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sfBSE/output/H2/SF-BSE/h2_sf_bse_51.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.321354 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.6691783764
------------------
Nuclear repulsion energy = 0.1763924036
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.991 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9904609629 | -0.6251132445 | 1.000000 |
| 2 | -0.9982273659 | -0.6266879001 | 0.017461 |
| 3 | -0.9991403891 | -0.6268198965 | 0.007095 |
| 4 | -0.9992656514 | -0.6268473633 | 0.002839 |
| 5 | -0.9992839182 | -0.6268581720 | 0.001128 |
| 6 | -0.9992866482 | -0.6268627644 | 0.000447 |
| 7 | -0.9992870612 | -0.6268646615 | 0.000177 |
| 8 | -0.9992871242 | -0.6268654266 | 0.000070 |
| 9 | -0.9992871339 | -0.6268657311 | 0.000028 |
| 10 | -0.9992871354 | -0.6268658514 | 0.000011 |
| 11 | -0.9992871356 | -0.6268658988 | 0.000004 |
| 12 | -0.9992871356 | -0.6268659174 | 0.000002 |
| 13 | -0.9992871356 | -0.6268659247 | 0.000001 |
| 14 | -0.9992871357 | -0.6268659276 | 0.000000 |
| 15 | -0.9992871357 | -0.6268659287 | 0.000000 |
| 16 | -0.9992871357 | -0.6268659291 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3511383859 au
One-electron a energy: -1.3511383859 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0046402296 au
Kinetic a energy: 1.0046402296 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3557786154 au
Potential a energy: -2.3557786154 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1754588467 au
Two-electron aa energy: 0.1754588467 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8023247758 au
Hartree aa energy: 0.8023247758 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6268659291 au
Exchange a energy: -0.6268659291 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1756795392 au
Nuclear repulsion: 0.1763924036 au
UHF energy: -0.9992871357 au
-------------------------------------------------
UHF HOMO a energy: -13.263168 eV
UHF LUMO a energy: 6.471434 eV
UHF HOMOa-LUMOa gap: 19.734602 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.749641 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.70112435 0.72994901 -0.01630386 0.08070557 -0.15247268
2 0.00389155 -0.00299806 -0.15906942 0.18388028 -0.06803664
3 0.00528578 -0.00434671 1.76697197 -1.92911847 0.55068320
4 0.00831412 0.00481298 -1.26857510 1.64189210 -0.24595391
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00048663 -0.00017148 0.00881292 -0.02752449 0.51427475
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00117849 -0.00003506 -0.03715825 0.09272764 -1.86154913
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00196050 -0.00181863 -0.00328241 -0.07302887 1.02315796
14 -0.00052279 0.00047868 -0.01605420 0.01781134 -0.00325797
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00052279 0.00047868 -0.01605420 0.01781134 -0.00325797
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00043705 0.00053903 -0.01848087 0.01512412 -0.00954007
20 -0.00026555 0.00088578 -0.19381150 0.19561585 -0.07975180
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00026555 0.00088578 -0.19381150 0.19561585 -0.07975180
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00084834 0.00038303 -0.18461236 0.20548198 -0.05096476
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00023014 -0.00001699 0.00578310 -0.01803889 0.33392069
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00023014 -0.00001699 0.00578310 -0.01803889 0.33392069
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00062596 -0.00013649 0.01415894 -0.03888289 0.74948351
36 -0.70112393 -0.72994948 -0.01630388 -0.08070556 -0.15247265
37 0.00389154 0.00299805 -0.15906933 -0.18388034 -0.06803671
38 0.00528580 0.00434670 1.76697106 1.92911923 0.55068379
39 0.00831415 -0.00481291 -1.26857433 -1.64189266 -0.24595435
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00048661 -0.00017152 -0.00881289 -0.02752438 -0.51427470
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00117843 -0.00003492 0.03715816 0.09272725 1.86154893
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00196042 -0.00181874 0.00328247 -0.07302864 -1.02315782
49 -0.00052279 -0.00047868 -0.01605419 -0.01781135 -0.00325797
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00052279 -0.00047868 -0.01605419 -0.01781135 -0.00325797
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00043705 -0.00053903 -0.01848087 -0.01512413 -0.00954008
55 -0.00026555 -0.00088578 -0.19381140 -0.19561593 -0.07975187
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00026555 -0.00088578 -0.19381140 -0.19561593 -0.07975187
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00084834 -0.00038303 -0.18461226 -0.20548206 -0.05096483
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00023013 -0.00001701 -0.00578309 -0.01803882 -0.33392066
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00023013 -0.00001701 -0.00578309 -0.01803882 -0.33392066
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00062593 -0.00013655 -0.01415891 -0.03888273 -0.74948343
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.05841212
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08304061
3 0.00000000 0.00000000 0.00000000 0.00000000 0.66829535
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.59006141
5 0.52283693 0.09836839 -0.32400057 0.38160602 0.00000000
6 -0.09836839 0.52283693 -0.38160602 -0.32400057 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46102625
8 -1.88849200 -0.35530758 1.16877532 -1.37657687 0.00000000
9 0.35530758 -1.88849200 1.37657687 1.16877532 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.65646083
11 1.04328427 0.19628720 -0.68299264 0.80442481 0.00000000
12 -0.19628720 1.04328427 -0.80442481 -0.68299264 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.10033773
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00142173
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00106392 -0.00020017 -0.00069082 0.00081365 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00142173
18 0.00020017 -0.00106392 -0.00081365 -0.00069082 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00997817
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08227743
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00469424 0.00088319 0.00304601 -0.00358757 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08227743
24 -0.00088319 0.00469424 0.00358757 0.00304601 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04062983
26 0.76188933 0.14334456 -0.47078958 0.55449326 0.00000000
27 -0.06410563 0.34072726 -0.24797693 -0.21054350 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837723
29 0.34072726 0.06410563 -0.21054350 0.24797693 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.34113566 0.06418247 -0.21027811 0.24766435 0.00000000
32 -0.14334456 0.76188933 -0.55449326 -0.47078958 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837723
34 -0.06418247 0.34113566 -0.24766435 -0.21027811 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.66433501
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05841209
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08304057
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.66829508
39 0.00000000 0.00000000 0.00000000 0.00000000 0.59006134
40 0.52283648 0.09836831 0.32400090 -0.38160640 0.00000000
41 -0.09836831 0.52283648 0.38160640 0.32400090 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.46102634
43 -1.88849038 -0.35530727 -1.16877650 1.37657827 0.00000000
44 0.35530727 -1.88849038 -1.37657827 -1.16877650 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.65646115
46 1.04328331 0.19628702 0.68299328 -0.80442557 0.00000000
47 -0.19628702 1.04328331 0.80442557 0.68299328 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.10033788
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00142173
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00106392 0.00020017 -0.00069082 0.00081365 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00142173
53 -0.00020017 0.00106392 -0.00081365 -0.00069082 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00997817
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08227739
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00469425 -0.00088319 0.00304601 -0.00358757 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08227739
59 0.00088319 -0.00469425 0.00358757 0.00304601 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04062980
61 0.76188867 0.14334443 0.47079005 -0.55449383 0.00000000
62 -0.06410558 0.34072697 0.24797718 0.21054371 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837729
64 0.34072697 0.06410558 0.21054371 -0.24797718 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.34113537 0.06418242 0.21027832 -0.24766460 0.00000000
67 -0.14334443 0.76188867 0.55449383 0.47079005 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837729
69 -0.06418242 0.34113537 0.24766460 0.21027832 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.66433514
11 12 13 14 15
1 2.10025175 -2.01744037 0.10478652 0.00000000 0.00000000
2 0.90693681 -0.96209580 0.09638901 0.00000000 0.00000000
3 -4.86205895 4.82512833 -0.27198139 0.00000000 0.00000000
4 0.44330897 -0.66325416 -0.00503232 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.76868258 1.38291523
6 0.00000000 0.00000000 0.00000000 1.38291523 0.76868258
7 -0.07366036 -0.04875025 1.44891597 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.91593234 -5.24597196
9 0.00000000 0.00000000 0.00000000 -5.24597196 -2.91593234
10 0.28028166 0.18283181 -5.50613796 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.54558074 0.98153898
12 0.00000000 0.00000000 0.00000000 0.98153898 0.54558074
13 -0.03795824 -0.09784394 0.97197920 0.00000000 0.00000000
14 0.04254777 -0.04245839 0.01294325 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00354386 -0.00637566
17 0.04254777 -0.04245839 0.01294325 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00637566 -0.00354386
19 0.05171777 -0.03696206 -0.02459436 0.00000000 0.00000000
20 0.71835222 -0.67118488 -0.05180793 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.02261563 0.04068715
23 0.71835222 -0.67118488 -0.05180793 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.04068715 0.02261563
25 0.67356313 -0.69675809 0.18858601 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.13685240 2.04527922
27 0.00000000 0.00000000 0.00000000 0.91467667 0.50841585
28 -0.04799013 -0.03036539 0.95672345 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.50841585 0.91467667
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.50885052 0.91545867
32 0.00000000 0.00000000 0.00000000 2.04527922 1.13685240
33 -0.04799013 -0.03036539 0.95672345 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.91545867 0.50885052
35 -0.11132038 -0.07114312 2.14465124 0.00000000 0.00000000
36 2.10025086 2.01744128 0.10478652 0.00000000 0.00000000
37 0.90693639 0.96209619 0.09638900 0.00000000 0.00000000
38 -4.86205687 -4.82513047 -0.27198132 0.00000000 0.00000000
39 0.44330869 0.66325435 -0.00503238 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.76868203 1.38291424
41 0.00000000 0.00000000 0.00000000 1.38291424 0.76868203
42 0.07366037 -0.04875023 -1.44891568 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.91593023 -5.24596816
44 0.00000000 0.00000000 0.00000000 -5.24596816 -2.91593023
45 -0.28028167 0.18283172 5.50613686 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.54558032 0.98153823
47 0.00000000 0.00000000 0.00000000 0.98153823 0.54558032
48 0.03795824 -0.09784394 -0.97197895 0.00000000 0.00000000
49 0.04254775 0.04245841 0.01294325 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00354386 0.00637566
52 0.04254775 0.04245841 0.01294325 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00637566 0.00354386
54 0.05171775 0.03696208 -0.02459436 0.00000000 0.00000000
55 0.71835193 0.67118520 -0.05180795 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.02261563 -0.04068715
58 0.71835193 0.67118520 -0.05180795 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.04068715 -0.02261563
60 0.67356283 0.69675839 0.18858600 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.13685159 2.04527775
62 0.00000000 0.00000000 0.00000000 0.91467602 0.50841549
63 0.04799013 -0.03036538 -0.95672326 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.50841549 0.91467602
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.50885015 0.91545801
67 0.00000000 0.00000000 0.00000000 2.04527775 1.13685159
68 0.04799013 -0.03036538 -0.95672326 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.91545801 0.50885015
70 0.11132038 -0.07114309 -2.14465082 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.09265465 0.00000000 0.00000000
2 0.00000000 0.00000000 0.07292420 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.07179048 0.00000000 0.00000000
4 0.00000000 0.00000000 0.20185934 0.00000000 0.00000000
5 0.98331804 1.25728297 0.00000000 -0.00871059 -0.09400394
6 1.25728297 -0.98331804 0.00000000 0.09400394 -0.00871059
7 0.00000000 0.00000000 1.43560949 0.00000000 0.00000000
8 -3.73764686 -4.77900288 0.00000000 0.03371051 0.36380102
9 -4.77900288 3.73764686 0.00000000 -0.36380102 0.03371051
10 0.00000000 0.00000000 -5.44927087 0.00000000 0.00000000
11 0.72745397 0.93013192 0.00000000 -0.00749145 -0.08084707
12 0.93013192 -0.72745397 0.00000000 0.08084707 -0.00749145
13 0.00000000 0.00000000 1.15031987 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03581633 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00565818 0.00723462 0.00000000 -0.00958670 -0.10345892
17 0.00000000 0.00000000 -0.03581633 0.00000000 0.00000000
18 0.00723462 -0.00565818 0.00000000 0.10345892 -0.00958670
19 0.00000000 0.00000000 0.05592652 0.00000000 0.00000000
20 0.00000000 0.00000000 0.20370595 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.03715648 -0.04750875 0.00000000 0.07024184 0.75804412
23 0.00000000 0.00000000 0.20370595 0.00000000 0.00000000
24 -0.04750875 0.03715648 0.00000000 -0.75804412 0.07024184
25 0.00000000 0.00000000 -0.42418417 0.00000000 0.00000000
26 1.45201769 1.85656832 0.00000000 -0.01268668 -0.13691357
27 0.83028259 -0.64936205 0.00000000 0.06122961 -0.00567365
28 0.00000000 0.00000000 0.94937723 0.00000000 0.00000000
29 0.64936205 0.83028259 0.00000000 -0.00567365 -0.06122961
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.64876431 0.82951831 0.00000000 -0.00566507 -0.06113694
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29 -1.11212429 1.18916759 0.00000000 0.00000000 0.00000000
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31 -1.11313037 1.19024336 0.00000000 0.00000000 0.00000000
32 -2.65905958 -2.48678552 0.00000000 0.00000000 0.00000000
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34 -1.19024336 -1.11313037 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.88931040 0.09640195 -0.01675867
36 0.00000000 0.00000000 0.03166913 53.75967253 -54.67510102
37 0.00000000 0.00000000 -0.03889718 -26.12123831 26.42026215
38 0.00000000 0.00000000 0.05443604 -31.56550675 32.40616704
39 0.00000000 0.00000000 -0.09886694 -15.18305774 15.26092597
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41 0.72935882 0.68210542 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.15932773 -0.05892062 -0.01128818
43 -4.44952513 4.75776954 0.00000000 0.00000000 0.00000000
44 -4.75776954 -4.44952513 0.00000000 0.00000000 0.00000000
45 0.00000000 -0.00000000 -7.07611982 0.21194852 0.03330876
46 0.33652559 -0.35983867 0.00000000 0.00000000 0.00000000
47 0.35983867 0.33652559 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.62179633 -0.03091681 0.01100723
49 0.00000000 0.00000000 -0.01839313 3.50127765 -3.52399517
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00451426 -0.00482699 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.01839313 3.50127765 -3.52399517
53 0.00482699 0.00451426 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.05446299 3.48165872 -3.54103201
55 0.00000000 0.00000000 0.01928836 3.21089518 -3.35083851
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00374906 0.00400878 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01928836 3.21089518 -3.35083851
59 -0.00400878 -0.00374906 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.04415748 3.23772834 -3.32911074
61 2.48679420 -2.65906885 0.00000000 0.00000000 0.00000000
62 1.18917174 1.11212817 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.73174930 -0.03747520 -0.00188190
64 1.11212817 -1.18917174 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.11313424 -1.19024751 0.00000000 0.00000000 0.00000000
67 2.65906885 2.48679420 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.73174930 -0.03747520 -0.00188190
69 1.19024751 1.11313424 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.88931574 -0.09640196 -0.01675865
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49517585 0.54440499 -0.01059280 -0.01808067 0.15865362
2 0.01117592 0.01711225 0.26065396 0.26836506 0.04808587
3 -0.51968440 -0.58041006 -2.17058995 -2.20787362 -0.37011896
4 0.54253210 0.71528352 1.19395709 1.52845989 0.13326633
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00582496 -0.00337397 -0.05828855 -0.02209246 -0.55198256
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.02272108 0.01045333 0.21577263 0.07647374 2.01388566
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00696999 -0.00751683 -0.09245152 -0.05085618 -1.05020760
14 0.00587465 0.00660649 0.01803527 0.01887331 0.00167965
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00587465 0.00660649 0.01803527 0.01887331 0.00167965
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00665367 0.00582001 0.02156326 0.01592483 0.00792109
20 0.05448466 0.05646573 0.24725745 0.22957039 0.06055950
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05448466 0.05646573 0.24725745 0.22957039 0.06055950
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05168274 0.05917913 0.23278349 0.24112037 0.03223240
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00384770 -0.00222421 -0.03783775 -0.01478629 -0.35923488
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00384770 -0.00222421 -0.03783775 -0.01478629 -0.35923488
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35 -0.00892028 -0.00462034 -0.08635613 -0.03144242 -0.80598535
36 0.49517540 -0.54440534 -0.01059228 0.01808091 0.15865371
37 0.01117591 -0.01711227 0.26064626 -0.26837258 0.04808588
38 -0.51968402 0.58041061 -2.17052648 2.20793617 -0.37011897
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00696995 -0.00751676 0.09245011 -0.05085892 1.05020744
49 0.00587465 -0.00660650 0.01803473 -0.01887382 0.00167965
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00587465 -0.00660650 0.01803473 -0.01887382 0.00167965
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00665367 -0.00582002 0.02156280 -0.01592545 0.00792109
55 0.05448462 -0.05646578 0.24725085 -0.22957752 0.06055951
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05448462 -0.05646578 0.24725085 -0.22957752 0.06055951
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05168270 -0.05917919 0.23277656 -0.24112708 0.03223239
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00384769 -0.00222419 0.03783733 -0.01478740 0.35923484
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00384769 -0.00222419 0.03783733 -0.01478740 0.35923484
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00892026 -0.00462030 0.08635524 -0.03144494 0.80598525
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09853272
3 0.00000000 0.00000000 0.00000000 0.00000000 0.71945196
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.57169777
5 -0.57492873 0.05640939 -0.54015318 0.08226859 0.00000000
6 0.05640939 0.57492873 -0.08226859 -0.54015318 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.50893265
8 2.09438119 -0.20549114 1.96716722 -0.29961142 0.00000000
9 -0.20549114 -2.09438119 0.29961142 1.96716722 0.00000000
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11 -1.09295263 0.10723553 -1.08127964 0.16468541 0.00000000
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18 -0.00011086 -0.00112993 -0.00016787 -0.00110221 0.00000000
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24 0.00048376 0.00493056 0.00072735 0.00477560 0.00000000
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26 -0.83967931 0.08238551 -0.78686421 0.11984416 0.00000000
27 0.03684392 0.37551600 -0.05359594 -0.35189637 0.00000000
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29 -0.37551600 0.03684392 -0.35189637 0.05359594 0.00000000
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31 -0.37593642 0.03688517 -0.35148382 0.05353310 0.00000000
32 0.08238551 0.83967931 -0.11984416 -0.78686421 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.33037370
34 0.03688517 0.37593642 -0.05353310 -0.35148382 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.73578294
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07997988
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09853271
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.71945192
39 0.00000000 0.00000000 0.00000000 0.00000000 0.57169780
40 -0.57492834 0.05640935 0.54015362 -0.08226865 0.00000000
41 0.05640935 0.57492834 0.08226865 0.54015362 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.50893275
43 2.09437979 -0.20549100 -1.96716881 0.29961167 0.00000000
44 -0.20549100 -2.09437979 -0.29961167 -1.96716881 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.85034856
46 -1.09295185 0.10723545 1.08128045 -0.16468553 0.00000000
47 0.10723545 1.09295185 0.16468553 1.08128045 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.14865615
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00144114
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51 -0.00112993 0.00011086 -0.00110221 0.00016787 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00144114
53 0.00011086 0.00112993 -0.00016787 -0.00110221 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01057033
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09002194
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00493058 -0.00048377 0.00477558 -0.00072735 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09002194
59 -0.00048377 -0.00493058 0.00072735 0.00477558 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04658650
61 -0.83967875 0.08238545 0.78686485 -0.11984426 0.00000000
62 0.03684389 0.37551575 0.05359598 0.35189666 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.33037377
64 -0.37551575 0.03684389 0.35189666 -0.05359598 0.00000000
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67 0.08238545 0.83967875 0.11984426 0.78686485 0.00000000
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69 0.03688514 0.37593617 0.05353315 0.35148411 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.73578309
11 12 13 14 15
1 -2.16539939 -2.08182215 0.10947265 0.00000000 0.00000000
2 -0.88621067 -0.94583845 0.09852937 0.00000000 0.00000000
3 4.78156337 4.76528766 -0.28409038 0.00000000 0.00000000
4 -0.34893866 -0.56029608 -0.00433807 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.08700032 1.17953920
6 0.00000000 0.00000000 0.00000000 1.17953920 1.08700032
7 0.06755203 -0.04296598 1.46557155 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 4.10215628 -4.45138244
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27 0.00000000 0.00000000 0.00000000 0.77939417 0.71824804
28 0.04391775 -0.02658160 0.96677731 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 1.74277835 1.60605143
33 0.04391775 -0.02658160 0.96677731 0.00000000 0.00000000
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36 -2.16539775 2.08182388 0.10947272 0.00000000 0.00000000
37 -0.88620992 0.94583915 0.09852939 0.00000000 0.00000000
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42 -0.06755207 -0.04296591 -1.46557118 0.00000000 0.00000000
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52 -0.04404851 0.04445501 0.01426964 0.00000000 0.00000000
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58 -0.73800101 0.69329184 -0.05338010 0.00000000 0.00000000
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60 -0.69195958 0.72176656 0.20504500 0.00000000 0.00000000
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63 -0.04391778 -0.02658155 -0.96677707 0.00000000 0.00000000
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68 -0.04391778 -0.02658155 -0.96677707 0.00000000 0.00000000
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70 -0.10214177 -0.06274070 -2.16704231 0.00000000 0.00000000
16 17 18 19 20
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2 0.00000000 0.00000000 0.07357883 0.00000000 0.00000000
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6 1.08133717 1.20498057 0.00000000 0.04382892 0.09423953
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21 22 23 24 25
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61 62 63 64 65
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58 -0.66165206 -0.69700871 0.00000000 0.00000000 -0.11176652
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60 -0.68511426 -0.68123815 0.00000000 0.00000000 -0.08106783
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63 -0.18355477 -0.01254635 0.00000000 0.00000000 1.57372562
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 -0.00000000 2.46104911 2.55561443 0.00000000
68 -0.18355477 -0.01254635 0.00000000 0.00000000 1.57372562
69 0.00000000 0.00000000 1.09966479 1.14191918 0.00000000
70 -0.40036968 -0.03677158 0.00000000 0.00000000 3.50965707
66 67 68 69 70
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2 0.00000000 0.00000000 -0.03663484 -26.12142294 -26.42049142
3 0.00000000 0.00000000 0.06031486 -31.56582546 -32.40658221
4 0.00000000 0.00000000 -0.09560181 -15.18366695 -15.26160731
5 0.68315549 -0.71041626 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -1.14512603 0.05889695 -0.01131717
8 -4.48828306 4.66738434 0.00000000 0.00000000 0.00000000
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29 1.12250350 -1.16729609 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.12351164 -1.16834446 0.00000000 0.00000000 0.00000000
32 2.61015340 2.50999413 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.72234155 0.03746071 -0.00190223
34 1.16834446 1.12351164 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.86808588 0.09636223 -0.01679713
36 0.00000000 0.00000000 -0.02190922 53.76138629 -54.67700925
37 0.00000000 0.00000000 0.03663433 -26.12141901 26.42049530
38 0.00000000 0.00000000 -0.06031649 -31.56582064 32.40658690
39 0.00000000 0.00000000 0.09560117 -15.18366468 15.26160957
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43 4.48830078 -4.66740278 0.00000000 0.00000000 0.00000000
44 4.66740278 4.48830078 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 7.03322971 0.21186412 0.03340456
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47 -0.35253229 -0.33900459 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.61718671 -0.03090239 0.01098243
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00453824 0.00471933 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01778722 3.50119065 -3.52389026
53 -0.00471933 -0.00453824 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.05446229 3.48156374 -3.54093677
55 0.00000000 0.00000000 -0.01848476 3.21065619 -3.35061102
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00376336 -0.00391353 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.01848476 3.21065619 -3.35061102
59 0.00391353 0.00376336 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.04433758 3.23748556 -3.32888135
61 -2.51000410 2.61016378 0.00000000 0.00000000 0.00000000
62 -1.16730073 -1.12250796 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.72234427 -0.03746071 -0.00190222
64 -1.12250796 1.16730073 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.12351610 1.16834909 0.00000000 0.00000000 0.00000000
67 -2.61016378 -2.51000410 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.72234427 -0.03746071 -0.00190222
69 -1.16834909 -1.12351610 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.86809196 -0.09636224 -0.01679711
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51280823
2 -0.48741246
3 0.23782081
4 0.26060168
5 0.39936086
6 0.45995403
7 0.45995403
8 0.49690305
9 0.49690305
10 0.62953146
11 1.09495229
12 1.15287304
13 1.76843901
14 1.80082963
15 1.80082963
16 1.85034433
17 1.85034433
18 1.91550668
19 2.06593160
20 2.06593160
21 2.06819886
22 2.06819886
23 2.06859660
24 2.06859660
25 2.07064675
26 2.07358277
27 2.07358277
28 2.19329710
29 3.02518068
30 3.09787224
31 4.41075537
32 4.41075537
33 4.43039903
34 4.45446607
35 4.45446607
36 4.56461937
37 6.05550291
38 6.05550291
39 6.05550428
40 6.05550428
41 6.05550552
42 6.05550552
43 6.05553328
44 6.05553328
45 6.05555935
46 6.05555935
47 6.05555941
48 6.05555941
49 6.05655154
50 6.05817174
51 8.11553245
52 8.11970409
53 8.11970409
54 8.12150832
55 8.12150832
56 8.12172667
57 8.12172667
58 8.12385987
59 8.12385987
60 8.15039817
61 9.61852740
62 9.66750381
63 9.69141601
64 9.69141601
65 9.71001775
66 9.71195450
67 9.71195450
68 9.75866394
69 22.22915515
70 22.67436911
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02754879
2 0.07380447
3 0.35999856
4 0.36127117
5 0.46513403
6 0.52556398
7 0.52556398
8 0.56423936
9 0.56423936
10 0.69837418
11 1.19028379
12 1.24908695
13 1.84034473
14 1.87075705
15 1.87075705
16 1.91850096
17 1.91850096
18 1.97409628
19 2.11101300
20 2.11101300
21 2.11309671
22 2.11309671
23 2.11347958
24 2.11347958
25 2.11698220
26 2.11847184
27 2.11847184
28 2.24265138
29 3.10230574
30 3.17249328
31 4.45947952
32 4.45947952
33 4.47911737
34 4.50241886
35 4.50241886
36 4.61054776
37 6.08729301
38 6.08729301
39 6.08729347
40 6.08729347
41 6.08730048
42 6.08730048
43 6.08731477
44 6.08731477
45 6.08735257
46 6.08735257
47 6.08735263
48 6.08735263
49 6.08835162
50 6.08992796
51 8.15992094
52 8.16401887
53 8.16401887
54 8.16579491
55 8.16579491
56 8.16600916
57 8.16600916
58 8.16811582
59 8.16811582
60 8.19446561
61 9.68065304
62 9.72931677
63 9.73471456
64 9.73471456
65 9.75339685
66 9.75502142
67 9.75502142
68 9.80116161
69 22.24120238
70 22.68653946
Total CPU time for UHF = 1.292 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.847 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 | 0.744107 | 20.248176 |
| 2 | 0.752364 | 20.472875 |
| 3 | 0.794464 | 21.618469 |
| 4 | 0.802539 | 21.838207 |
| 5 | 0.910027 | 24.763094 |
| 6 | 0.944010 | 25.687820 |
| 7 | 0.964830 | 26.254354 |
| 8 | 0.964830 | 26.254354 |
| 9 | 0.978168 | 26.617311 |
| 10 | 0.978168 | 26.617311 |
| 11 | 1.047216 | 28.496211 |
| 12 | 1.047216 | 28.496211 |
| 13 | 1.051362 | 28.609016 |
| 14 | 1.051362 | 28.609016 |
| 15 | 1.157675 | 31.501946 |
| 16 | 1.175407 | 31.984450 |
| 17 | 1.607064 | 43.730430 |
| 18 | 1.620383 | 44.092876 |
| 19 | 1.705456 | 46.407835 |
| 20 | 1.718678 | 46.767614 |
-------------------------------------------------------------
*** 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| -13.954223 0.749641| 0.037547 -0.739167| 0.964171 0.982899| -13.918021 0.023114|
| 2| -13.263168 2.008322| 0.010400 -0.832959| 0.964232 0.980509| -13.253140 1.191598|
| 3| 6.471434 9.796060| -0.174701 -1.024874| 0.993339 0.968533| 6.297897 8.803435|
| 4| 7.091333 9.830689| -0.135570 -0.944252| 0.994918 0.970716| 6.956452 8.914088|
| 5| 10.867163 12.656942| -0.271712 -0.555598| 0.990835 0.979412| 10.597940 12.112783|
| 6| 12.515987 14.301324| -0.282970 -0.558495| 0.990785 0.979438| 12.235625 13.754314|
| 7| 12.515987 14.301324| -0.282970 -0.558495| 0.990785 0.979438| 12.235625 13.754314|
| 8| 13.521421 15.353735| -0.308226 -0.602127| 0.989975 0.976974| 13.216284 14.765472|
| 9| 13.521421 15.353735| -0.308226 -0.602127| 0.989975 0.976974| 13.216284 14.765472|
| 10| 17.130424 19.003729| -0.407102 -0.771199| 0.986000 0.957058| 16.729021 18.265647|
| 11| 29.795170 32.389272| -0.161490 1.124246| 0.604029 0.252069| 29.697625 32.672660|
| 12| 31.371273 33.989387| -0.585194 -0.587117| 0.815062 0.659605| 30.894303 33.602122|
| 13| 48.121676 50.078331| -0.814800 -0.947365| 0.841654 0.799225| 47.435897 49.321173|
| 14| 49.003070 50.905892| -0.808624 -0.991218| 0.946415 0.930579| 48.237776 49.983486|
| 15| 49.003070 50.905892| -0.808624 -0.991218| 0.946415 0.930579| 48.237776 49.983486|
| 16| 50.350434 52.205070| -0.902668 -1.107741| 0.943761 0.928568| 49.498531 51.176457|
| 17| 50.350434 52.205070| -0.902668 -1.107741| 0.943761 0.928568| 49.498531 51.176457|
| 18| 52.123592 53.717896| -0.708467 -0.900004| 0.798640 0.771007| 51.557782 53.023986|
| 19| 56.216862 57.443590| -0.562704 -0.644063| 0.909608 0.932667| 55.705023 56.842893|
| 20| 56.216862 57.443590| -0.562704 -0.644063| 0.909608 0.932667| 55.705023 56.842893|
| 21| 56.278558 57.500290| -0.566905 -0.667140| 0.955403 0.950622| 55.736935 56.866092|
| 22| 56.278558 57.500290| -0.566905 -0.667140| 0.955403 0.950622| 55.736935 56.866092|
| 23| 56.289381 57.510709| -0.562824 -0.662671| 0.955062 0.950238| 55.751849 56.881013|
| 24| 56.289381 57.510709| -0.562824 -0.662671| 0.955062 0.950238| 55.751849 56.881013|
| 25| 56.345168 57.606020| -0.551917 -0.749663| 0.793126 0.805647| 55.907428 57.002056|
| 26| 56.425061 57.646555| -0.494461 -0.633206| 0.845945 0.911039| 56.006774 57.069680|
| 27| 56.425061 57.646555| -0.494461 -0.633206| 0.845945 0.911039| 56.006774 57.069680|
| 28| 59.682654 61.025652| -0.853765 -0.986726| 0.873030 0.789818| 58.937291 60.246319|
| 29| 82.319359 84.418039| 0.543641 0.351471| 0.495206 0.541435| 82.588574 84.608338|
| 30| 84.297397 86.327939| 0.406425 0.027774| 0.481762 0.458256| 84.493198 86.340667|
| 31| 120.022767 121.348619| -0.675216 -0.700565| 0.776210 0.865569| 119.498657 120.742231|
| 32| 120.022767 121.348619| -0.675216 -0.700565| 0.776210 0.865569| 119.498657 120.742231|
| 33| 120.557298 121.882992| -0.506279 -0.587571| 0.862118 0.797336| 120.120826 121.414500|
| 34| 121.212196 122.517058| -0.722854 -0.773670| 0.833057 0.831684| 120.610018 121.873608|
| 35| 121.212196 122.517058| -0.722854 -0.773670| 0.833057 0.831684| 120.610018 121.873608|
| 36| 124.209620 125.459395| -0.724803 -0.786813| 0.924135 0.911579| 123.539804 124.742153|
| 37| 164.778627 165.643680| -0.766336 -0.804851| 0.959895 0.957757| 164.043025 164.872828|
| 38| 164.778627 165.643680| -0.766336 -0.804851| 0.959895 0.957757| 164.043025 164.872828|
| 39| 164.778664 165.643692| -0.763663 -0.804920| 0.957073 0.957758| 164.047783 164.872774|
| 40| 164.778664 165.643692| -0.763663 -0.804920| 0.957073 0.957758| 164.047783 164.872774|
| 41| 164.778698 165.643883| -0.766413 -0.801430| 0.959896 0.956947| 164.043022 164.876957|
| 42| 164.778698 165.643883| -0.766413 -0.801430| 0.959896 0.956947| 164.043022 164.876957|
| 43| 164.779454 165.644272| -0.763301 -0.801593| 0.959476 0.957345| 164.047085 164.876871|
| 44| 164.779454 165.644272| -0.763301 -0.801593| 0.959476 0.957345| 164.047085 164.876871|
| 45| 164.780163 165.645301| -0.767731 -0.806345| 0.960032 0.957899| 164.043117 164.872904|
| 46| 164.780163 165.645301| -0.767731 -0.806345| 0.960032 0.957899| 164.043117 164.872904|
| 47| 164.780165 165.645302| -0.767731 -0.806345| 0.960032 0.957899| 164.043118 164.872906|
| 48| 164.780165 165.645302| -0.767731 -0.806345| 0.960032 0.957899| 164.043118 164.872906|
| 49| 164.807162 165.672486| -0.759990 -0.798022| 0.958621 0.956735| 164.078620 164.908991|
| 50| 164.851250 165.715381| -0.762783 -0.797582| 0.956004 0.937545| 164.122027 164.967612|
| 51| 220.834886 222.042759| -2.110199 -2.226630| 0.779334 0.788349| 219.190336 220.287398|
| 52| 220.948402 222.154269| -2.192532 -2.286995| 0.862715 0.853901| 219.056872 220.201402|
| 53| 220.948402 222.154269| -2.192532 -2.286995| 0.862715 0.853901| 219.056872 220.201402|
| 54| 220.997498 222.202598| -2.231129 -2.326672| 0.865650 0.858723| 219.066121 220.204631|
| 55| 220.997498 222.202598| -2.231129 -2.326672| 0.865650 0.858723| 219.066121 220.204631|
| 56| 221.003439 222.208428| -2.231844 -2.327411| 0.865542 0.858610| 219.071684 220.210090|
| 57| 221.003439 222.208428| -2.231844 -2.327411| 0.865542 0.858610| 219.071684 220.210090|
| 58| 221.061487 222.265753| -2.207851 -2.302707| 0.863688 0.854914| 219.154592 220.297137|
| 59| 221.061487 222.265753| -2.207851 -2.302707| 0.863688 0.854914| 219.154592 220.297137|
| 60| 221.783631 222.982767| -2.271136 -2.367612| 0.841613 0.834818| 219.872214 221.006241|
| 61| 261.733462 263.423987| -2.740486 -2.901380| 0.858092 0.828301| 259.381873 261.020770|
| 62| 263.066178 264.748194| -2.767694 -2.956509| 0.778849 0.824814| 260.910562 262.309625|
| 63| 263.716862 264.895076| -1.686825 -1.753070| 0.927443 0.923848| 262.152428 263.275506|
| 64| 263.716862 264.895076| -1.686825 -1.753070| 0.927443 0.923848| 262.152428 263.275506|
| 65| 264.223041 265.403447| -1.687755 -1.741731| 0.877725 0.884669| 262.741656 263.862591|
| 66| 264.275743 265.447653| -1.730629 -1.798388| 0.917345 0.914771| 262.688159 263.802539|
| 67| 264.275743 265.447653| -1.730629 -1.798388| 0.917345 0.914771| 262.688159 263.802539|
| 68| 265.546771 266.703192| -1.746613 -1.818402| 0.886106 0.867246| 263.999088 265.126191|
| 69| 604.886122 605.213943| -0.831270 -0.834225| 0.973403 0.973195| 604.076961 604.402080|
| 70| 617.001011 617.332183| -1.455378 -1.468229| 0.909400 0.905608| 615.677490 616.002543|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.023114 eV
UG0W0 HOMO-LUMO gap : 0.023114 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027658 au
RPA@UG0W0 correlation energy: -0.028370 au
GM@UG0W0 total energy : -1.053592 au
GM@UG0W0 correlation energy: -0.054305 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.022227 | 0.604823 |
| 2 | 0.023974 | 0.652357 |
| 3 | 0.341281 | 9.286722 |
| 4 | 0.343202 | 9.338998 |
| 5 | 0.458599 | 12.479113 |
| 6 | 0.460644 | 12.534759 |
| 7 | 0.578492 | 15.741568 |
| 8 | 0.592199 | 16.114560 |
| 9 | 0.595282 | 16.198438 |
| 10 | 0.595282 | 16.198438 |
| 11 | 0.598394 | 16.283139 |
| 12 | 0.598394 | 16.283139 |
| 13 | 0.674359 | 18.350232 |
| 14 | 0.674392 | 18.351146 |
| 15 | 0.853385 | 23.221777 |
| 16 | 0.853385 | 23.221777 |
| 17 | 0.857069 | 23.322022 |
| 18 | 0.857069 | 23.322022 |
| 19 | 0.900083 | 24.492513 |
| 20 | 0.917646 | 24.970425 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.604823 eV f = 0.0000 <S**2> = 0.0036
-------------------------------------------------------------
1A -> 2B = -0.588039
1A -> 4B = 0.262015
2A -> 1B = 0.700836
2A -> 3B = -0.294521
-------------------------------------------------------------
Excitation n. 2: 0.652357 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = 0.649516
1A -> 3B = -0.280872
2A -> 2B = -0.643306
2A -> 4B = 0.278697
-------------------------------------------------------------
Excitation n. 3: 9.286722 eV f = 0.0000 <S**2> = 0.2293
-------------------------------------------------------------
1A -> 1B = -0.730371
1A -> 5B = 0.141937
2A -> 2B = -0.655533
-------------------------------------------------------------
Excitation n. 4: 9.338998 eV f = 0.0000 <S**2> = 0.2519
-------------------------------------------------------------
1A -> 2B = -0.675664
1A -> 4B = 0.147755
2A -> 1B = -0.692351
2A -> 3B = -0.144650
2A -> 5B = 0.137310
-------------------------------------------------------------
Excitation n. 5: 12.479113 eV f = 0.0000 <S**2> = 0.9942
-------------------------------------------------------------
1A -> 1B = -0.196093
1A -> 3B = -0.605802
2A -> 2B = 0.365882
2A -> 4B = 0.658508
-------------------------------------------------------------
Excitation n. 6: 12.534759 eV f = 0.0000 <S**2> = 0.9600
-------------------------------------------------------------
1A -> 2B = -0.415621
1A -> 4B = -0.563501
2A -> 1B = 0.158065
2A -> 3B = 0.675899
2A -> 5B = 0.101379
-------------------------------------------------------------
Excitation n. 7: 15.741568 eV f = 0.0000 <S**2> = 0.9097
-------------------------------------------------------------
1A -> 2B = -0.133078
1A -> 4B = 0.261883
1A -> 10B = 0.361292
2A -> 3B = 0.285113
2A -> 5B = -0.833794
-------------------------------------------------------------
Excitation n. 8: 16.114560 eV f = 0.0000 <S**2> = 0.8978
-------------------------------------------------------------
1A -> 3B = -0.353270
1A -> 5B = 0.791187
2A -> 2B = 0.134341
2A -> 4B = -0.259370
2A -> 10B = -0.396396
-------------------------------------------------------------
Excitation n. 9: 16.198438 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.602896
1A -> 9B = 0.141942
2A -> 6B = 0.781560
-------------------------------------------------------------
Excitation n. 10: 16.198438 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.141942
1A -> 9B = 0.602896
2A -> 7B = 0.781560
-------------------------------------------------------------
Excitation n. 11: 16.283139 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.709698
1A -> 7B = -0.111317
2A -> 8B = -0.688733
-------------------------------------------------------------
Excitation n. 12: 16.283139 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.111317
1A -> 7B = 0.709698
2A -> 9B = 0.688733
-------------------------------------------------------------
Excitation n. 13: 18.350232 eV f = 0.0000 <S**2> = 0.8947
-------------------------------------------------------------
1A -> 4B = 0.713112
2A -> 3B = 0.582045
2A -> 5B = 0.371140
-------------------------------------------------------------
Excitation n. 14: 18.351146 eV f = 0.0000 <S**2> = 0.9004
-------------------------------------------------------------
1A -> 3B = -0.639154
1A -> 5B = -0.411402
2A -> 4B = -0.631088
2A -> 10B = 0.129432
-------------------------------------------------------------
Excitation n. 15: 23.221777 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.680384
1A -> 7B = -0.136878
2A -> 8B = 0.718908
-------------------------------------------------------------
Excitation n. 16: 23.221777 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.136878
1A -> 7B = -0.680384
2A -> 9B = 0.718908
-------------------------------------------------------------
Excitation n. 17: 23.322022 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.730230
1A -> 9B = -0.282426
2A -> 6B = 0.617334
-------------------------------------------------------------
Excitation n. 18: 23.322022 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.282426
1A -> 9B = -0.730230
2A -> 7B = 0.617334
-------------------------------------------------------------
Excitation n. 19: 24.492513 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 5B = 0.417719
2A -> 10B = 0.902659
-------------------------------------------------------------
Excitation n. 20: 24.970425 eV f = 0.0000 <S**2> = 0.9938
-------------------------------------------------------------
1A -> 10B = 0.922912
2A -> 5B = 0.368914
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9992871357
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.468 seconds
Total CPU time for QuAcK = 17.600 seconds
Reference in New Issue Copy Permalink