443698
53 0.00007023 0.00004392 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.12044216 3.51194017 -3.50628987
55 0.00000000 0.00000000 -0.18176683 3.26595500 -3.28056666
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57 -0.00003495 0.00005589 0.00000000 0.00000000 0.00000000
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59 -0.00005589 -0.00003495 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.18682320 3.25457168 -3.29422312
61 1.91112616 -3.05586434 0.00000000 0.00000000 0.00000000
62 1.36662408 0.85468160 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.58959929 0.05237549 0.07352203
64 0.85468160 -1.36662408 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.85468579 -1.36663078 0.00000000 0.00000000 0.00000000
67 3.05586434 1.91112616 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.58959929 0.05237549 0.07352203
69 1.36663078 0.85468579 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.55529585 0.11907895 0.16673317
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49844257 -0.53134814 0.07109596 -0.02260877 -0.06719926
2 -0.01701135 -0.01215933 -0.23983994 -0.26929110 0.03106684
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20 -0.05781425 -0.05462206 -0.21443299 -0.24759282 0.01733917
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11 12 13 14 15
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16 17 18 19 20
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57 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
58 -0.50723188 0.00017179 -0.08203225 0.21047460 0.20864067
59 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00027237 0.00474363
61 62 63 64 65
1 -9.99185940 10.03014313 -3.36639696 0.00000000 0.00000000
2 2.28088222 -2.27153344 0.72160476 0.00000000 0.00000000
3 6.54285730 -6.62137070 2.27584358 0.00000000 0.00000000
4 2.67892242 -2.64237671 0.87270056 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.70140594 -0.65290934
6 0.00000000 0.00000000 0.00000000 0.65290934 0.70140594
7 -0.27413101 -0.26171437 0.90188633 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -4.66994531 4.34705598
9 0.00000000 0.00000000 0.00000000 -4.34705598 -4.66994531
10 1.95078472 1.86259245 -6.01708343 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.34492405 -0.32107532
12 0.00000000 0.00000000 0.00000000 0.32107532 0.34492405
13 -0.12554035 -0.11859983 0.44574447 0.00000000 0.00000000
14 0.39539398 -0.39234500 0.14463309 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00006043 -0.00005625
17 0.39539398 -0.39234500 0.14463309 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00005625 0.00006043
19 0.38599732 -0.40276078 0.14196566 0.00000000 0.00000000
20 -0.64378007 0.64661123 -0.22974371 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00004447 -0.00004777
25 -0.63554329 0.65579996 -0.22725457 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.62021122 -2.43904459
27 0.00000000 0.00000000 0.00000000 1.09077390 1.17179408
28 -0.49748829 -0.47524990 1.50999265 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.17178834 -1.09076856
32 0.00000000 0.00000000 0.00000000 2.43904459 2.62021122
33 -0.49748829 -0.47524990 1.50999265 0.00000000 0.00000000
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35 -1.11093834 -1.06101134 3.37696448 0.00000000 0.00000000
36 -9.99258375 -10.02944190 -3.36633770 0.00000000 0.00000000
37 2.28104609 2.27137318 0.72159180 0.00000000 0.00000000
38 6.54333578 6.62091184 2.27580375 0.00000000 0.00000000
39 2.67911312 2.64218858 0.87268527 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.70149699 -0.65299409
41 0.00000000 0.00000000 0.00000000 0.65299409 0.70149699
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00006042 0.00005624
52 0.39542236 0.39231730 0.14463067 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00005624 -0.00006042
54 0.38602645 0.40273374 0.14196315 0.00000000 0.00000000
55 -0.64382682 -0.64656612 -0.22973977 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00004777 -0.00004446
58 -0.64382682 -0.64656612 -0.22973977 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00004446 0.00004777
60 -0.63559072 -0.65575542 -0.22725055 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.62055058 -2.43936049
62 0.00000000 0.00000000 0.00000000 1.09091517 1.17194585
63 0.49745799 -0.47529133 -1.51000087 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.17194585 -1.09091518
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.17194011 -1.09090983
67 0.00000000 0.00000000 0.00000000 2.43936049 2.62055058
68 0.49745799 -0.47529133 -1.51000087 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.09090983 1.17194010
70 1.11087072 -1.06110386 -3.37698287 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 3.15002177 54.09925076 54.21289059
2 0.00000000 0.00000000 -0.64058498 -26.24286591 -26.25693194
3 0.00000000 0.00000000 -2.19032415 -31.82375707 -32.02701929
4 0.00000000 0.00000000 -0.78066195 -15.26710633 -15.17885227
5 0.47969903 -0.83363091 0.00000000 0.00000000 0.00000000
6 0.83363091 0.47969903 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.95885800 -0.07167794 0.09960100
8 -3.18834605 5.54077385 0.00000000 0.00000000 0.00000000
9 -5.54077385 -3.18834605 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.22868180 0.26684305 -0.37154125
11 0.23603630 -0.41018877 0.00000000 0.00000000 0.00000000
12 0.41018877 0.23603630 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.47896826 -0.05878570 0.07846233
14 0.00000000 0.00000000 -0.14033064 3.50507634 3.51435408
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00004057 0.00007051 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.14033064 3.50507634 3.51435408
18 -0.00007051 -0.00004057 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.14675623 3.51183736 3.50620401
20 0.00000000 0.00000000 0.22183723 3.26570284 3.28033832
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23 0.00000000 0.00000000 0.22183723 3.26570284 3.28033832
24 0.00005587 0.00003215 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.22742037 3.25432023 3.29399235
26 1.78825520 -3.10766695 0.00000000 0.00000000 0.00000000
27 1.38979091 0.79973204 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.55382202 -0.05237337 0.07351867
29 0.79973204 -1.38979091 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.79973581 -1.38979746 0.00000000 0.00000000 0.00000000
32 3.10766695 1.78825520 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.55382202 -0.05237337 0.07351867
34 1.38979746 0.79973581 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.47539108 -0.11907379 0.16672469
36 0.00000000 0.00000000 -3.15001995 54.09942708 -54.21271465
37 0.00000000 0.00000000 0.64058427 -26.24295131 26.25684659
38 0.00000000 0.00000000 2.19032343 -31.82386124 32.02691580
39 0.00000000 0.00000000 0.78066126 -15.26715570 15.17880262
40 -0.47963725 0.83352355 0.00000000 0.00000000 0.00000000
41 -0.83352355 -0.47963725 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.95885156 0.07167762 0.09960123
43 3.18793464 -5.54005889 0.00000000 0.00000000 0.00000000
44 5.54005889 3.18793464 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.22863845 -0.26684185 -0.37154210
46 -0.23600591 0.41013597 0.00000000 0.00000000 0.00000000
47 -0.41013597 -0.23600591 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.47896509 0.05878545 0.07846252
49 0.00000000 0.00000000 0.14033063 3.50508777 -3.51434268
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00004058 0.00007052 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.14033063 3.50508777 -3.51434268
53 -0.00007052 -0.00004058 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.14675623 3.51184877 -3.50619259
55 0.00000000 0.00000000 -0.22183720 3.26571351 -3.28032770
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00003216 -0.00005588 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.22183720 3.26571351 -3.28032770
59 0.00005588 0.00003216 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.22742035 3.25433094 -3.29398177
61 -1.78802436 3.10726579 0.00000000 0.00000000 0.00000000
62 -1.38961151 -0.79962880 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.55381112 0.05237314 0.07351884
64 -0.79962880 1.38961151 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.79963257 1.38961806 0.00000000 0.00000000 0.00000000
67 -3.10726579 -1.78802436 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.55381112 0.05237314 0.07351884
69 -1.38961806 -0.79963257 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.47536671 0.11907325 0.16672507
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50253978
2 -0.49736579
3 0.21642799
4 0.26610092
5 0.46914111
6 0.47720682
7 0.47720682
8 0.47953266
9 0.47953266
10 0.50345844
11 1.12242732
12 1.12761262
13 1.80675317
14 1.82367062
15 1.82367062
16 1.82747380
17 1.82747380
18 1.86092903
19 2.06817066
20 2.06817066
21 2.06818335
22 2.06818335
23 2.06818357
24 2.06818357
25 2.06818890
26 2.06818890
27 2.06891998
28 2.06970131
29 3.05526532
30 3.05837611
31 4.41066650
32 4.42888866
33 4.42888866
34 4.43278940
35 4.43278940
36 4.46649030
37 6.05507607
38 6.05507607
39 6.05507646
40 6.05507646
41 6.05507759
42 6.05507759
43 6.05507775
44 6.05507775
45 6.05507950
46 6.05507950
47 6.05507966
48 6.05507966
49 6.05510549
50 6.05512204
51 8.12093697
52 8.12093697
53 8.12094086
54 8.12094086
55 8.12094110
56 8.12094110
57 8.12094111
58 8.12094111
59 8.12134303
60 8.12160036
61 9.63371216
62 9.63712419
63 9.69328698
64 9.69931195
65 9.69931195
66 9.70121134
67 9.70121134
68 9.72259977
69 22.38615947
70 22.44327754
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03448337
2 0.05869166
3 0.33737584
4 0.36783086
5 0.53597656
6 0.54349841
7 0.54349841
8 0.54591337
9 0.54591337
10 0.57218029
11 1.21830492
12 1.22204651
13 1.87614768
14 1.89262160
15 1.89262160
16 1.89632709
17 1.89632709
18 1.92890407
19 2.11297393
20 2.11297393
21 2.11298009
22 2.11298009
23 2.11298101
24 2.11298101
25 2.11298122
26 2.11298122
27 2.11375646
28 2.11449948
29 3.13096189
30 3.13407142
31 4.45922081
32 4.47713124
33 4.47713124
34 4.48096291
35 4.48096291
36 4.51411640
37 6.08678957
38 6.08678957
39 6.08678974
40 6.08678974
41 6.08679109
42 6.08679109
43 6.08679126
44 6.08679126
45 6.08679328
46 6.08679328
47 6.08679345
48 6.08679345
49 6.08681909
50 6.08683446
51 8.16509586
52 8.16509586
53 8.16509868
54 8.16509868
55 8.16509911
56 8.16509911
57 8.16509936
58 8.16509936
59 8.16550206
60 8.16575228
61 9.69430004
62 9.69765839
63 9.73783255
64 9.74238191
65 9.74238191
66 9.74425965
67 9.74425965
68 9.76684390
69 22.39816340
70 22.45530338
Total CPU time for UHF = 1.244 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.278 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 | 0.730377 | 19.874579 |
| 2 | 0.734132 | 19.976758 |
| 3 | 0.794437 | 21.617730 |
| 4 | 0.797879 | 21.711387 |
| 5 | 0.978109 | 26.615701 |
| 6 | 0.978109 | 26.615701 |
| 7 | 0.978301 | 26.620938 |
| 8 | 0.978301 | 26.620938 |
| 9 | 0.981755 | 26.714923 |
| 10 | 0.985344 | 26.812571 |
| 11 | 1.040225 | 28.305976 |
| 12 | 1.040225 | 28.305976 |
| 13 | 1.043858 | 28.404817 |
| 14 | 1.043858 | 28.404817 |
| 15 | 1.051498 | 28.612705 |
| 16 | 1.055160 | 28.712376 |
| 17 | 1.625233 | 44.224829 |
| 18 | 1.625533 | 44.233000 |
| 19 | 1.701784 | 46.307895 |
| 20 | 1.702086 | 46.316110 |
-------------------------------------------------------------
*** 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| -13.674804 0.938340| 0.012136 -0.681303| 0.964774 0.984380| -13.663095 0.267679|
| 2| -13.534012 1.597081| 0.007717 -0.809148| 0.964506 0.981272| -13.526569 0.803087|
| 3| 5.889306 9.180464| -0.140420 -1.041021| 0.994528 0.968614| 5.749654 8.172117|
| 4| 7.240975 10.009187| -0.138810 -0.916650| 0.994818 0.971112| 7.102884 9.119017|
| 5| 12.765980 14.584665| -0.275720 -0.571578| 0.991005 0.977977| 12.492740 14.025674|
| 6| 12.985459 14.789345| -0.280309 -0.562488| 0.990936 0.978921| 12.707691 14.238713|
| 7| 12.985459 14.789345| -0.280309 -0.562488| 0.990936 0.978921| 12.707691 14.238713|
| 8| 13.048748 14.855059| -0.282396 -0.565511| 0.990866 0.978785| 12.768932 14.301546|
| 9| 13.048748 14.855059| -0.282396 -0.565511| 0.990866 0.978785| 12.768932 14.301546|
| 10| 13.699802 15.569819| -0.305675 -0.626093| 0.990059 0.974464| 13.397166 14.959714|
| 11| 30.542803 33.151765| -0.504820 -0.345328| 0.809841 0.600444| 30.133979 32.944415|
| 12| 30.683902 33.253579| -0.528661 -0.412812| 0.819238 0.618894| 30.250803 32.998093|
| 13| 49.164258 51.052579| -0.828161 -1.001693| 0.938726 0.927343| 48.386842 50.123666|
| 14| 49.624605 51.500857| -0.844992 -1.037296| 0.948841 0.933125| 48.822842 50.532930|
| 15| 49.624605 51.500857| -0.844992 -1.037296| 0.948841 0.933125| 48.822842 50.532930|
| 16| 49.728095 51.601688| -0.849551 -1.043662| 0.948213 0.932499| 48.922540 50.628475|
| 17| 49.728095 51.601688| -0.849551 -1.043662| 0.948213 0.932499| 48.922540 50.628475|
| 18| 50.638458 52.488153| -0.852181 -1.193489| 0.709858 0.840737| 50.033531 51.484743|
| 19| 56.277790 57.496949| -0.573354 -0.663265| 0.939043 0.944645| 55.739386 56.870399|
| 20| 56.277790 57.496949| -0.573354 -0.663265| 0.939043 0.944645| 55.739386 56.870399|
| 21| 56.278136 57.497117| -0.554211 -0.660707| 0.955871 0.944822| 55.748382 56.872866|
| 22| 56.278136 57.497117| -0.554211 -0.660707| 0.955871 0.944822| 55.748382 56.872866|
| 23| 56.278142 57.497142| -0.554077 -0.654126| 0.955862 0.951109| 55.748520 56.874997|
| 24| 56.278142 57.497142| -0.554077 -0.654126| 0.955862 0.951109| 55.748520 56.874997|
| 25| 56.278287 57.497148| -0.569824 -0.653988| 0.939784 0.951100| 55.742775 56.875140|
| 26| 56.278287 57.497148| -0.569824 -0.653988| 0.939784 0.951100| 55.742775 56.875140|
| 27| 56.298180 57.518243| -0.579581 -0.663656| 0.930893 0.942005| 55.758652 56.893076|
| 28| 56.319441 57.538462| -0.572159 -0.659019| 0.935109 0.942374| 55.784410 56.917419|
| 29| 83.138004 85.197812| 0.422252 0.269989| 0.736700 0.725572| 83.449077 85.393709|
| 30| 83.222653 85.282427| 0.423391 0.263931| 0.738669 0.723915| 83.535399 85.473491|
| 31| 120.020349 121.341579| -0.671106 -0.704673| 0.842138 0.894365| 119.455185 120.711343|
| 32| 120.516199 121.828946| -0.720438 -0.761494| 0.705315 0.850102| 120.008064 121.181599|
| 33| 120.516199 121.828946| -0.720438 -0.761494| 0.705315 0.850102| 120.008064 121.181599|
| 34| 120.622343 121.933211| -0.752128 -0.780177| 0.629286 0.819239| 120.149040 121.294060|
| 35| 120.622343 121.933211| -0.752128 -0.780177| 0.629286 0.819239| 120.149040 121.294060|
| 36| 121.539392 122.835364| -0.686718 -0.687580| 0.797594 0.659994| 120.991669 122.381565|
| 37| 164.767012 165.629981| -0.758821 -0.797173| 0.959962 0.957942| 164.038574 164.866334|
| 38| 164.767012 165.629981| -0.758821 -0.797173| 0.959962 0.957942| 164.038574 164.866334|
| 39| 164.767023 165.629985| -0.758831 -0.797173| 0.959933 0.957942| 164.038596 164.866339|
| 40| 164.767023 165.629985| -0.758831 -0.797173| 0.959933 0.957942| 164.038596 164.866339|
| 41| 164.767054 165.630022| -0.759098 -0.797494| 0.960135 0.958013| 164.038218 164.866012|
| 42| 164.767054 165.630022| -0.759098 -0.797494| 0.960135 0.958013| 164.038218 164.866012|
| 43| 164.767058 165.630027| -0.759098 -0.797493| 0.960135 0.958013| 164.038222 164.866017|
| 44| 164.767058 165.630027| -0.759098 -0.797493| 0.960135 0.958013| 164.038222 164.866017|
| 45| 164.767106 165.630082| -0.759340 -0.797751| 0.960152 0.958033| 164.038024 164.865810|
| 46| 164.767106 165.630082| -0.759340 -0.797751| 0.960152 0.958033| 164.038024 164.865810|
| 47| 164.767110 165.630086| -0.759339 -0.797750| 0.960152 0.958033| 164.038029 164.865815|
| 48| 164.767110 165.630086| -0.759339 -0.797750| 0.960152 0.958033| 164.038029 164.865815|
| 49| 164.767813 165.630784| -0.758478 -0.796961| 0.959384 0.957800| 164.040141 164.867455|
| 50| 164.768263 165.631202| -0.758630 -0.797006| 0.959899 0.957827| 164.040055 164.867808|
| 51| 220.981951 222.183575| -2.218942 -2.312214| 0.867642 0.860717| 219.056703 220.193414|
| 52| 220.981951 222.183575| -2.218942 -2.312214| 0.867642 0.860717| 219.056703 220.193414|
| 53| 220.982057 222.183652| -2.225539 -2.312156| 0.868067 0.860715| 219.050139 220.193544|
| 54| 220.982057 222.183652| -2.225539 -2.312156| 0.868067 0.860715| 219.050139 220.193544|
| 55| 220.982063 222.183664| -2.218896 -2.319513| 0.867643 0.861620| 219.056854 220.185124|
| 56| 220.982063 222.183664| -2.218896 -2.319513| 0.867643 0.861620| 219.056854 220.185124|
| 57| 220.982063 222.183671| -2.225536 -2.319511| 0.868067 0.861620| 219.050149 220.185133|
| 58| 220.982063 222.183671| -2.225536 -2.319511| 0.868067 0.861620| 219.050149 220.185133|
| 59| 220.993000 222.194629| -2.216571 -2.308834| 0.866621 0.858168| 219.072073 220.213261|
| 60| 221.000003 222.201438| -2.217659 -2.310130| 0.866857 0.858768| 219.077610 220.217571|
| 61| 262.146660 263.795341| -2.689134 -2.760443| 0.894012 0.892613| 259.742542 261.331334|
| 62| 262.239506 263.886726| -2.696600 -2.791542| 0.893360 0.891017| 259.830472 261.399414|
| 63| 263.767774 264.979921| -1.756411 -1.895874| 0.926740 0.920991| 262.140038 263.233837|
| 64| 263.931722 265.103715| -1.700516 -1.768341| 0.928801 0.925611| 262.352281 263.466919|
| 65| 263.931722 265.103715| -1.700516 -1.768341| 0.928801 0.925611| 262.352281 263.466919|
| 66| 263.983407 265.154811| -1.704122 -1.772061| 0.928531 0.925328| 262.401076 263.515073|
| 67| 263.983407 265.154811| -1.704122 -1.772061| 0.928531 0.925328| 262.401076 263.515073|
| 68| 264.565416 265.769360| -1.818191 -1.936290| 0.921592 0.916833| 262.889786 263.994106|
| 69| 609.158427 609.485070| -0.950001 -0.953822| 0.966457 0.966197| 608.240292 608.563491|
| 70| 610.712689 611.039928| -1.009357 -1.013665| 0.962136 0.961830| 609.741550 610.064954|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.267679 eV
UG0W0 HOMO-LUMO gap : 0.267679 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028137 au
RPA@UG0W0 correlation energy: -0.028271 au
GM@UG0W0 total energy : -1.053991 au
GM@UG0W0 correlation energy: -0.054126 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.024237 | 0.659509 |
| 2 | 0.024280 | 0.660699 |
| 3 | 0.380542 | 10.355084 |
| 4 | 0.380818 | 10.362578 |
| 5 | 0.453847 | 12.349793 |
| 6 | 0.453937 | 12.352264 |
| 7 | 0.587088 | 15.975475 |
| 8 | 0.587620 | 15.989954 |
| 9 | 0.598622 | 16.289337 |
| 10 | 0.598622 | 16.289337 |
| 11 | 0.598660 | 16.290356 |
| 12 | 0.598660 | 16.290356 |
| 13 | 0.708429 | 19.277324 |
| 14 | 0.709457 | 19.305319 |
| 15 | 0.888584 | 24.179605 |
| 16 | 0.888921 | 24.188782 |
| 17 | 0.894306 | 24.335313 |
| 18 | 0.894306 | 24.335313 |
| 19 | 0.894351 | 24.336521 |
| 20 | 0.894351 | 24.336521 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.659509 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = -0.641014
1A -> 4B = 0.261734
2A -> 1B = 0.643673
2A -> 3B = -0.311619
-------------------------------------------------------------
Excitation n. 2: 0.660699 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.632599
1A -> 3B = 0.307357
2A -> 2B = 0.652509
2A -> 4B = -0.265168
-------------------------------------------------------------
Excitation n. 3: 10.355084 eV f = 0.0000 <S**2> = 0.3007
-------------------------------------------------------------
1A -> 2B = 0.608707
1A -> 4B = -0.139195
2A -> 1B = 0.756065
2A -> 3B = 0.183893
-------------------------------------------------------------
Excitation n. 4: 10.362578 eV f = 0.0000 <S**2> = 0.2910
-------------------------------------------------------------
1A -> 1B = -0.763606
1A -> 3B = -0.165606
2A -> 2B = -0.606914
2A -> 4B = 0.127185
-------------------------------------------------------------
Excitation n. 5: 12.349793 eV f = 0.0000 <S**2> = 0.9302
-------------------------------------------------------------
1A -> 1B = -0.118277
1A -> 3B = -0.659712
2A -> 2B = 0.450014
2A -> 4B = 0.565593
-------------------------------------------------------------
Excitation n. 6: 12.352264 eV f = 0.0000 <S**2> = 0.9119
-------------------------------------------------------------
1A -> 2B = -0.464273
1A -> 4B = -0.544555
2A -> 1B = 0.107415
2A -> 3B = 0.669544
-------------------------------------------------------------
Excitation n. 7: 15.975475 eV f = 0.0000 <S**2> = 0.9505
-------------------------------------------------------------
1A -> 4B = 0.376752
1A -> 10B = 0.572644
2A -> 3B = 0.315651
2A -> 5B = 0.649995
-------------------------------------------------------------
Excitation n. 8: 15.989954 eV f = 0.0000 <S**2> = 0.9474
-------------------------------------------------------------
1A -> 3B = 0.327487
1A -> 5B = 0.636497
2A -> 4B = 0.372212
2A -> 10B = 0.583550
-------------------------------------------------------------
Excitation n. 9: 16.289337 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.678226
1A -> 9B = 0.155095
2A -> 6B = -0.476927
2A -> 7B = -0.532039
-------------------------------------------------------------
Excitation n. 10: 16.289337 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.155095
1A -> 9B = -0.678226
2A -> 6B = 0.532039
2A -> 7B = -0.476927
-------------------------------------------------------------
Excitation n. 11: 16.290356 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.267923
1A -> 7B = -0.647445
2A -> 8B = 0.705069
-------------------------------------------------------------
Excitation n. 12: 16.290356 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.647445
1A -> 7B = -0.267923
2A -> 9B = -0.705069
-------------------------------------------------------------
Excitation n. 13: 19.277324 eV f = 0.0000 <S**2> = 0.8487
-------------------------------------------------------------
1A -> 3B = 0.565230
1A -> 5B = -0.352520
2A -> 4B = 0.658616
2A -> 10B = -0.346327
-------------------------------------------------------------
Excitation n. 14: 19.305319 eV f = 0.0000 <S**2> = 0.8493
-------------------------------------------------------------
1A -> 4B = -0.672861
1A -> 10B = 0.336175
2A -> 3B = -0.551904
2A -> 5B = 0.356382
-------------------------------------------------------------
Excitation n. 15: 24.179605 eV f = 0.0000 <S**2> = 0.9985
-------------------------------------------------------------
1A -> 5B = 0.673791
2A -> 10B = -0.725489
-------------------------------------------------------------
Excitation n. 16: 24.188782 eV f = 0.0000 <S**2> = 0.9982
-------------------------------------------------------------
1A -> 10B = 0.738602
2A -> 5B = -0.659232
-------------------------------------------------------------
Excitation n. 17: 24.335313 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.633171
1A -> 7B = 0.324714
2A -> 8B = 0.583444
2A -> 9B = 0.391421
-------------------------------------------------------------
Excitation n. 18: 24.335313 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.324714
1A -> 7B = -0.633171
2A -> 8B = -0.391421
2A -> 9B = 0.583444
-------------------------------------------------------------
Excitation n. 19: 24.336521 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.411930
1A -> 9B = -0.586098
2A -> 6B = -0.693724
-------------------------------------------------------------
Excitation n. 20: 24.336521 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.586098
1A -> 9B = 0.411930
2A -> 7B = -0.693724
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 = -0.9998658789
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.488 seconds
Total CPU time for QuAcK = 17.686 seconds
Reference in New Issue Copy Permalink