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sfBSE/output/H2/BSE/h2_bse_8.out
EnzoMonino 79ebaaf3aa BSE output H2
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000097 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.625921 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
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 1.6062672066
------------------
Nuclear repulsion energy = 0.6225614243
------------------
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 = 1.176 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0674163613 | -0.7362284495 | 1.000000 |
| 2 | -1.1215622988 | -0.6452806993 | 0.026304 |
| 3 | -1.1243219246 | -0.6277101113 | 0.011648 |
| 4 | -1.1249736031 | -0.6238394229 | 0.007999 |
| 5 | -1.1253182622 | -0.6227731831 | 0.006188 |
| 6 | -1.1255209326 | -0.6223854349 | 0.004789 |
| 7 | -1.1256415000 | -0.6222071645 | 0.003702 |
| 8 | -1.1257133786 | -0.6221127817 | 0.002861 |
| 9 | -1.1257562649 | -0.6220592717 | 0.002210 |
| 10 | -1.1257818638 | -0.6220280093 | 0.001708 |
| 11 | -1.1257971478 | -0.6220095106 | 0.001320 |
| 12 | -1.1258062745 | -0.6219985056 | 0.001020 |
| 13 | -1.1258117249 | -0.6219919438 | 0.000788 |
| 14 | -1.1258149800 | -0.6219880275 | 0.000609 |
| 15 | -1.1258169241 | -0.6219856891 | 0.000471 |
| 16 | -1.1258180853 | -0.6219842927 | 0.000364 |
| 17 | -1.1258187788 | -0.6219834586 | 0.000281 |
| 18 | -1.1258191930 | -0.6219829605 | 0.000217 |
| 19 | -1.1258194404 | -0.6219826630 | 0.000168 |
| 20 | -1.1258195881 | -0.6219824853 | 0.000130 |
| 21 | -1.1258196764 | -0.6219823792 | 0.000100 |
| 22 | -1.1258197291 | -0.6219823158 | 0.000078 |
| 23 | -1.1258197606 | -0.6219822779 | 0.000060 |
| 24 | -1.1258197794 | -0.6219822553 | 0.000046 |
| 25 | -1.1258197906 | -0.6219822418 | 0.000036 |
| 26 | -1.1258197973 | -0.6219822338 | 0.000028 |
| 27 | -1.1258198013 | -0.6219822289 | 0.000021 |
| 28 | -1.1258198037 | -0.6219822261 | 0.000017 |
| 29 | -1.1258198052 | -0.6219822243 | 0.000013 |
| 30 | -1.1258198060 | -0.6219822233 | 0.000010 |
| 31 | -1.1258198065 | -0.6219822227 | 0.000008 |
| 32 | -1.1258198068 | -0.6219822223 | 0.000006 |
| 33 | -1.1258198070 | -0.6219822221 | 0.000005 |
| 34 | -1.1258198071 | -0.6219822220 | 0.000004 |
| 35 | -1.1258198072 | -0.6219822219 | 0.000003 |
| 36 | -1.1258198072 | -0.6219822219 | 0.000002 |
| 37 | -1.1258198072 | -0.6219822218 | 0.000002 |
| 38 | -1.1258198073 | -0.6219822218 | 0.000001 |
| 39 | -1.1258198073 | -0.6219822218 | 0.000001 |
| 40 | -1.1258198073 | -0.6219822218 | 0.000001 |
| 41 | -1.1258198073 | -0.6219822218 | 0.000001 |
| 42 | -1.1258198073 | -0.6219822218 | 0.000000 |
| 43 | -1.1258198073 | -0.6219822218 | 0.000000 |
| 44 | -1.1258198073 | -0.6219822218 | 0.000000 |
| 45 | -1.1258198073 | -0.6219822218 | 0.000000 |
| 46 | -1.1258198073 | -0.6219822218 | 0.000000 |
| 47 | -1.1258198073 | -0.6219822218 | 0.000000 |
| 48 | -1.1258198073 | -0.6219822218 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3703634534 au
One-electron a energy: -1.1851817267 au
One-electron b energy: -1.1851817267 au
Kinetic energy: 1.0253141666 au
Kinetic a energy: 0.5126570833 au
Kinetic b energy: 0.5126570833 au
Potential energy: -3.3956776200 au
Potential a energy: -1.6978388100 au
Potential b energy: -1.6978388100 au
-------------------------------------------------
Two-electron energy: 0.6219822218 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.6219822218 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.2439644436 au
Hartree aa energy: 0.3109911109 au
Hartree ab energy: 0.6219822218 au
Hartree bb energy: 0.3109911109 au
Exchange energy: -0.6219822218 au
Exchange a energy: -0.3109911109 au
Exchange b energy: -0.3109911109 au
-------------------------------------------------
Electronic energy: -1.7483812316 au
Nuclear repulsion: 0.6225614243 au
UHF energy: -1.1258198073 au
-------------------------------------------------
UHF HOMO a energy: -15.325439 eV
UHF LUMO a energy: 3.556792 eV
UHF HOMOa-LUMOa gap: 18.882231 eV
-------------------------------------------------
UHF HOMO b energy: -15.325439 eV
UHF LUMO b energy: 3.556792 eV
UHF HOMOb-LUMOb gap : 18.882231 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 -0.78248647 -0.42975628 -0.05118756 0.00000000 0.00000000
2 0.03447680 -0.27098295 -0.18610283 0.00000000 0.00000000
3 0.12038152 0.60033484 1.59132603 0.00000000 0.00000000
4 0.12030784 -2.33208167 -1.11108017 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.32499612 -0.34860988
6 0.00000000 0.00000000 0.00000000 -0.34860988 0.32499612
7 -0.00459821 0.01654935 -0.01942707 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.16061592 1.24494463
9 0.00000000 0.00000000 0.00000000 1.24494463 -1.16061592
10 -0.01002668 -0.16294615 0.11182720 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.57468839 -0.61644444
12 0.00000000 0.00000000 0.00000000 -0.61644444 0.57468839
13 -0.01982444 -0.15735229 -0.03541963 0.00000000 0.00000000
14 -0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00082041 -0.00088002
17 -0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00088002 0.00082041
19 -0.00273270 -0.01727479 -0.01398155 0.00000000 0.00000000
20 0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00175499 -0.00188250
23 0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00188250 0.00175499
25 -0.00318350 -0.20948591 -0.18589309 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.47453588 -0.50901498
27 0.00000000 0.00000000 0.00000000 -0.22763842 0.21221890
28 -0.00020832 0.00962253 -0.01435562 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.21221890 -0.22763842
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.21141806 -0.22677940
32 0.00000000 0.00000000 0.00000000 -0.50901498 0.47453588
33 -0.00020832 0.00962253 -0.01435562 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.22677940 0.21141806
35 -0.00099360 -0.00215869 -0.04784547 0.00000000 0.00000000
36 -0.78248739 0.42975573 -0.05118758 0.00000000 0.00000000
37 0.03447670 0.27098292 -0.18610321 0.00000000 0.00000000
38 0.12038122 -0.60033382 1.59132711 0.00000000 0.00000000
39 0.12030766 2.33208097 -1.11108305 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.32499621 -0.34860997
41 0.00000000 0.00000000 0.00000000 -0.34860997 0.32499621
42 0.00459820 0.01654940 0.01942706 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 1.16061620 1.24494493
44 0.00000000 0.00000000 0.00000000 1.24494493 -1.16061620
45 0.01002671 -0.16294631 -0.11182698 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.57468871 -0.61644478
47 0.00000000 0.00000000 0.00000000 -0.61644478 0.57468871
48 0.01982444 -0.15735212 0.03541992 0.00000000 0.00000000
49 -0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00082041 0.00088002
52 -0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00088002 -0.00082041
54 -0.00273270 0.01727478 -0.01398158 0.00000000 0.00000000
55 0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00175500 0.00188252
58 0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00188252 -0.00175500
60 -0.00318351 0.20948580 -0.18589341 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.47453599 -0.50901511
62 0.00000000 0.00000000 0.00000000 -0.22763848 0.21221895
63 0.00020831 0.00962256 0.01435561 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.21221895 -0.22763848
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.21141812 -0.22677946
67 0.00000000 0.00000000 0.00000000 -0.50901511 0.47453599
68 0.00020831 0.00962256 0.01435561 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.22677946 0.21141812
70 0.00099359 -0.00215861 0.04784549 0.00000000 0.00000000
6 7 8 9 10
1 -0.13285085 -0.25503187 0.00000000 0.00000000 0.12433762
2 0.88506030 0.00280014 0.00000000 0.00000000 1.61049183
3 -1.77250816 1.21077273 0.00000000 0.00000000 14.66404470
4 2.94035480 -0.41849998 0.00000000 0.00000000 0.74118042
5 0.00000000 0.00000000 -0.65385842 0.08156461 0.00000000
6 0.00000000 0.00000000 0.08156461 0.65385842 0.00000000
7 -0.00465444 -0.58058388 0.00000000 0.00000000 0.08934507
8 0.00000000 0.00000000 2.38285165 -0.29724533 0.00000000
9 0.00000000 0.00000000 -0.29724533 -2.38285165 0.00000000
10 0.41338251 2.20444317 0.00000000 0.00000000 0.77665726
11 0.00000000 0.00000000 -1.93751837 0.24169289 0.00000000
12 0.00000000 0.00000000 0.24169289 1.93751837 0.00000000
13 0.80034309 -1.55686972 0.00000000 0.00000000 7.90913174
14 0.01297925 -0.01434540 0.00000000 0.00000000 0.00542130
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00132923 -0.00016581 0.00000000
17 0.01297925 -0.01434540 0.00000000 0.00000000 0.00542130
18 0.00000000 0.00000000 -0.00016581 -0.00132923 0.00000000
19 0.04970602 0.01681666 0.00000000 0.00000000 0.06445511
20 0.27195008 -0.02603784 0.00000000 0.00000000 -0.10373625
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.11170724 0.01393476 0.00000000
23 0.27195008 -0.02603784 0.00000000 0.00000000 -0.10373625
24 0.00000000 0.00000000 0.01393476 0.11170724 0.00000000
25 0.63490211 -0.17696416 0.00000000 0.00000000 1.40405499
26 0.00000000 0.00000000 -0.93685553 0.11686667 0.00000000
27 0.00000000 0.00000000 0.05226436 0.41897453 0.00000000
28 -0.00969971 -0.38161296 0.00000000 0.00000000 0.03415356
29 0.00000000 0.00000000 -0.41897453 0.05226436 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.45678316 0.05698075 0.00000000
32 0.00000000 0.00000000 0.11686667 0.93685553 0.00000000
33 -0.00969971 -0.38161296 0.00000000 0.00000000 0.03415356
34 0.00000000 0.00000000 0.05698075 0.45678316 0.00000000
35 0.05180222 -0.90541927 0.00000000 0.00000000 0.32074035
36 0.13285067 -0.25503198 0.00000000 0.00000000 -0.12434162
37 -0.88506000 0.00280019 0.00000000 0.00000000 -1.61049395
38 1.77250692 1.21077132 0.00000000 0.00000000 -14.66403536
39 -2.94035422 -0.41849973 0.00000000 0.00000000 -0.74118108
40 0.00000000 0.00000000 0.65385822 -0.08156458 0.00000000
41 0.00000000 0.00000000 -0.08156458 -0.65385822 0.00000000
42 -0.00465437 0.58058389 0.00000000 0.00000000 0.08934465
43 0.00000000 0.00000000 -2.38285089 0.29724524 0.00000000
44 0.00000000 0.00000000 0.29724524 2.38285089 0.00000000
45 0.41338233 -2.20444318 0.00000000 0.00000000 0.77665884
46 0.00000000 0.00000000 1.93751808 -0.24169285 0.00000000
47 0.00000000 0.00000000 -0.24169285 -1.93751808 0.00000000
48 0.80034336 1.55687020 0.00000000 0.00000000 7.90913058
49 -0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542136
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00132923 -0.00016581 0.00000000
52 -0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542136
53 0.00000000 0.00000000 -0.00016581 -0.00132923 0.00000000
54 -0.04970601 0.01681666 0.00000000 0.00000000 -0.06445522
55 -0.27194988 -0.02603779 0.00000000 0.00000000 0.10373464
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.11170723 0.01393475 0.00000000
58 -0.27194988 -0.02603779 0.00000000 0.00000000 0.10373464
59 0.00000000 0.00000000 0.01393475 0.11170723 0.00000000
60 -0.63490195 -0.17696413 0.00000000 0.00000000 -1.40405634
61 0.00000000 0.00000000 0.93685523 -0.11686663 0.00000000
62 0.00000000 0.00000000 -0.05226435 -0.41897440 0.00000000
63 -0.00969967 0.38161297 0.00000000 0.00000000 0.03415327
64 0.00000000 0.00000000 0.41897440 -0.05226435 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.45678303 -0.05698073 0.00000000
67 0.00000000 0.00000000 -0.11686663 -0.93685523 0.00000000
68 -0.00969967 0.38161297 0.00000000 0.00000000 0.03415327
69 0.00000000 0.00000000 -0.05698073 -0.45678303 0.00000000
70 0.05180230 0.90541928 0.00000000 0.00000000 0.32073976
11 12 13 14 15
1 -1.81449764 -1.98308845 0.00000000 0.00000000 0.00000000
2 -0.92260091 -2.25525424 0.00000000 0.00000000 0.00000000
3 4.17175525 8.84030590 0.00000000 0.00000000 0.00000000
4 -0.28321464 -1.51892232 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 1.42418405 0.18743122 0.00000000
6 0.00000000 0.00000000 -0.18743122 1.42418405 0.00000000
7 0.16634413 0.08432388 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -5.36392879 -0.70592540 0.00000000
9 0.00000000 0.00000000 0.70592540 -5.36392879 0.00000000
10 -0.61168151 -0.91535361 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.96085696 0.12645457 0.00000000
12 0.00000000 0.00000000 -0.12645457 0.96085696 0.00000000
13 0.44027241 1.16883054 0.00000000 0.00000000 0.00000000
14 -0.02968035 -0.02759676 0.00000000 0.00000000 0.08417972
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00021024
16 0.00000000 0.00000000 0.00128080 0.00016856 0.00000000
17 -0.02968035 -0.02759676 0.00000000 0.00000000 -0.08417972
18 0.00000000 0.00000000 -0.00016856 0.00128080 0.00000000
19 -0.05140347 -0.10199900 0.00000000 0.00000000 0.00000000
20 -0.71518288 -0.86880505 0.00000000 0.00000000 -0.55691256
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00139089
22 0.00000000 0.00000000 -0.01733164 -0.00228095 0.00000000
23 -0.71518288 -0.86880505 0.00000000 0.00000000 0.55691256
24 0.00000000 0.00000000 0.00228095 -0.01733164 0.00000000
25 -0.62048397 -1.36525232 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 2.12045693 0.27906493 0.00000000
27 0.00000000 0.00000000 -0.12480163 0.94829717 0.00000000
28 0.11488158 0.05018095 0.00000000 0.00000000 0.01827691
29 0.00000000 0.00000000 0.94829717 0.12480163 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00004565
31 0.00000000 0.00000000 0.94457416 0.12431166 0.00000000
32 0.00000000 0.00000000 -0.27906493 2.12045693 0.00000000
33 0.11488158 0.05018095 0.00000000 0.00000000 -0.01827691
34 0.00000000 0.00000000 -0.12431166 0.94457416 0.00000000
35 0.22419206 -0.00147278 0.00000000 0.00000000 0.00000000
36 -1.81449842 1.98308732 0.00000000 0.00000000 0.00000000
37 -0.92259851 2.25525376 0.00000000 0.00000000 0.00000000
38 4.17179348 -8.84030364 0.00000000 0.00000000 0.00000000
39 -0.28321412 1.51892228 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 1.42418437 0.18743126 0.00000000
41 0.00000000 0.00000000 -0.18743126 1.42418437 0.00000000
42 -0.16634437 0.08432372 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -5.36393005 -0.70592557 0.00000000
44 0.00000000 0.00000000 0.70592557 -5.36393005 0.00000000
45 0.61168023 -0.91535296 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.96085742 0.12645464 0.00000000
47 0.00000000 0.00000000 -0.12645464 0.96085742 0.00000000
48 -0.44029088 1.16883019 0.00000000 0.00000000 0.00000000
49 -0.02968035 0.02759674 0.00000000 0.00000000 0.08417973
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00021024
51 0.00000000 0.00000000 -0.00128080 -0.00016856 0.00000000
52 -0.02968035 0.02759674 0.00000000 0.00000000 -0.08417973
53 0.00000000 0.00000000 0.00016856 -0.00128080 0.00000000
54 -0.05140337 0.10199896 0.00000000 0.00000000 0.00000000
55 -0.71518357 0.86880461 0.00000000 0.00000000 -0.55691265
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00139090
57 0.00000000 0.00000000 0.01733156 0.00228094 0.00000000
58 -0.71518357 0.86880461 0.00000000 0.00000000 0.55691265
59 0.00000000 0.00000000 -0.00228094 0.01733156 0.00000000
60 -0.62048151 1.36525197 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 2.12045740 0.27906499 0.00000000
62 0.00000000 0.00000000 -0.12480166 0.94829738 0.00000000
63 -0.11488169 0.05018084 0.00000000 0.00000000 -0.01827691
64 0.00000000 0.00000000 0.94829738 0.12480166 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004565
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67 0.00000000 0.00000000 -0.27906499 2.12045740 0.00000000
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59 -0.07021612 -0.01439127 -0.06296806 0.00000000 -1.05895725
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61 4.30547218 -3.18875627 0.72878623 0.00000000 -0.02785820
62 -0.39514900 0.32592311 1.42605516 0.00000000 -0.03609954
63 0.00000000 0.00000000 0.00000000 -10.53942305 0.00000000
64 1.92546569 -1.42605516 0.32592311 0.00000000 -0.01245857
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66 1.67954048 -1.52672502 0.34893108 0.00000000 0.51594173
67 -0.88358002 0.72878623 3.18875627 0.00000000 -0.08072102
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69 -0.34467960 0.34893108 1.52672502 0.00000000 1.49497601
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66 67 68 69 70
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27 -0.01245856 0.00000000 0.00000000 0.00000000 0.00000000
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31 -1.49497601 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.02785820 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.12988283 0.04577098 0.40818755 0.86092614
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35 0.00000000 1.75645804 2.27159724 -0.01048116 2.60312658
36 0.00000000 -0.40504543 -2.88637947 56.39386095 59.85755354
37 0.00000000 -2.24633265 -2.38037847 -26.76408020 -30.30065372
38 0.00000000 -0.40435143 -0.34407186 -32.34824690 -40.99070917
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43 0.73253831 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.25281147 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00000000 0.46071008 2.75683698 1.16762911 -2.55801719
46 0.33723441 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.11638535 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47485725 1.83793647 0.09406950 2.82730494
49 0.00000000 0.26679036 -0.26378810 3.61375104 3.82897765
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -1.17217927 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.26679036 -0.26378810 3.61375104 3.82897765
53 0.40453907 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.51262315 -3.00944112 3.54627345 3.00786372
55 0.00000000 0.17774574 -0.38578133 3.17486466 3.97724672
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -1.05895725 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.17774574 -0.38578133 3.17486466 3.97724672
59 0.36546422 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.68577647 -2.79998117 2.63039383 2.46123944
61 -0.08072102 0.00000000 0.00000000 0.00000000 0.00000000
62 0.01245857 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.12988287 0.04577098 -0.40818754 0.86092614
64 -0.03609954 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.49497601 0.00000000 0.00000000 0.00000000 0.00000000
67 0.02785820 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.12988287 0.04577098 -0.40818754 0.86092614
69 -0.51594173 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.75645797 2.27159724 0.01048120 2.60312658
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.78248739 0.42975573 -0.05118758 0.00000000 0.00000000
2 -0.03447670 0.27098292 -0.18610321 0.00000000 0.00000000
3 -0.12038122 -0.60033382 1.59132711 0.00000000 0.00000000
4 -0.12030766 2.33208097 -1.11108305 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.31982885 0.35335670
6 0.00000000 0.00000000 0.00000000 0.35335670 0.31982885
7 0.00459820 -0.01654940 -0.01942706 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.14216269 -1.26189628
9 0.00000000 0.00000000 0.00000000 -1.26189628 -1.14216269
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11 0.00000000 0.00000000 0.00000000 -0.56555131 0.62483838
12 0.00000000 0.00000000 0.00000000 0.62483838 0.56555131
13 0.01982444 0.15735212 -0.03541992 0.00000000 0.00000000
14 0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00080737 0.00089200
17 0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00089200 0.00080737
19 0.00273270 0.01727478 -0.01398158 0.00000000 0.00000000
20 -0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00172710 0.00190815
23 -0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -0.46699099 0.51594593
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28 0.00020831 -0.00962256 -0.01435561 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 -0.20805662 0.22986732
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33 0.00020831 -0.00962256 -0.01435561 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.22986732 0.20805662
35 0.00099359 0.00215861 -0.04784549 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00080737 -0.00089200
52 0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00089200 -0.00080737
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55 -0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00172708 -0.00190814
58 -0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
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60 0.00318350 -0.20948591 -0.18589309 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.46699087 0.51594580
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63 -0.00020832 -0.00962253 0.01435562 0.00000000 0.00000000
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68 -0.00020832 -0.00962253 0.01435562 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.22986726 0.20805657
70 -0.00099360 0.00215869 0.04784547 0.00000000 0.00000000
6 7 8 9 10
1 0.13285067 -0.25503198 0.00000000 0.00000000 0.12434162
2 -0.88506000 0.00280019 0.00000000 0.00000000 1.61049395
3 1.77250692 1.21077132 0.00000000 0.00000000 14.66403536
4 -2.94035422 -0.41849973 0.00000000 0.00000000 0.74118108
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8 0.00000000 0.00000000 -2.37634318 -0.34543623 0.00000000
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13 -0.80034336 -1.55687020 0.00000000 0.00000000 7.90913058
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20 -0.27194988 -0.02603779 0.00000000 0.00000000 -0.10373464
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25 -0.63490195 -0.17696413 0.00000000 0.00000000 1.40405634
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28 0.00969967 -0.38161297 0.00000000 0.00000000 0.03415327
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.45553552 0.06621875 0.00000000
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36 -0.13285085 -0.25503187 0.00000000 0.00000000 -0.12433762
37 0.88506030 0.00280014 0.00000000 0.00000000 -1.61049183
38 -1.77250816 1.21077273 0.00000000 0.00000000 -14.66404470
39 2.94035480 -0.41849998 0.00000000 0.00000000 -0.74118042
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45 -0.41338251 -2.20444317 0.00000000 0.00000000 0.77665726
46 0.00000000 0.00000000 -1.93222689 -0.28087743 0.00000000
47 0.00000000 0.00000000 -0.28087743 1.93222689 0.00000000
48 -0.80034309 1.55686972 0.00000000 0.00000000 7.90913174
49 0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542130
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51 0.00000000 0.00000000 -0.00132560 -0.00019270 0.00000000
52 0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542130
53 0.00000000 0.00000000 -0.00019270 0.00132560 0.00000000
54 0.04970602 0.01681666 0.00000000 0.00000000 -0.06445511
55 0.27195008 -0.02603784 0.00000000 0.00000000 0.10373625
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58 0.27195008 -0.02603784 0.00000000 0.00000000 0.10373625
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11 12 13 14 15
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16 17 18 19 20
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20 0.00000000 0.17774574 0.38578133 3.17486466 -3.97724672
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.82570153 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.17774574 0.38578133 3.17486466 -3.97724672
24 -0.75708093 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 1.68577647 2.79998117 2.63039383 -2.46123944
26 -0.06294066 0.00000000 0.00000000 0.00000000 0.00000000
27 0.02580866 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.12988287 0.04577098 0.40818754 0.86092614
29 -0.02814792 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.16567877 0.00000000 0.00000000 0.00000000 0.00000000
32 0.05770993 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.12988287 0.04577098 0.40818754 0.86092614
34 -1.06880407 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.75645797 2.27159724 -0.01048120 2.60312658
36 0.00000000 -0.40504548 -2.88637944 56.39386031 59.85755414
37 0.00000000 -2.24633264 -2.38037846 -26.76407989 -30.30065401
38 0.00000000 -0.40435134 -0.34407188 -32.34824647 -40.99070951
39 0.00000000 0.22892844 0.42368987 -16.09938487 -16.45278473
40 -0.01800073 0.00000000 0.00000000 0.00000000 0.00000000
41 0.01650476 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 1.08441253 1.14180264 -0.71898115 1.48729275
43 -0.57118263 0.00000000 0.00000000 0.00000000 0.00000000
44 0.52371403 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 0.46071018 2.75683698 1.16762916 -2.55801718
46 -0.26295204 0.00000000 0.00000000 0.00000000 0.00000000
47 0.24109920 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47485729 1.83793647 0.09406948 2.82730495
49 0.00000000 0.26679037 -0.26378811 3.61375100 3.82897768
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.91398423 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.26679037 -0.26378811 3.61375100 3.82897768
53 -0.83802682 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.51262315 -3.00944114 3.54627341 3.00786376
55 0.00000000 0.17774574 -0.38578133 3.17486461 3.97724675
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.82570153 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.17774574 -0.38578133 3.17486461 3.97724675
59 -0.75708092 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.68577648 -2.79998117 2.63039379 2.46123947
61 0.06294065 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.02580866 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.12988283 0.04577098 -0.40818755 0.86092614
64 0.02814792 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.16567877 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.05770992 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.12988283 0.04577098 -0.40818755 0.86092614
69 1.06880408 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.75645804 2.27159724 0.01048116 2.60312658
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.56319950
2 0.13070969
3 0.21631789
4 0.45298841
5 0.45298841
6 0.45329240
7 0.72974181
8 0.74904216
9 0.74904216
10 1.05826143
11 1.07271498
12 1.30981178
13 1.70313638
14 1.70313638
15 1.92714412
16 1.92714412
17 2.00825861
18 2.16299606
19 2.16299606
20 2.42375940
21 2.42375940
22 2.50903135
23 2.50903135
24 2.55086832
25 2.94587017
26 3.21373707
27 3.21373707
28 3.26486325
29 3.42467614
30 4.30781929
31 4.30781929
32 4.39672058
33 4.79056044
34 4.79056044
35 4.89714912
36 5.73639112
37 5.73639112
38 5.97067734
39 5.97067734
40 6.58841132
41 6.58841132
42 7.20859629
43 7.20859629
44 7.29935907
45 7.52022215
46 7.52022215
47 7.72318937
48 7.72318937
49 7.86050898
50 8.04548213
51 8.04548213
52 8.34931325
53 8.34931325
54 8.64961301
55 8.64961301
56 8.70895453
57 9.36886598
58 9.56116742
59 9.72902280
60 9.80751198
61 9.80751198
62 9.81039367
63 9.81039367
64 11.47511050
65 11.59776066
66 11.59776066
67 11.65411013
68 14.61002841
69 23.85771771
70 25.84375968
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.56319950
2 0.13070969
3 0.21631789
4 0.45298841
5 0.45298841
6 0.45329240
7 0.72974181
8 0.74904216
9 0.74904216
10 1.05826143
11 1.07271498
12 1.30981178
13 1.70313638
14 1.70313638
15 1.92714412
16 1.92714412
17 2.00825861
18 2.16299606
19 2.16299606
20 2.42375940
21 2.42375940
22 2.50903135
23 2.50903135
24 2.55086832
25 2.94587017
26 3.21373707
27 3.21373707
28 3.26486325
29 3.42467614
30 4.30781929
31 4.30781929
32 4.39672058
33 4.79056044
34 4.79056044
35 4.89714912
36 5.73639112
37 5.73639112
38 5.97067734
39 5.97067734
40 6.58841132
41 6.58841132
42 7.20859629
43 7.20859629
44 7.29935907
45 7.52022215
46 7.52022215
47 7.72318937
48 7.72318937
49 7.86050898
50 8.04548213
51 8.04548213
52 8.34931325
53 8.34931325
54 8.64961301
55 8.64961301
56 8.70895453
57 9.36886598
58 9.56116742
59 9.72902280
60 9.80751198
61 9.80751198
62 9.81039367
63 9.81039367
64 11.47511050
65 11.59776066
66 11.59776066
67 11.65411013
68 14.61002841
69 23.85771771
70 25.84375968
Total CPU time for UHF = 4.078 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.732 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 | 0.693909 | 18.882231 |
| 2 | 0.742053 | 20.192282 |
| 3 | 0.779517 | 21.211749 |
| 4 | 0.836612 | 22.765370 |
| 5 | 1.016188 | 27.651882 |
| 6 | 1.016188 | 27.651882 |
| 7 | 1.016492 | 27.660154 |
| 8 | 1.117156 | 30.399361 |
| 9 | 1.117156 | 30.399361 |
| 10 | 1.156809 | 31.478374 |
| 11 | 1.292941 | 35.182725 |
| 12 | 1.312242 | 35.707914 |
| 13 | 1.312242 | 35.707914 |
| 14 | 1.341732 | 36.510389 |
| 15 | 1.345445 | 36.611423 |
| 16 | 1.345445 | 36.611423 |
| 17 | 1.621461 | 44.122199 |
| 18 | 1.635914 | 44.515500 |
| 19 | 1.645084 | 44.765017 |
| 20 | 1.741987 | 47.401872 |
-------------------------------------------------------------
*** 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| -15.325439 -15.325439| -0.481440 -0.481440| 0.953343 0.953343| -15.784416 -15.784416|
| 2| 3.556792 3.556792| -0.287204 -0.287204| 0.989576 0.989576| 3.272582 3.272582|
| 3| 5.886310 5.886310| -0.256705 -0.256705| 0.992590 0.992590| 5.631507 5.631507|
| 4| 12.326442 12.326442| -0.596017 -0.596017| 0.984117 0.984117| 11.739892 11.739892|
| 5| 12.326442 12.326442| -0.596017 -0.596017| 0.984117 0.984117| 11.739892 11.739892|
| 6| 12.334714 12.334714| -0.765656 -0.765656| 0.973613 0.973613| 11.589262 11.589262|
| 7| 19.857286 19.857286| -0.964849 -0.964849| 0.918114 0.918114| 18.971444 18.971444|
| 8| 20.382475 20.382475| -0.695326 -0.695326| 0.971396 0.971396| 19.707038 19.707038|
| 9| 20.382475 20.382475| -0.695326 -0.695326| 0.971396 0.971396| 19.707038 19.707038|
| 10| 28.796760 28.796760| -0.609447 -0.609447| 0.958399 0.958399| 28.212667 28.212667|
| 11| 29.190061 29.190061| -0.181046 -0.181046| 0.345064 0.345064| 29.127589 29.127589|
| 12| 35.641794 35.641794| 0.774778 0.774778| 0.150658 0.150658| 35.758520 35.758520|
| 13| 46.344701 46.344701| -1.386971 -1.386971| 0.883246 0.883246| 45.119665 45.119665|
| 14| 46.344701 46.344701| -1.386971 -1.386971| 0.883246 0.883246| 45.119665 45.119665|
| 15| 52.440263 52.440263| -0.793892 -0.793892| 0.894150 0.894150| 51.730404 51.730404|
| 16| 52.440263 52.440263| -0.793892 -0.793892| 0.894150 0.894150| 51.730404 51.730404|
| 17| 54.647500 54.647500| -1.766820 -1.766820| 0.590284 0.590284| 53.604574 53.604574|
| 18| 58.858121 58.858121| -1.774779 -1.774779| 0.682650 0.682650| 57.646568 57.646568|
| 19| 58.858121 58.858121| -1.774779 -1.774779| 0.682650 0.682650| 57.646568 57.646568|
| 20| 65.953853 65.953853| -1.154288 -1.154288| 0.822381 0.822381| 65.004588 65.004588|
| 21| 65.953853 65.953853| -1.154288 -1.154288| 0.822381 0.822381| 65.004588 65.004588|
| 22| 68.274220 68.274220| -1.628536 -1.628536| 0.859521 0.859521| 66.874460 66.874460|
| 23| 68.274220 68.274220| -1.628536 -1.628536| 0.859521 0.859521| 66.874460 66.874460|
| 24| 69.412662 69.412662| -2.059094 -2.059094| 0.783167 0.783167| 67.800049 67.800049|
| 25| 80.161210 80.161210| 0.926644 0.926644| 0.466136 0.466136| 80.593152 80.593152|
| 26| 87.450240 87.450240| -0.524392 -0.524392| 0.465022 0.465022| 87.206386 87.206386|
| 27| 87.450240 87.450240| -0.524392 -0.524392| 0.465022 0.465022| 87.206386 87.206386|
| 28| 88.841454 88.841454| -8.876890 -8.876890| 0.044936 0.044936| 88.442561 88.442561|
| 29| 93.190184 93.190184| -0.887497 -0.887497| 0.349750 0.349750| 92.879782 92.879782|
| 30| 117.221734 117.221734| -1.184470 -1.184470| 0.275620 0.275620| 116.895270 116.895270|
| 31| 117.221734 117.221734| -1.184470 -1.184470| 0.275620 0.275620| 116.895270 116.895270|
| 32| 119.640861 119.640861| -3.422338 -3.422338| 0.167299 0.167299| 119.068308 119.068308|
| 33| 130.357789 130.357789| -2.298001 -2.298001| 0.395658 0.395658| 129.448567 129.448567|
| 34| 130.357789 130.357789| -2.298001 -2.298001| 0.395658 0.395658| 129.448567 129.448567|
| 35| 133.258215 133.258215| -2.314000 -2.314000| 0.245835 0.245835| 132.689352 132.689352|
| 36| 156.095153 156.095153| -0.740647 -0.740647| 0.935592 0.935592| 155.402210 155.402210|
| 37| 156.095153 156.095153| -0.740647 -0.740647| 0.935592 0.935592| 155.402210 155.402210|
| 38| 162.470406 162.470406| -6.295811 -6.295811| 0.051325 0.051325| 162.147276 162.147276|
| 39| 162.470406 162.470406| -6.295811 -6.295811| 0.051325 0.051325| 162.147276 162.147276|
| 40| 179.279804 179.279804| -1.538707 -1.538707| 0.697638 0.697638| 178.206343 178.206343|
| 41| 179.279804 179.279804| -1.538707 -1.538707| 0.697638 0.697638| 178.206343 178.206343|
| 42| 196.155896 196.155896| -0.785911 -0.785911| 0.765529 0.765529| 195.554258 195.554258|
| 43| 196.155896 196.155896| -0.785911 -0.785911| 0.765529 0.765529| 195.554258 195.554258|
| 44| 198.625677 198.625677| -1.170284 -1.170284| 0.657415 0.657415| 197.856315 197.856315|
| 45| 204.635668 204.635668| 1.100766 1.100766| 0.369993 0.369993| 205.042944 205.042944|
| 46| 204.635668 204.635668| 1.100766 1.100766| 0.369993 0.369993| 205.042944 205.042944|
| 47| 210.158687 210.158687| -1.125547 -1.125547| 0.722676 0.722676| 209.345282 209.345282|
| 48| 210.158687 210.158687| -1.125547 -1.125547| 0.722676 0.722676| 209.345282 209.345282|
| 49| 213.895344 213.895344| -2.203608 -2.203608| 0.782406 0.782406| 212.171228 212.171228|
| 50| 218.928720 218.928720| -4.150284 -4.150284| 0.187628 0.187628| 218.150008 218.150008|
| 51| 218.928720 218.928720| -4.150284 -4.150284| 0.187628 0.187628| 218.150008 218.150008|
| 52| 227.196386 227.196386| -3.612096 -3.612096| 0.094942 0.094942| 226.853448 226.853448|
| 53| 227.196386 227.196386| -3.612096 -3.612096| 0.094942 0.094942| 226.853448 226.853448|
| 54| 235.367958 235.367958| -0.610916 -0.610916| 0.123215 0.123215| 235.292684 235.292684|
| 55| 235.367958 235.367958| -0.610916 -0.610916| 0.123215 0.123215| 235.292684 235.292684|
| 56| 236.982724 236.982724| 0.325533 0.325533| 0.177706 0.177706| 237.040573 237.040573|
| 57| 254.939829 254.939829| -2.453406 -2.453406| 0.886569 0.886569| 252.764715 252.764715|
| 58| 260.172618 260.172618| -3.515959 -3.515959| 0.393948 0.393948| 258.787512 258.787512|
| 59| 264.740195 264.740195| -6.129375 -6.129375| 0.061731 0.061731| 264.361823 264.361823|
| 60| 266.875994 266.875994| -3.657136 -3.657136| 0.248093 0.248093| 265.968684 265.968684|
| 61| 266.875994 266.875994| -3.657136 -3.657136| 0.248093 0.248093| 265.968684 265.968684|
| 62| 266.954409 266.954409| -2.607330 -2.607330| 0.594012 0.594012| 265.405624 265.405624|
| 63| 266.954409 266.954409| -2.607330 -2.607330| 0.594012 0.594012| 265.405624 265.405624|
| 64| 312.253661 312.253661| 0.934209 0.934209| 0.164225 0.164225| 312.407082 312.407082|
| 65| 315.591142 315.591142| -0.923293 -0.923293| 0.524958 0.524958| 315.106452 315.106452|
| 66| 315.591142 315.591142| -0.923293 -0.923293| 0.524958 0.524958| 315.106452 315.106452|
| 67| 317.124489 317.124489| -4.695616 -4.695616| 0.226650 0.226650| 316.060229 316.060229|
| 68| 397.559123 397.559123| -2.972570 -2.972570| 0.295887 0.295887| 396.679577 396.679577|
| 69| 649.201566 649.201566| -1.236647 -1.236647| 0.963919 0.963919| 648.009538 648.009538|
| 70| 703.244521 703.244521| -58.608333 -58.608333| 0.004180 0.004180| 702.999521 702.999521|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -15.784416 eV
UG0W0 LUMO energy: 3.272582 eV
UG0W0 HOMO-LUMO gap : 19.056998 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.183337 au
RPA@UG0W0 correlation energy: -0.057517 au
GM@UG0W0 total energy : -1.232881 au
GM@UG0W0 correlation energy: -0.107061 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.342452 | 9.318601 |
| 2 | 0.471537 | 12.831162 |
| 3 | 0.490585 | 13.349506 |
| 4 | 0.572549 | 15.579848 |
| 5 | 0.597684 | 16.263816 |
| 6 | 0.597684 | 16.263816 |
| 7 | 0.655163 | 17.827894 |
| 8 | 0.718856 | 19.561059 |
| 9 | 0.718856 | 19.561059 |
| 10 | 0.779131 | 21.201231 |
| 11 | 0.912912 | 24.841600 |
| 12 | 0.942375 | 25.643337 |
| 13 | 0.942375 | 25.643337 |
| 14 | 0.966326 | 26.295076 |
| 15 | 0.980007 | 26.667341 |
| 16 | 0.980007 | 26.667341 |
| 17 | 1.242297 | 33.804631 |
| 18 | 1.279533 | 34.817863 |
| 19 | 1.305859 | 35.534222 |
| 20 | 1.351184 | 36.767601 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
2 -0.000000 0.000000 1.321712 1.746923 0.549159
3 -0.000000 0.000000 -0.000001 0.000000 0.000000
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 0.000000 0.000000 0.000000
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
7 0.000000 0.000000 -0.000000 0.000000 0.000000
8 -0.338893 -1.191488 -0.000000 1.534491 0.735385
9 1.191488 -0.338893 -0.000000 1.534491 0.735385
10 0.000000 -0.000000 0.757516 0.573830 0.298059
11 -0.000000 0.000000 -0.000001 0.000000 0.000000
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.000000 -0.000000 -0.000000 0.000000 0.000000
14 -0.000000 -0.000000 -0.000000 0.000000 0.000000
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
16 -0.000000 0.000000 0.000000 0.000000 0.000000
17 0.000000 0.000000 -0.000000 0.000000 0.000000
18 0.000000 0.000000 0.000000 0.000000 0.000000
19 -0.000000 -0.000000 0.032384 0.001049 0.000913
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.318601 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.646505
1A -> 6A = -0.282187
1B -> 2B = 0.646505
1B -> 6B = 0.282187
-------------------------------------------------------------
Excitation n. 2: 12.831162 eV f = 0.5492 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.706335
1B -> 2B = -0.706335
-------------------------------------------------------------
Excitation n. 3: 13.349506 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = 0.700755
1B -> 3B = 0.700755
-------------------------------------------------------------
Excitation n. 4: 15.579848 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706994
1B -> 3B = 0.706994
-------------------------------------------------------------
Excitation n. 5: 16.263816 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.439103
1A -> 5A = -0.551651
1B -> 4B = -0.512475
1B -> 5B = 0.484251
-------------------------------------------------------------
Excitation n. 6: 16.263816 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.551651
1A -> 5A = 0.439103
1B -> 4B = 0.484251
1B -> 5B = 0.512475
-------------------------------------------------------------
Excitation n. 7: 17.827894 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.286309
1A -> 6A = 0.639835
1B -> 2B = 0.286309
1B -> 6B = -0.639835
-------------------------------------------------------------
Excitation n. 8: 19.561059 eV f = 0.7354 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.629367
1A -> 5A = 0.322272
1B -> 4B = -0.374423
1B -> 5B = -0.599808
-------------------------------------------------------------
Excitation n. 9: 19.561059 eV f = 0.7354 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.322272
1A -> 5A = 0.629367
1B -> 4B = -0.599808
1B -> 5B = 0.374423
-------------------------------------------------------------
Excitation n. 10: 21.201231 eV f = 0.2981 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = -0.706772
1B -> 6B = -0.706772
-------------------------------------------------------------
Excitation n. 11: 24.841600 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.703188
1B -> 7B = 0.703188
-------------------------------------------------------------
Excitation n. 12: 25.643337 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.660197
1A -> 9A = 0.250416
1B -> 8B = 0.702971
-------------------------------------------------------------
Excitation n. 13: 25.643337 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.250416
1A -> 9A = -0.660197
1B -> 9B = 0.702971
-------------------------------------------------------------
Excitation n. 14: 26.295076 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.704523
1B -> 7B = 0.704523
-------------------------------------------------------------
Excitation n. 15: 26.667341 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 9A = 0.701027
1B -> 8B = -0.273324
1B -> 9B = 0.651879
-------------------------------------------------------------
Excitation n. 16: 26.667341 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.701027
1B -> 8B = -0.651879
1B -> 9B = -0.273324
-------------------------------------------------------------
Excitation n. 17: 33.804631 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.701555
1B -> 11B = -0.701555
-------------------------------------------------------------
Excitation n. 18: 34.817863 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.701573
1B -> 10B = 0.701573
-------------------------------------------------------------
Excitation n. 19: 35.534222 eV f = 0.0009 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.705804
1B -> 10B = -0.705804
-------------------------------------------------------------
Excitation n. 20: 36.767601 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = 0.704635
1B -> 11B = -0.704635
Thomas-Reiche-Kuhn sum rule = 2.318901
-------------------------------------------------------------------------------
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 = -1.1258198073
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.538 seconds
Total CPU time for QuAcK = 21.527 seconds
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