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sfBSE/output/H2/BSE/h2_bse_33.out
EnzoMonino 79ebaaf3aa BSE output H2
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.593210 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 3.9684248635
------------------
Nuclear repulsion energy = 0.2519891479
------------------
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 = 1.182 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8919413984 | -0.4662014866 | 1.000000 |
| 2 | -0.9247938169 | -0.4373825548 | 0.037765 |
| 3 | -0.9426914276 | -0.4548129488 | 0.048078 |
| 4 | -0.9666133604 | -0.4959032364 | 0.050035 |
| 5 | -0.9871151676 | -0.5413705586 | 0.038891 |
| 6 | -0.9976705300 | -0.5749939195 | 0.023988 |
| 7 | -1.0014533570 | -0.5948219690 | 0.013001 |
| 8 | -1.0025620165 | -0.6054005072 | 0.006639 |
| 9 | -1.0028563106 | -0.6108196938 | 0.003307 |
| 10 | -1.0029308410 | -0.6135467781 | 0.001632 |
| 11 | -1.0029492983 | -0.6149068446 | 0.000802 |
| 12 | -1.0029538204 | -0.6155817459 | 0.000394 |
| 13 | -1.0029549225 | -0.6159156585 | 0.000194 |
| 14 | -1.0029551904 | -0.6160805681 | 0.000095 |
| 15 | -1.0029552555 | -0.6161619225 | 0.000047 |
| 16 | -1.0029552713 | -0.6162020296 | 0.000023 |
| 17 | -1.0029552751 | -0.6162217938 | 0.000011 |
| 18 | -1.0029552760 | -0.6162315308 | 0.000006 |
| 19 | -1.0029552763 | -0.6162363270 | 0.000003 |
| 20 | -1.0029552763 | -0.6162386892 | 0.000001 |
| 21 | -1.0029552763 | -0.6162398526 | 0.000001 |
| 22 | -1.0029552763 | -0.6162404255 | 0.000000 |
| 23 | -1.0029552763 | -0.6162407077 | 0.000000 |
| 24 | -1.0029552763 | -0.6162408466 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5117920249 au
One-electron a energy: -0.7558960125 au
One-electron b energy: -0.7558960125 au
Kinetic energy: 0.9812834492 au
Kinetic a energy: 0.4906417246 au
Kinetic b energy: 0.4906417246 au
Potential energy: -2.4930754741 au
Potential a energy: -1.2465377371 au
Potential b energy: -1.2465377371 au
-------------------------------------------------
Two-electron energy: 0.2568476007 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2568476007 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8730884473 au
Hartree aa energy: 0.3081204233 au
Hartree ab energy: 0.2568476007 au
Hartree bb energy: 0.3081204233 au
Exchange energy: -0.6162408466 au
Exchange a energy: -0.3081204233 au
Exchange b energy: -0.3081204233 au
-------------------------------------------------
Electronic energy: -1.2549444243 au
Nuclear repulsion: 0.2519891479 au
UHF energy: -1.0029552763 au
-------------------------------------------------
UHF HOMO a energy: -13.579798 eV
UHF LUMO a energy: 1.538334 eV
UHF HOMOa-LUMOa gap: 15.118132 eV
-------------------------------------------------
UHF HOMO b energy: -13.579798 eV
UHF LUMO b energy: 1.538334 eV
UHF HOMOb-LUMOb gap : 15.118132 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.170263
<S**2> (exact) : 0.000000
<S**2> : 0.927510
-------------------------------------------------
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 -1.00101867 0.18492049 -0.11130764 -0.10977783 0.00000000
2 0.00636481 0.00721059 -0.24686333 0.04890118 0.00000000
3 0.00583304 0.01208607 2.65434885 -0.31821081 0.00000000
4 0.00162407 0.22295758 -2.18650484 0.71150268 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33433449
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49382906
7 -0.00059535 0.00346127 0.04779098 0.13574202 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.20611379
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78149145
10 0.00202908 -0.02138914 -0.16381858 -0.48729486 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.67930347
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.00336580
13 -0.00325846 -0.01465018 0.09635157 0.28285171 0.00000000
14 -0.00078285 -0.00049542 -0.02492912 0.00011009 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00034048
17 -0.00078285 -0.00049542 -0.02492912 0.00011009 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00050291
19 -0.00064396 0.00009549 -0.02138011 0.00350926 0.00000000
20 -0.00039804 0.00114613 -0.27319701 0.03217555 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00321860
23 -0.00039804 0.00114613 -0.27319701 0.03217555 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00475403
25 -0.00126471 -0.00291366 -0.28750018 0.02313690 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.48715372
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32179292
28 -0.00030843 0.00377231 0.03201706 0.09161059 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.21786177
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.21754732
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.71955084
33 -0.00030843 0.00377231 0.03201706 0.09161059 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32132846
35 -0.00082709 0.00648596 0.06757065 0.19597032 0.00000000
36 -0.07261726 -0.74408616 -0.03159460 0.00625524 0.00000000
37 0.00671951 -0.02113421 -0.01573324 -0.35949262 0.00000000
38 0.02031113 0.77813287 0.29603849 3.00067778 0.00000000
39 0.01195693 -0.95793538 0.26547093 -2.11309990 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.22296346
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.32932838
42 0.00058941 0.00587827 -0.09162829 -0.05369930 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.81093888
44 0.00000000 0.00000000 0.00000000 0.00000000 1.19779800
45 0.00103782 -0.02349515 0.33305760 0.18762864 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.41855041
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.61822025
48 0.00575125 0.01202671 -0.17232112 -0.09078365 0.00000000
49 -0.00034887 -0.00889082 -0.00483735 -0.02596368 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00079988
52 -0.00034887 -0.00889082 -0.00483735 -0.02596368 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00118146
54 -0.00032192 -0.00818653 -0.00158467 -0.02196065 0.00000000
55 -0.00027517 -0.07693339 -0.03022925 -0.31583758 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00579685
58 -0.00027517 -0.07693339 -0.03022925 -0.31583758 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00856224
60 -0.00174115 -0.07984154 -0.04140655 -0.33344249 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.32651204
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.21567989
63 0.00004712 0.00389000 -0.06314662 -0.03589484 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.14602062
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.14555977
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.48227490
68 0.00004712 0.00389000 -0.06314662 -0.03589484 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.21499918
70 0.00015798 0.00903171 -0.13287749 -0.07635489 0.00000000
6 7 8 9 10
1 0.00000000 0.04128321 0.00000000 0.00000000 0.38998449
2 0.00000000 -0.05720603 0.00000000 0.00000000 0.08927254
3 0.00000000 0.44395381 0.00000000 0.00000000 -0.80753036
4 0.00000000 -0.23886955 0.00000000 0.00000000 0.84130948
5 -0.49382906 0.00000000 -0.38636129 -0.11638081 0.00000000
6 0.33433449 0.00000000 0.11638081 -0.38636129 0.00000000
7 0.00000000 -0.47449354 0.00000000 0.00000000 0.60040227
8 1.78149145 0.00000000 1.39541086 0.42032951 0.00000000
9 -1.20611379 0.00000000 -0.42032951 1.39541086 0.00000000
10 0.00000000 1.69381061 0.00000000 0.00000000 -2.20207942
11 -1.00336580 0.00000000 -0.84800891 -0.25543958 0.00000000
12 0.67930347 0.00000000 0.25543958 -0.84800891 0.00000000
13 0.00000000 -0.97902740 0.00000000 0.00000000 1.55157158
14 0.00000000 -0.00012290 0.00000000 0.00000000 0.00789787
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00050291 0.00000000 -0.00298998 -0.00090065 0.00000000
17 0.00000000 -0.00012290 0.00000000 0.00000000 0.00789787
18 -0.00034048 0.00000000 0.00090065 -0.00298998 0.00000000
19 0.00000000 -0.01094683 0.00000000 0.00000000 0.00472297
20 0.00000000 -0.06070253 0.00000000 0.00000000 0.09147892
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00475403 0.00000000 0.01962045 0.00591013 0.00000000
23 0.00000000 -0.06070253 0.00000000 0.00000000 0.09147892
24 0.00321860 0.00000000 -0.00591013 0.01962045 0.00000000
25 0.00000000 -0.00916368 0.00000000 0.00000000 0.08504300
26 -0.71955084 0.00000000 -0.55897583 -0.16837624 0.00000000
27 0.21786177 0.00000000 0.07530014 -0.24998159 0.00000000
28 0.00000000 -0.31104747 0.00000000 0.00000000 0.37934867
29 -0.32179292 0.00000000 -0.24998159 -0.07530014 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.32132846 0.00000000 -0.25039185 -0.07542372 0.00000000
32 0.48715372 0.00000000 0.16837624 -0.55897583 0.00000000
33 0.00000000 -0.31104747 0.00000000 0.00000000 0.37934867
34 0.21754732 0.00000000 0.07542372 -0.25039185 0.00000000
35 0.00000000 -0.68360722 0.00000000 0.00000000 0.86864310
36 0.00000000 0.11177132 0.00000000 0.00000000 -0.25813719
37 0.00000000 -0.12191414 0.00000000 0.00000000 -0.03344367
38 0.00000000 0.79214422 0.00000000 0.00000000 0.50667389
39 0.00000000 -0.35227266 0.00000000 0.00000000 -0.80693253
40 -0.32932838 0.00000000 0.64690162 0.19486149 0.00000000
41 0.22296346 0.00000000 -0.19486149 0.64690162 0.00000000
42 0.00000000 0.41935548 0.00000000 0.00000000 0.71769220
43 1.19779800 0.00000000 -2.35694773 -0.70996630 0.00000000
44 -0.81093888 0.00000000 0.70996630 -2.35694773 0.00000000
45 0.00000000 -1.50806507 0.00000000 0.00000000 -2.64213929
46 -0.61822025 0.00000000 1.30398067 0.39278865 0.00000000
47 0.41855041 0.00000000 -0.39278865 1.30398067 0.00000000
48 0.00000000 0.78364523 0.00000000 0.00000000 1.72741682
49 0.00000000 -0.00221564 0.00000000 0.00000000 -0.00481275
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00118146 0.00000000 -0.00194095 -0.00058466 0.00000000
52 0.00000000 -0.00221564 0.00000000 0.00000000 -0.00481275
53 0.00079988 0.00000000 0.00058466 -0.00194095 0.00000000
54 0.00000000 -0.01330739 0.00000000 0.00000000 -0.00346247
55 0.00000000 -0.09927952 0.00000000 0.00000000 -0.05237558
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00856224 0.00000000 0.01187141 0.00357594 0.00000000
58 0.00000000 -0.09927952 0.00000000 0.00000000 -0.05237558
59 -0.00579685 0.00000000 -0.00357594 0.01187141 0.00000000
60 0.00000000 -0.04885501 0.00000000 0.00000000 -0.04414940
61 -0.48227490 0.00000000 0.94116126 0.28349919 0.00000000
62 0.14602062 0.00000000 -0.12678469 0.42090011 0.00000000
63 0.00000000 0.27735635 0.00000000 0.00000000 0.45767295
64 -0.21567989 0.00000000 0.42090011 0.12678469 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.21499918 0.00000000 0.42126186 0.12689366 0.00000000
67 0.32651204 0.00000000 -0.28349919 0.94116126 0.00000000
68 0.00000000 0.27735635 0.00000000 0.00000000 0.45767295
69 0.14555977 0.00000000 -0.12689366 0.42126186 0.00000000
70 0.00000000 0.60570600 0.00000000 0.00000000 1.03992762
11 12 13 14 15
1 -2.73241268 0.79647160 -0.47036662 0.00000000 0.00000000
2 -1.26648430 0.53341067 -0.02922595 0.00000000 0.00000000
3 6.42796388 -2.35076787 0.86774265 0.00000000 0.00000000
4 -0.61681988 0.40381618 -0.01326133 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.72505321 -1.90281621
6 0.00000000 0.00000000 0.00000000 1.90281621 0.72505321
7 -0.01063206 -0.23578788 1.55075632 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -2.75420254 7.22807810
9 0.00000000 0.00000000 0.00000000 -7.22807810 -2.75420254
10 0.04239114 0.89744748 -5.76506596 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.51534288 -1.35245630
12 0.00000000 0.00000000 0.00000000 1.35245630 0.51534288
13 0.07367226 -0.45364458 1.08262543 0.00000000 0.00000000
14 -0.05721650 0.01689373 -0.05538926 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00588372 0.01544113
17 -0.05721650 0.01689373 -0.05538926 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.01544113 -0.00588372
19 -0.05432439 0.01516418 0.06954917 0.00000000 0.00000000
20 -0.91252279 0.32388499 0.10398281 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.04069488 -0.10679889
23 -0.91252279 0.32388499 0.10398281 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.10679889 0.04069488
25 -0.92769999 0.36960641 -0.71170452 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 1.07152038 -2.81207821
27 0.00000000 0.00000000 0.00000000 1.25759961 0.47919848
28 -0.00798045 -0.14500601 1.04583409 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.47919848 -1.25759961
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.47978072 -1.25912764
32 0.00000000 0.00000000 0.00000000 2.81207821 1.07152038
33 -0.00798045 -0.14500601 1.04583409 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.25912764 0.47978072
35 -0.01767104 -0.34594385 2.27479009 0.00000000 0.00000000
36 -0.92075265 -2.79419513 -0.56661393 0.00000000 0.00000000
37 -0.25681780 -1.32720747 -0.06782503 0.00000000 0.00000000
38 1.62402573 6.56957503 1.09369812 0.00000000 0.00000000
39 0.02534827 -0.63720505 -0.11396899 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.23226459 -0.60955090
41 0.00000000 0.00000000 0.00000000 0.60955090 0.23226459
42 0.21280193 -0.09512649 -1.30887033 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.87555730 2.29779635
44 0.00000000 0.00000000 0.00000000 -2.29779635 -0.87555730
45 -0.80434255 0.36503323 4.81629258 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.12519914 -0.32857029
47 0.00000000 0.00000000 0.00000000 0.32857029 0.12519914
48 0.40458359 -0.27329948 -0.81964725 0.00000000 0.00000000
49 -0.01943347 -0.05842011 -0.05692674 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01040273 -0.02730074
52 -0.01943347 -0.05842011 -0.05692674 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.02730074 0.01040273
54 -0.01762060 -0.05718568 0.06705201 0.00000000 0.00000000
55 -0.24768666 -0.97108121 0.06062092 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.07171945 0.18821921
58 -0.24768666 -0.97108121 0.06062092 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.18821921 -0.07171945
60 -0.23244018 -0.99305453 -0.72099944 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.34507595 -0.90561092
62 0.00000000 0.00000000 0.00000000 0.40500151 0.15432265
63 0.13139388 -0.05599677 -0.88934472 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.15432265 -0.40500151
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.15429830 -0.40493759
67 0.00000000 0.00000000 0.00000000 0.90561092 0.34507595
68 0.13139388 -0.05599677 -0.88934472 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.40493759 0.15429830
70 0.31233905 -0.13817826 -1.91738468 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.26465856
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02848593
3 0.00000000 0.00000000 0.00000000 0.00000000 0.52207527
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49443120
5 0.44901801 0.72102511 -0.18779782 -0.26454117 0.00000000
6 0.72102511 -0.44901801 -0.26454117 0.18779782 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.63194594
8 -1.70907953 -2.74440943 0.70686813 0.99572895 0.00000000
9 -2.74440943 1.70907953 0.99572895 -0.70686813 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 6.32129643
11 0.37746670 0.60612930 -0.14454172 -0.20360852 0.00000000
12 0.60612930 -0.37746670 -0.20360852 0.14454172 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.66775174
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.02531849 0.04065598 -0.06004539 -0.08458286 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
18 0.04065598 -0.02531849 -0.08458286 0.06004539 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01179220
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02110989
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32 1.94142797 1.14336532 0.00000000 0.00000000 0.00000000
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47 -0.55617832 -0.32755014 0.00000000 0.00000000 0.00000000
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51 -0.00736358 0.01250331 0.00000000 0.00000000 0.00000000
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53 -0.01250331 -0.00736358 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.23020026 -3.48880658 3.57656271
55 0.00000000 0.00000000 0.10359824 -3.22605995 3.42656270
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00854026 -0.01450131 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.10359824 -3.22605995 3.42656270
59 0.01450131 0.00854026 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.19061537 -3.20960532 3.38892530
61 -2.36728554 4.01963772 0.00000000 0.00000000 0.00000000
62 -1.79763664 -1.05868228 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.95265208 0.06933725 0.13276026
64 -1.05868228 1.79763664 0.00000000 0.00000000 0.00000000
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66 -1.06064910 1.80097628 0.00000000 0.00000000 0.00000000
67 -4.01963772 -2.36728554 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.95265208 0.06933725 0.13276026
69 -1.80097628 -1.06064910 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.24199493 0.08673751 0.24288402
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.07261726 -0.74408616 0.03159460 0.00625524 0.00000000
2 -0.00671951 -0.02113421 0.01573324 -0.35949262 0.00000000
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17 0.00034887 -0.00889082 0.00483735 -0.02596368 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00077487
19 0.00032192 -0.00818653 0.00158467 -0.02196065 0.00000000
20 0.00027517 -0.07693339 0.03022925 -0.31583758 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.14145460
28 0.00004712 -0.00389000 -0.06314662 0.03589484 0.00000000
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63 -0.00030843 -0.00377231 0.03201706 -0.09161059 0.00000000
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70 -0.00082709 -0.00648596 0.06757065 -0.19597032 0.00000000
6 7 8 9 10
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46 0.65806185 0.00000000 0.81222249 -0.35307666 0.00000000
47 -1.01742358 0.00000000 -0.35307666 -0.81222249 0.00000000
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11 12 13 14 15
1 0.92075265 2.79419513 0.56661393 0.00000000 0.00000000
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16 17 18 19 20
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59 0.00099563 0.02072289 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.18225207 -3.25570973 3.34516221
61 -2.25049680 0.10812464 0.00000000 0.00000000 0.00000000
62 -0.04835481 -1.00645277 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349
64 -1.00645277 0.04835481 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.00945698 0.04849915 0.00000000 0.00000000 0.00000000
67 -0.10812464 -2.25049680 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349
69 -0.04849915 -1.00945698 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.74632973 0.08312323 0.24408936
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49904838
2 0.05653272
3 0.25070468
4 0.34951211
5 0.44465187
6 0.44465187
7 0.49376744
8 0.59363020
9 0.59363020
10 0.82803714
11 1.13750316
12 1.24199033
13 1.72271084
14 1.82021619
15 1.82021619
16 1.89527665
17 1.89527665
18 1.97625709
19 1.97625709
20 1.99479240
21 2.05983394
22 2.05983394
23 2.11588567
24 2.11971041
25 2.11971041
26 2.29495026
27 2.29495026
28 2.82368368
29 3.07355393
30 3.15292652
31 4.32281551
32 4.42089784
33 4.42089784
34 4.51203719
35 4.51203719
36 4.79097221
37 6.03807648
38 6.03807648
39 6.04048740
40 6.05320677
41 6.05320677
42 6.05399904
43 6.05399904
44 6.08490368
45 6.08490368
46 6.08549238
47 6.08549238
48 6.11384598
49 6.11384598
50 6.23163888
51 8.05665833
52 8.05665833
53 8.08647766
54 8.11526103
55 8.11526103
56 8.16652824
57 8.16652824
58 8.28098646
59 8.28098646
60 8.73349349
61 9.61927801
62 9.69196252
63 9.69285626
64 9.69285626
65 9.74151394
66 9.75797747
67 9.75797747
68 9.95771874
69 22.20533153
70 23.04844464
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49904838
2 0.05653272
3 0.25070468
4 0.34951211
5 0.44465187
6 0.44465187
7 0.49376744
8 0.59363020
9 0.59363020
10 0.82803714
11 1.13750316
12 1.24199033
13 1.72271084
14 1.82021619
15 1.82021619
16 1.89527665
17 1.89527665
18 1.97625709
19 1.97625709
20 1.99479240
21 2.05983394
22 2.05983394
23 2.11588567
24 2.11971041
25 2.11971041
26 2.29495026
27 2.29495026
28 2.82368368
29 3.07355393
30 3.15292652
31 4.32281551
32 4.42089784
33 4.42089784
34 4.51203719
35 4.51203719
36 4.79097221
37 6.03807648
38 6.03807648
39 6.04048740
40 6.05320677
41 6.05320677
42 6.05399904
43 6.05399904
44 6.08490368
45 6.08490368
46 6.08549238
47 6.08549238
48 6.11384598
49 6.11384598
50 6.23163888
51 8.05665833
52 8.05665833
53 8.08647766
54 8.11526103
55 8.11526103
56 8.16652824
57 8.16652824
58 8.28098646
59 8.28098646
60 8.73349349
61 9.61927801
62 9.69196252
63 9.69285626
64 9.69285626
65 9.74151394
66 9.75797747
67 9.75797747
68 9.95771874
69 22.20533153
70 23.04844464
Total CPU time for UHF = 2.024 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.723 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 | 0.561994 | 15.292645 |
| 2 | 0.575614 | 15.663250 |
| 3 | 0.782413 | 21.290549 |
| 4 | 0.797681 | 21.706010 |
| 5 | 0.852163 | 23.188546 |
| 6 | 0.862037 | 23.457233 |
| 7 | 0.968807 | 26.362576 |
| 8 | 0.968807 | 26.362576 |
| 9 | 1.002348 | 27.275277 |
| 10 | 1.002348 | 27.275277 |
| 11 | 1.021112 | 27.785874 |
| 12 | 1.051060 | 28.600811 |
| 13 | 1.112507 | 30.272856 |
| 14 | 1.112507 | 30.272856 |
| 15 | 1.121640 | 30.521376 |
| 16 | 1.121640 | 30.521376 |
| 17 | 1.349556 | 36.723291 |
| 18 | 1.357654 | 36.943649 |
| 19 | 1.692428 | 46.053306 |
| 20 | 1.707979 | 46.476478 |
-------------------------------------------------------------
*** 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| -13.579798 -13.579798| 0.124437 0.124437| 0.955961 0.955961| -13.460841 -13.460841|
| 2| 1.538334 1.538334| -0.882379 -0.882379| 0.976510 0.976510| 0.676682 0.676682|
| 3| 6.822022 6.822022| -0.183580 -0.183580| 0.992532 0.992532| 6.639812 6.639812|
| 4| 9.510709 9.510709| -0.985213 -0.985213| 0.966803 0.966803| 8.558201 8.558201|
| 5| 12.099594 12.099594| -0.450867 -0.450867| 0.984273 0.984273| 11.655817 11.655817|
| 6| 12.099594 12.099594| -0.450867 -0.450867| 0.984273 0.984273| 11.655817 11.655817|
| 7| 13.436096 13.436096| -0.781002 -0.781002| 0.950065 0.950065| 12.694094 12.694094|
| 8| 16.153501 16.153501| -0.655482 -0.655482| 0.971851 0.971851| 15.516469 15.516469|
| 9| 16.153501 16.153501| -0.655482 -0.655482| 0.971851 0.971851| 15.516469 15.516469|
| 10| 22.532038 22.532038| -0.932441 -0.932441| 0.713054 0.713054| 21.867158 21.867158|
| 11| 30.953038 30.953038| -0.170321 -0.170321| 0.218951 0.218951| 30.915746 30.915746|
| 12| 33.796278 33.796278| -0.823402 -0.823402| 0.536694 0.536694| 33.354363 33.354363|
| 13| 46.877350 46.877350| 0.728123 0.728123| 0.177615 0.177615| 47.006675 47.006675|
| 14| 49.530605 49.530605| -0.886737 -0.886737| 0.733692 0.733692| 48.880014 48.880014|
| 15| 49.530605 49.530605| -0.886737 -0.886737| 0.733692 0.733692| 48.880014 48.880014|
| 16| 51.573105 51.573105| -1.022009 -1.022009| 0.841617 0.841617| 50.712964 50.712964|
| 17| 51.573105 51.573105| -1.022009 -1.022009| 0.841617 0.841617| 50.712964 50.712964|
| 18| 53.776695 53.776695| 0.419375 0.419375| 0.404405 0.404405| 53.946292 53.946292|
| 19| 53.776695 53.776695| 0.419375 0.419375| 0.404405 0.404405| 53.946292 53.946292|
| 20| 54.281066 54.281066| -1.399035 -1.399035| 0.455570 0.455570| 53.643707 53.643707|
| 21| 56.050937 56.050937| -0.655728 -0.655728| 0.943896 0.943896| 55.431998 55.431998|
| 22| 56.050937 56.050937| -0.655728 -0.655728| 0.943896 0.943896| 55.431998 55.431998|
| 23| 57.576182 57.576182| -0.980141 -0.980141| 0.702843 0.702843| 56.887296 56.887296|
| 24| 57.680258 57.680258| -0.777489 -0.777489| 0.939165 0.939165| 56.950068 56.950068|
| 25| 57.680258 57.680258| -0.777489 -0.777489| 0.939165 0.939165| 56.950068 56.950068|
| 26| 62.448777 62.448777| -1.481831 -1.481831| 0.403152 0.403152| 61.851374 61.851374|
| 27| 62.448777 62.448777| -1.481831 -1.481831| 0.403152 0.403152| 61.851374 61.851374|
| 28| 76.836347 76.836347| -1.332843 -1.332843| 0.227091 0.227091| 76.533670 76.533670|
| 29| 83.635662 83.635662| 0.588037 0.588037| 0.389689 0.389689| 83.864814 83.864814|
| 30| 85.795501 85.795501| -0.029648 -0.029648| 0.451412 0.451412| 85.782117 85.782117|
| 31| 117.629801 117.629801| -0.746474 -0.746474| 0.707341 0.707341| 117.101790 117.101790|
| 32| 120.298758 120.298758| -0.728870 -0.728870| 0.800012 0.800012| 119.715653 119.715653|
| 33| 120.298758 120.298758| -0.728870 -0.728870| 0.800012 0.800012| 119.715653 119.715653|
| 34| 122.778786 122.778786| -0.953783 -0.953783| 0.799772 0.799772| 122.015977 122.015977|
| 35| 122.778786 122.778786| -0.953783 -0.953783| 0.799772 0.799772| 122.015977 122.015977|
| 36| 130.368994 130.368994| -1.838034 -1.838034| 0.567741 0.567741| 129.325467 129.325467|
| 37| 164.304430 164.304430| -0.855229 -0.855229| 0.947432 0.947432| 163.494159 163.494159|
| 38| 164.304430 164.304430| -0.855229 -0.855229| 0.947432 0.947432| 163.494159 163.494159|
| 39| 164.370034 164.370034| -0.680951 -0.680951| 0.931247 0.931247| 163.735901 163.735901|
| 40| 164.716146 164.716146| -0.952463 -0.952463| 0.949144 0.949144| 163.812122 163.812122|
| 41| 164.716146 164.716146| -0.952463 -0.952463| 0.949144 0.949144| 163.812122 163.812122|
| 42| 164.737705 164.737705| -0.957758 -0.957758| 0.949856 0.949856| 163.827973 163.827973|
| 43| 164.737705 164.737705| -0.957758 -0.957758| 0.949856 0.949856| 163.827973 163.827973|
| 44| 165.578663 165.578663| -0.994932 -0.994932| 0.947854 0.947854| 164.635613 164.635613|
| 45| 165.578663 165.578663| -0.994932 -0.994932| 0.947854 0.947854| 164.635613 164.635613|
| 46| 165.594682 165.594682| -0.993561 -0.993561| 0.946805 0.946805| 164.653974 164.653974|
| 47| 165.594682 165.594682| -0.993561 -0.993561| 0.946805 0.946805| 164.653974 164.653974|
| 48| 166.366223 166.366223| -1.003105 -1.003105| 0.936184 0.936184| 165.427131 165.427131|
| 49| 166.366223 166.366223| -1.003105 -1.003105| 0.936184 0.936184| 165.427131 165.427131|
| 50| 169.571531 169.571531| -1.093279 -1.093279| 0.910662 0.910662| 168.575924 168.575924|
| 51| 219.232840 219.232840| -2.052364 -2.052364| 0.881295 0.881295| 217.424102 217.424102|
| 52| 219.232840 219.232840| -2.052364 -2.052364| 0.881295 0.881295| 217.424102 217.424102|
| 53| 220.044265 220.044265| -1.636571 -1.636571| 0.843861 0.843861| 218.663227 218.663227|
| 54| 220.827501 220.827501| -2.387321 -2.387321| 0.862464 0.862464| 218.768521 218.768521|
| 55| 220.827501 220.827501| -2.387321 -2.387321| 0.862464 0.862464| 218.768521 218.768521|
| 56| 222.222552 222.222552| -2.529471 -2.529471| 0.849567 0.849567| 220.073598 220.073598|
| 57| 222.222552 222.222552| -2.529471 -2.529471| 0.849567 0.849567| 220.073598 220.073598|
| 58| 225.337119 225.337119| -2.612085 -2.612085| 0.294808 0.294808| 224.567055 224.567055|
| 59| 225.337119 225.337119| -2.612085 -2.612085| 0.294808 0.294808| 224.567055 224.567055|
| 60| 237.650463 237.650463| -1.441659 -1.441659| 0.311761 0.311761| 237.201010 237.201010|
| 61| 261.753887 261.753887| -2.591571 -2.591571| 0.558943 0.558943| 260.305346 260.305346|
| 62| 263.731733 263.731733| -2.630688 -2.630688| 0.772508 0.772508| 261.699506 261.699506|
| 63| 263.756053 263.756053| -1.911805 -1.911805| 0.821560 0.821560| 262.185390 262.185390|
| 64| 263.756053 263.756053| -1.911805 -1.911805| 0.821560 0.821560| 262.185390 262.185390|
| 65| 265.080096 265.080096| -2.567631 -2.567631| 0.863615 0.863615| 262.862651 262.862651|
| 66| 265.528092 265.528092| -1.999438 -1.999438| 0.857275 0.857275| 263.814024 263.814024|
| 67| 265.528092 265.528092| -1.999438 -1.999438| 0.857275 0.857275| 263.814024 263.814024|
| 68| 270.963329 270.963329| -2.260476 -2.260476| 0.807065 0.807065| 269.138976 269.138976|
| 69| 604.237848 604.237848| -0.858836 -0.858836| 0.972939 0.972939| 603.402253 603.402253|
| 70| 627.180124 627.180124| -3.775201 -3.775201| 0.096168 0.096168| 626.817072 626.817072|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.460841 eV
UG0W0 LUMO energy: 0.676682 eV
UG0W0 HOMO-LUMO gap : 14.137523 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.032984 au
RPA@UG0W0 correlation energy: -0.030028 au
GM@UG0W0 total energy : -1.059996 au
GM@UG0W0 correlation energy: -0.057041 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.281290 | 7.654282 |
| 2 | 0.299538 | 8.150834 |
| 3 | 0.469776 | 12.783254 |
| 4 | 0.487117 | 13.255136 |
| 5 | 0.575305 | 15.654834 |
| 6 | 0.575305 | 15.654834 |
| 7 | 0.597585 | 16.261109 |
| 8 | 0.599249 | 16.306395 |
| 9 | 0.611083 | 16.628407 |
| 10 | 0.611083 | 16.628407 |
| 11 | 0.641041 | 17.443603 |
| 12 | 0.670640 | 18.249047 |
| 13 | 0.807011 | 21.959884 |
| 14 | 0.807011 | 21.959884 |
| 15 | 0.816136 | 22.208205 |
| 16 | 0.816136 | 22.208205 |
| 17 | 1.012980 | 27.564603 |
| 18 | 1.024066 | 27.866252 |
| 19 | 1.276986 | 34.748562 |
| 20 | 1.282410 | 34.896145 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.029728 1.060340 0.211741
3 -0.000000 0.000000 -0.486393 0.236578 0.074092
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 0.000000 -0.000000 0.326124 0.106357 0.042490
9 0.709638 1.130843 0.000000 1.782392 0.726126
10 1.130843 -0.709638 -0.000000 1.782392 0.726126
11 0.000000 0.000000 -0.797633 0.636218 0.271895
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.011993 0.148897 -0.000000 0.022314 0.012005
14 0.148897 -0.011993 -0.000000 0.022314 0.012005
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 -0.234275 0.054885 0.037470
19 0.000000 -0.000000 -0.043862 0.001924 0.001638
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.654282 eV f = 0.0000 <S**2> = 0.2442
-------------------------------------------------------------
1A -> 2A = 0.696565
1A -> 4A = -0.104632
1B -> 2B = -0.696565
1B -> 4B = 0.104632
-------------------------------------------------------------
Excitation n. 2: 8.150834 eV f = 0.2117 <S**2> = 0.1516
-------------------------------------------------------------
1A -> 2A = -0.696210
1B -> 2B = -0.696210
-------------------------------------------------------------
Excitation n. 3: 12.783254 eV f = 0.0741 <S**2> = 1.1072
-------------------------------------------------------------
1A -> 3A = 0.694217
1B -> 3B = -0.694217
-------------------------------------------------------------
Excitation n. 4: 13.255136 eV f = 0.0000 <S**2> = 0.9943
-------------------------------------------------------------
1A -> 3A = -0.702750
1B -> 3B = -0.702750
-------------------------------------------------------------
Excitation n. 5: 15.654834 eV f = 0.0000 <S**2> = 1.1710
-------------------------------------------------------------
1A -> 5A = -0.688139
1A -> 9A = -0.144380
1B -> 5B = 0.650687
1B -> 6B = -0.228246
1B -> 9B = -0.149885
-------------------------------------------------------------
Excitation n. 6: 15.654834 eV f = 0.0000 <S**2> = 1.1710
-------------------------------------------------------------
1A -> 6A = -0.688139
1A -> 8A = -0.144380
1B -> 5B = 0.228246
1B -> 6B = 0.650687
1B -> 8B = 0.149885
-------------------------------------------------------------
Excitation n. 7: 16.261109 eV f = 0.0000 <S**2> = 0.9401
-------------------------------------------------------------
1A -> 2A = -0.107040
1A -> 4A = -0.693742
1B -> 2B = 0.107040
1B -> 4B = 0.693742
-------------------------------------------------------------
Excitation n. 8: 16.306395 eV f = 0.0425 <S**2> = 0.8779
-------------------------------------------------------------
1A -> 4A = -0.664818
1A -> 7A = 0.198058
1B -> 4B = -0.664818
1B -> 7B = -0.198058
-------------------------------------------------------------
Excitation n. 9: 16.628407 eV f = 0.7261 <S**2> = 0.8539
-------------------------------------------------------------
1A -> 5A = 0.679263
1A -> 9A = 0.187098
1B -> 5B = 0.616013
1B -> 6B = -0.287199
1B -> 9B = -0.191826
-------------------------------------------------------------
Excitation n. 10: 16.628407 eV f = 0.7261 <S**2> = 0.8539
-------------------------------------------------------------
1A -> 6A = 0.679263
1A -> 8A = 0.187098
1B -> 5B = 0.287199
1B -> 6B = 0.616013
1B -> 8B = 0.191826
-------------------------------------------------------------
Excitation n. 11: 17.443603 eV f = 0.2719 <S**2> = 1.1172
-------------------------------------------------------------
1A -> 4A = -0.213815
1A -> 7A = -0.659982
1A -> 10A = 0.106737
1B -> 4B = -0.213815
1B -> 7B = 0.659982
1B -> 10B = 0.106737
-------------------------------------------------------------
Excitation n. 12: 18.249047 eV f = 0.0000 <S**2> = 0.7328
-------------------------------------------------------------
1A -> 7A = 0.693083
1A -> 10A = -0.110434
1B -> 7B = 0.693083
1B -> 10B = 0.110434
-------------------------------------------------------------
Excitation n. 13: 21.959884 eV f = 0.0120 <S**2> = 1.1451
-------------------------------------------------------------
1A -> 5A = -0.169290
1A -> 8A = -0.143086
1A -> 9A = 0.664128
1B -> 5B = -0.118400
1B -> 6B = 0.154305
1B -> 8B = -0.219944
1B -> 9B = -0.642778
-------------------------------------------------------------
Excitation n. 14: 21.959884 eV f = 0.0120 <S**2> = 1.1451
-------------------------------------------------------------
1A -> 6A = -0.169290
1A -> 8A = 0.664128
1A -> 9A = 0.143086
1B -> 5B = -0.154305
1B -> 6B = -0.118400
1B -> 8B = 0.642778
1B -> 9B = -0.219944
-------------------------------------------------------------
Excitation n. 15: 22.208205 eV f = 0.0000 <S**2> = 0.8297
-------------------------------------------------------------
1A -> 5A = 0.151929
1A -> 8A = -0.330127
1A -> 9A = -0.605430
1B -> 5B = -0.151674
1B -> 8B = 0.256887
1B -> 9B = -0.639951
-------------------------------------------------------------
Excitation n. 16: 22.208205 eV f = 0.0000 <S**2> = 0.8297
-------------------------------------------------------------
1A -> 6A = -0.151929
1A -> 8A = 0.605430
1A -> 9A = -0.330127
1B -> 6B = 0.151674
1B -> 8B = -0.639951
1B -> 9B = -0.256887
-------------------------------------------------------------
Excitation n. 17: 27.564603 eV f = 0.0000 <S**2> = 1.2342
-------------------------------------------------------------
1A -> 7A = -0.106767
1A -> 10A = -0.694076
1B -> 7B = -0.106767
1B -> 10B = 0.694076
-------------------------------------------------------------
Excitation n. 18: 27.866252 eV f = 0.0375 <S**2> = 0.7653
-------------------------------------------------------------
1A -> 7A = 0.104402
1A -> 10A = 0.695182
1B -> 7B = -0.104402
1B -> 10B = 0.695182
-------------------------------------------------------------
Excitation n. 19: 34.748562 eV f = 0.0016 <S**2> = 1.0760
-------------------------------------------------------------
1A -> 11A = 0.696315
1A -> 12A = -0.101599
1B -> 11B = -0.696315
1B -> 12B = 0.101599
-------------------------------------------------------------
Excitation n. 20: 34.896145 eV f = 0.0000 <S**2> = 0.9650
-------------------------------------------------------------
1A -> 11A = -0.686852
1A -> 12A = 0.155081
1B -> 11B = -0.686852
1B -> 12B = 0.155081
Thomas-Reiche-Kuhn sum rule = 2.115588
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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 = -1.0029552763
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.514 seconds
Total CPU time for QuAcK = 19.445 seconds
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