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sfBSE/output/H2/BSE/h2_bse_63.out

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BSE output H2
2021-01-18 09:35:59 +01:00
207 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.808903 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 6.8030140516
------------------
Nuclear repulsion energy = 0.1469936696
------------------
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 = 0.784 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7868361071 | -0.3903191084 | 1.000000 |
| 2 | -0.8681427013 | -0.4155907767 | 0.092477 |
| 3 | -0.9673392522 | -0.5359979571 | 0.066487 |
| 4 | -0.9957893139 | -0.5937791187 | 0.021903 |
| 5 | -0.9994110109 | -0.6130572922 | 0.007447 |
| 6 | -0.9998459992 | -0.6202362031 | 0.003038 |
| 7 | -0.9999029049 | -0.6230506250 | 0.001224 |
| 8 | -0.9999109315 | -0.6241664730 | 0.000490 |
| 9 | -0.9999121174 | -0.6246092210 | 0.000195 |
| 10 | -0.9999122970 | -0.6247846688 | 0.000078 |
| 11 | -0.9999123246 | -0.6248540955 | 0.000031 |
| 12 | -0.9999123288 | -0.6248815369 | 0.000012 |
| 13 | -0.9999123295 | -0.6248923740 | 0.000005 |
| 14 | -0.9999123296 | -0.6248966510 | 0.000002 |
| 15 | -0.9999123296 | -0.6248983382 | 0.000001 |
| 16 | -0.9999123296 | -0.6248990035 | 0.000000 |
| 17 | -0.9999123296 | -0.6248992658 | 0.000000 |
| 18 | -0.9999123296 | -0.6248993693 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2939367506 au
One-electron a energy: -0.6469683753 au
One-electron b energy: -0.6469683753 au
Kinetic energy: 0.9996503068 au
Kinetic a energy: 0.4998251534 au
Kinetic b energy: 0.4998251534 au
Potential energy: -2.2935870574 au
Potential a energy: -1.1467935287 au
Potential b energy: -1.1467935287 au
-------------------------------------------------
Two-electron energy: 0.1470307514 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1470307514 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7719301206 au
Hartree aa energy: 0.3124496846 au
Hartree ab energy: 0.1470307514 au
Hartree bb energy: 0.3124496846 au
Exchange energy: -0.6248993693 au
Exchange a energy: -0.3124496846 au
Exchange b energy: -0.3124496846 au
-------------------------------------------------
Electronic energy: -1.1469059992 au
Nuclear repulsion: 0.1469936696 au
UHF energy: -0.9999123296 au
-------------------------------------------------
UHF HOMO a energy: -13.603996 eV
UHF LUMO a energy: 1.250811 eV
UHF HOMOa-LUMOa gap: 14.854807 eV
-------------------------------------------------
UHF HOMO b energy: -13.603996 eV
UHF LUMO b energy: 1.250811 eV
UHF HOMOb-LUMOb gap : 14.854807 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235291
<S**2> (exact) : 0.000000
<S**2> : 0.999132
-------------------------------------------------
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 -1.01078657 0.04564035 -0.05814450 0.06185765 0.00883775
2 0.00496126 -0.00582357 -0.23410051 0.05852827 -0.00308328
3 0.00762968 0.10236207 2.52899875 -0.51888335 -0.08687568
4 0.00269496 -0.06420278 -1.97231518 0.42216642 0.04893642
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00001698 -0.01860221 0.00481735 -0.17569878 -0.64714722
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00006285 0.06610277 -0.01730298 0.63311798 2.33780005
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000773 -0.03898280 0.00931429 -0.35689004 -1.28550605
14 -0.00072089 -0.00123681 -0.02320704 0.00383203 0.00147284
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00072089 -0.00123681 -0.02320704 0.00383203 0.00147284
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00072082 -0.00108382 -0.02320608 0.00465694 0.00203238
20 -0.00094597 -0.01065555 -0.26724338 0.05646840 0.01105565
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00094597 -0.01065555 -0.26724338 0.05646840 0.01105565
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00094772 -0.01200323 -0.26715785 0.05129673 0.00938763
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00001184 -0.01203679 0.00315297 -0.11425642 -0.42200278
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 0.00001184 -0.01203679 0.00315297 -0.11425642 -0.42200278
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00002616 -0.02692411 0.00704145 -0.25555296 -0.94384659
36 -0.00439604 -0.72203241 0.12006939 0.04111936 0.01532985
37 0.00015739 -0.02043581 -0.01132318 -0.35211511 0.09568760
38 0.00310715 0.77598721 0.06765587 2.88523352 -0.88570406
39 -0.00069649 -0.86934802 0.06458348 -1.77289301 0.60828924
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00007931 0.00043897 0.06484274 0.00936098 0.43777423
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00048435 -0.00158197 -0.23533263 -0.03424898 -1.59462310
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00011836 0.00108986 0.12367376 0.00525805 0.76883697
49 -0.00002502 -0.00885271 -0.00110079 -0.02440098 0.00711736
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00002502 -0.00885271 -0.00110079 -0.02440098 0.00711736
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00007037 -0.00883896 -0.00060331 -0.02419623 0.00900597
55 -0.00034068 -0.07856036 -0.00817602 -0.31381373 0.09585634
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00034068 -0.07856036 -0.00817602 -0.31381373 0.09585634
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00022096 -0.07863781 -0.01143114 -0.31430690 0.08809219
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00006111 0.00027413 0.04222633 0.00639784 0.28728414
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 -0.00006111 0.00027413 0.04222633 0.00639784 0.28728414
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00014294 0.00061542 0.09440478 0.01440367 0.64288475
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07300798
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01821675
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.31425911
4 0.00000000 0.00000000 0.00000000 0.00000000 0.42586819
5 -0.72935118 0.03138892 0.01330259 0.03581548 0.00000000
6 -0.03138892 -0.72935118 -0.03581548 0.01330259 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.26550495
8 2.63281485 -0.11330785 -0.04786128 -0.12886028 0.00000000
9 0.11330785 2.63281485 0.12886028 -0.04786128 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.95377772
11 -1.49319468 0.06426228 0.03238375 0.08718903 0.00000000
12 -0.06426228 -1.49319468 -0.08718903 0.03238375 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.67473368
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00104393
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00001280 -0.00000055 0.00007305 0.00019668 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00104393
18 0.00000055 0.00001280 -0.00019668 0.00007305 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00386390
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02666605
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00005244 0.00000226 -0.00031104 -0.00083744 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02666605
24 -0.00000226 -0.00005244 0.00083744 -0.00031104 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01393425
26 -1.06145109 0.04568143 0.01911315 0.05145966 0.00000000
27 -0.02042936 -0.47469536 -0.02301346 0.00854766 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.17033823
29 -0.47469536 0.02042936 0.00854766 0.02301346 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.47469893 0.02042951 0.00852912 0.02296356 0.00000000
32 -0.04568143 -1.06145109 -0.05145966 0.01911315 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.17033823
34 -0.02042951 -0.47469893 -0.02296356 0.00852912 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.38022126
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04091414
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05161957
38 0.00000000 0.00000000 0.00000000 0.00000000 0.42929217
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.39608878
40 -0.05951690 0.00256141 -0.27627569 -0.74383639 0.00000000
41 -0.00256141 -0.05951690 0.74383639 -0.27627569 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.64794253
43 0.21673742 -0.00932768 1.00627657 2.70926889 0.00000000
44 0.00932768 0.21673742 -2.70926889 1.00627657 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.35982345
46 -0.10378637 0.00446663 -0.53865269 -1.45025236 0.00000000
47 -0.00446663 -0.10378637 1.45025236 -0.53865269 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.33695251
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00190311
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00019058 0.00000820 0.00000412 0.00001109 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00190311
53 -0.00000820 -0.00019058 -0.00001109 0.00000412 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00365673
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069047
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00077821 -0.00003349 -0.00001747 -0.00004702 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069047
59 0.00003349 0.00077821 0.00004702 -0.00001747 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03284967
61 -0.08743592 0.00376296 -0.40300007 -1.08502531 0.00000000
62 -0.00168285 -0.03910253 0.48523807 -0.18022711 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42125960
64 -0.03910253 0.00168285 -0.18022711 -0.48523807 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.03915082 0.00168493 -0.18022623 -0.48523570 0.00000000
67 -0.00376296 -0.08743592 1.08502531 -0.40300007 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42125960
69 -0.00168493 -0.03915082 0.48523570 -0.18022623 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.94158198
11 12 13 14 15
1 2.90409649 -0.08526007 0.04953847 0.00000000 0.00000000
2 1.32124160 -0.00668805 0.00268487 0.00000000 0.00000000
3 -6.82944051 0.09298514 -0.11808671 0.00000000 0.00000000
4 0.76270927 0.11072682 0.03092232 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -2.08717108 0.82193905
6 0.00000000 0.00000000 0.00000000 0.82193905 2.08717108
7 -0.02290898 0.01734966 -1.91547786 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 7.92533152 -3.12103761
9 0.00000000 0.00000000 0.00000000 -3.12103761 -7.92533152
10 0.08634593 -0.05738328 7.26337369 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.51252941 0.59564211
12 0.00000000 0.00000000 0.00000000 0.59564211 1.51252941
13 0.01264161 0.09552410 -1.36686220 0.00000000 0.00000000
14 0.06032171 -0.00406345 0.00105820 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00010577 -0.00004165
17 0.06032171 -0.00406345 0.00105820 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00004165 -0.00010577
19 0.06149056 0.00038133 0.00453626 0.00000000 0.00000000
20 0.97733328 -0.01158713 0.02486097 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00068377 0.00026927
23 0.97733328 -0.01158713 0.02486097 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00026927 0.00068377
25 0.97116050 -0.03807530 0.00366027 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -3.08447679 1.21468333
27 0.00000000 0.00000000 0.00000000 0.54322290 1.37941996
28 -0.01582190 0.01087148 -1.26725408 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.37941996 0.54322290
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.37942803 0.54322608
32 0.00000000 0.00000000 0.00000000 1.21468333 3.08447679
33 -0.01582190 0.01087148 -1.26725408 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.54322608 1.37942803
35 -0.03557058 0.02386450 -2.83403359 0.00000000 0.00000000
36 -0.04658762 -2.99811868 0.11237765 0.00000000 0.00000000
37 -0.05207379 -1.29453591 0.05920999 0.00000000 0.00000000
38 0.21752555 6.73159073 -0.36901269 0.00000000 0.00000000
39 -0.15465679 -0.61757132 0.13505488 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.20547291 0.08091632
41 0.00000000 0.00000000 0.00000000 0.08091632 0.20547291
42 0.04676151 -0.02116098 1.19708589 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.77335214 -0.30455018
44 0.00000000 0.00000000 0.00000000 -0.30455018 -0.77335214
45 -0.16821819 0.07854067 -4.50196011 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.13560633 0.05340249
47 0.00000000 0.00000000 0.00000000 0.05340249 0.13560633
48 0.13730706 0.00668397 0.77222358 0.00000000 0.00000000
49 0.00105206 -0.06292636 0.00012569 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00097976 0.00038583
52 0.00105206 -0.06292636 0.00012569 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00038583 0.00097976
54 -0.00278651 -0.06381822 0.00983657 0.00000000 0.00000000
55 -0.03161953 -1.00725662 0.06689891 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00600760 -0.00236583
58 -0.03161953 -1.00725662 0.06689891 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00236583 -0.00600760
60 -0.00981857 -1.00266231 0.00798998 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.30437108 0.11986295
62 0.00000000 0.00000000 0.00000000 0.05360434 0.13611889
63 0.03019212 -0.01453210 0.79349342 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.13611889 0.05360434
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.13620293 0.05363744
67 0.00000000 0.00000000 0.00000000 0.11986295 0.30437108
68 0.03019212 -0.01453210 0.79349342 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.05363744 0.13620293
70 0.06711785 -0.03264034 1.77522192 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.09795493 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09871723 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.43115286 0.00000000 0.00000000
4 0.00000000 0.00000000 0.20107810 0.00000000 0.00000000
5 -0.21430543 0.02356131 0.00000000 0.00000000 0.00000000
6 0.02356131 0.21430543 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.16789247 0.00000000 0.00000000
8 0.81725077 -0.08985071 0.00000000 0.00000000 0.00000000
9 -0.08985071 -0.81725077 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.46536508 0.00000000 0.00000000
11 -0.16351643 0.01797743 0.00000000 0.00000000 0.00000000
12 0.01797743 0.16351643 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.93237730 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01006719 -0.12726107 -0.00002971
15 0.00000000 0.00000000 0.00000000 -0.00003431 0.14694842
16 -0.00163962 0.00018026 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01006719 0.12726107 0.00002971
18 0.00018026 0.00163962 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.02519917 0.00000000 0.00000000
20 0.00000000 0.00000000 0.12721865 0.93425053 0.00021812
21 0.00000000 0.00000000 0.00000000 0.00025186 -1.07877959
22 0.01086737 -0.00119479 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.12721865 -0.93425053 -0.00021812
24 -0.00119479 -0.01086737 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.11530197 0.00000000 0.00000000
26 -0.31560798 0.03469877 0.00000000 0.00000000 0.00000000
27 0.01551776 0.14114418 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.76775914 -0.00000194 -0.00000000
29 -0.14114418 0.01551776 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000224
31 -0.14104901 0.01550730 0.00000000 0.00000000 0.00000000
32 0.03469877 0.31560798 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.76775914 0.00000194 0.00000000
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51 -0.00007338 0.00001130 0.00000000 0.00000000 0.00000000
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53 0.00001130 0.00007338 0.00000000 0.00000000 0.00000000
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57 0.00005854 -0.00000901 0.00000000 0.00000000 0.00000000
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59 -0.00000901 -0.00005854 0.00000000 0.00000000 0.00000000
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61 -4.99336318 0.76879072 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 2.00450049 0.01873756 0.05627343
64 -2.23309990 0.34381366 0.00000000 0.00000000 0.00000000
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66 -2.23310956 0.34381515 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 2.00450049 0.01873756 0.05627343
69 0.34381515 2.23310956 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.48393956 0.04409774 0.12858454
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.00439604 0.72203241 0.12006939 0.04111936 0.01532985
2 0.00015739 0.02043581 -0.01132318 -0.35211511 0.09568760
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461670
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01714284
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.01991991
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.02636711
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47 0.00000000 0.00000000 0.00000048 -0.00000627 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00745199
49 0.00361352 1.05984189 -0.00000000 0.00000000 0.61137842
50 1.22380001 -0.00417254 -0.00000000 0.00000000 0.00000000
51 -0.00000000 -0.00000000 -1.22023056 -0.09348650 0.00000000
52 -0.00361352 -1.05984189 0.00000000 -0.00000000 0.61137842
53 0.00000000 0.00000000 0.09348650 -1.22023056 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22419249
55 -0.00176059 -0.51637783 0.00000000 -0.00000000 -0.29755686
56 -0.59626176 0.00203295 0.00000000 -0.00000000 0.00000000
57 0.00000000 0.00000000 0.59452308 0.04554867 0.00000000
58 0.00176059 0.51637783 -0.00000000 0.00000000 -0.29755686
59 -0.00000000 -0.00000000 -0.04554867 0.59452308 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59778298
61 0.00000000 0.00000000 0.00000412 0.00000032 0.00000000
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63 -0.00000001 -0.00000175 0.00000000 0.00000000 -0.00410427
64 0.00000000 0.00000000 0.00000184 0.00000014 0.00000000
65 -0.00000202 0.00000001 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000516 0.00000040 0.00000000
67 0.00000000 0.00000000 -0.00000032 0.00000412 0.00000000
68 0.00000001 0.00000175 0.00000000 0.00000000 -0.00410427
69 0.00000000 0.00000000 -0.00000040 0.00000516 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00969659
56 57 58 59 60
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02335875
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8 0.00000000 0.00000000 0.00000058 -0.00000003 0.00000000
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15 -1.22291744 0.03456103 0.00000000 0.00000000 0.00000000
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17 -0.02993073 -1.05907757 0.00000000 -0.00000000 -0.61106029
18 -0.00000000 0.00000000 -0.07158975 -1.22130862 0.00000000
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20 -0.01451633 -0.51365021 0.00000000 -0.00000000 0.29588533
21 0.59311217 -0.01676202 -0.00000000 -0.00000000 0.00000000
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23 0.01451633 0.51365021 -0.00000000 0.00000000 0.29588533
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26 0.00000000 0.00000000 0.00000474 -0.00000028 0.00000000
27 0.00000000 0.00000000 -0.00000012 -0.00000212 0.00000000
28 0.00000005 0.00000193 0.00000000 0.00000000 -0.00436367
29 0.00000000 0.00000000 0.00000212 -0.00000012 0.00000000
30 -0.00000222 0.00000006 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000612 -0.00000036 0.00000000
32 0.00000000 0.00000000 -0.00000028 -0.00000474 0.00000000
33 -0.00000005 -0.00000193 0.00000000 0.00000000 -0.00436367
34 0.00000000 0.00000000 -0.00000036 -0.00000612 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01026832
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21861129
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10305523
38 0.00000000 0.00000000 0.00000000 0.00000000 0.04417295
39 0.00000000 0.00000000 0.00000000 0.00000000 0.10124238
40 0.00000000 0.00000000 0.00210191 -0.00012321 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.02283297
43 0.00000000 0.00000000 -0.00435808 0.00025546 0.00000000
44 0.00000000 0.00000000 0.00025546 0.00435808 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.04917985
46 0.00000000 0.00000000 0.00118418 -0.00006941 0.00000000
47 0.00000000 0.00000000 -0.00006941 -0.00118418 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01344680
49 -0.00000093 -0.00003308 0.00000000 0.00000000 0.00916224
50 0.00003820 -0.00000108 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00102390 -0.00006002 0.00000000
52 0.00000093 0.00003308 0.00000000 0.00000000 0.00916224
53 0.00000000 0.00000000 -0.00006002 -0.00102390 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.02554037
55 0.00000047 0.00001653 0.00000000 0.00000000 -0.00128509
56 -0.00001909 0.00000054 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00051060 0.00002993 0.00000000
58 -0.00000047 -0.00001653 0.00000000 0.00000000 -0.00128509
59 0.00000000 0.00000000 0.00002993 0.00051060 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01610147
61 0.00000000 0.00000000 0.00133829 -0.00007845 0.00000000
62 0.00000000 0.00000000 -0.00003508 -0.00059850 0.00000000
63 -0.00000000 -0.00000009 0.00000000 0.00000000 -0.00691508
64 0.00000000 0.00000000 0.00059850 -0.00003508 0.00000000
65 0.00000010 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00060014 -0.00003518 0.00000000
67 0.00000000 0.00000000 -0.00007845 -0.00133829 0.00000000
68 0.00000000 0.00000009 0.00000000 0.00000000 -0.00691508
69 0.00000000 0.00000000 -0.00003518 -0.00060014 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01565194
61 62 63 64 65
1 0.89468101 -3.61538853 -0.00000000 -0.00000000 14.26482371
2 -0.22289296 0.83325628 0.00000000 0.00000000 -3.21082977
3 -0.56691313 2.32332931 0.00000000 0.00000000 -9.43687734
4 -0.26847679 0.99668818 0.00000000 0.00000000 -3.76185154
5 0.00000000 0.00000000 0.09519472 -0.02017237 0.00000000
6 0.00000000 0.00000000 -0.02017237 -0.09519472 0.00000000
7 0.01705213 -0.53558082 0.00000000 0.00000000 -0.29560051
8 0.00000000 0.00000000 -0.66221415 0.14032739 0.00000000
9 0.00000000 0.00000000 0.14032739 0.66221415 0.00000000
10 -0.21809423 3.78705124 0.00000000 -0.00000000 2.06206410
11 0.00000000 0.00000000 0.04596400 -0.00974006 0.00000000
12 0.00000000 0.00000000 -0.00974006 -0.04596400 0.00000000
13 -0.01180157 -0.25519394 0.00000000 0.00000000 -0.14036883
14 -0.03400374 0.14725524 0.00000000 0.00000000 -0.56698870
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00084442 -0.00017894 0.00000000
17 -0.03400374 0.14725524 0.00000000 0.00000000 -0.56698870
18 0.00000000 0.00000000 -0.00017894 -0.00084442 0.00000000
19 -0.01633690 0.13777600 0.00000000 0.00000000 -0.57185288
20 0.06126394 -0.22833412 0.00000000 -0.00000000 0.92791768
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00066975 0.00014192 0.00000000
23 0.06126394 -0.22833412 0.00000000 -0.00000000 0.92791768
24 0.00000000 0.00000000 0.00014192 0.00066975 0.00000000
25 0.04476836 -0.22075635 0.00000000 -0.00000000 0.93207426
26 0.00000000 0.00000000 0.37506646 -0.07947897 0.00000000
27 0.00000000 0.00000000 -0.03554408 -0.16773482 0.00000000
28 0.06326497 -0.96293770 0.00000000 0.00000000 -0.52302007
29 0.00000000 0.00000000 0.16773482 -0.03554408 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.16762521 -0.03552085 0.00000000
32 0.00000000 0.00000000 -0.07947897 -0.37506646 -0.00000000
33 0.06326497 -0.96293770 0.00000000 0.00000000 -0.52302007
34 0.00000000 0.00000000 -0.03552085 -0.16762521 0.00000000
35 0.13872304 -2.15193400 0.00000000 0.00000000 -1.16881701
36 14.82523786 -0.47840133 0.00000000 0.00000000 -0.74383515
37 -3.34813082 0.10259373 0.00000000 0.00000000 0.14742222
38 -9.81421437 0.30944352 0.00000000 -0.00000000 0.50898013
39 -3.91668582 0.13837903 0.00000000 0.00000000 0.17058939
40 0.00000000 0.00000000 1.34115479 -0.28419924 0.00000000
41 0.00000000 0.00000000 -0.28419924 -1.34115479 -0.00000000
42 0.09023447 1.15353614 0.00000000 0.00000000 0.22207937
43 0.00000000 0.00000000 -8.85880821 1.87723785 0.00000000
44 0.00000000 0.00000000 1.87723785 8.85880821 0.00000000
45 -0.63539762 -7.71212921 0.00000000 0.00000000 -1.39806489
46 0.00000000 0.00000000 0.65573729 -0.13895491 0.00000000
47 0.00000000 0.00000000 -0.13895491 -0.65573729 -0.00000000
48 0.04267224 0.55781113 0.00000000 0.00000000 0.12717387
49 -0.58818082 0.02417682 0.00000000 0.00000000 0.03270660
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00005697 0.00001207 0.00000000
52 -0.58818082 0.02417682 0.00000000 0.00000000 0.03270660
53 0.00000000 0.00000000 0.00001207 0.00005697 0.00000000
54 -0.58947808 0.01801780 0.00000000 0.00000000 0.04766673
55 0.97250765 -0.03322847 0.00000000 0.00000000 -0.04548133
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00004575 -0.00000970 0.00000000
58 0.97250765 -0.03322847 0.00000000 0.00000000 -0.04548133
59 0.00000000 0.00000000 -0.00000970 -0.00004575 0.00000000
60 0.97356399 -0.02787322 0.00000000 0.00000000 -0.06002941
61 0.00000000 0.00000000 4.96678761 -1.05249391 -0.00000000
62 0.00000000 0.00000000 -0.47068959 -2.22121495 -0.00000000
63 0.16156923 1.93950880 0.00000000 -0.00000000 0.34407155
64 0.00000000 0.00000000 2.22121495 -0.47068959 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 2.22120741 -0.47068799 0.00000000
67 0.00000000 -0.00000000 -1.05249391 -4.96678761 -0.00000000
68 0.16156923 1.93950880 0.00000000 -0.00000000 0.34407155
69 0.00000000 0.00000000 -0.47068799 -2.22120741 -0.00000000
70 0.36110578 4.33597403 0.00000000 -0.00000000 0.77181168
66 67 68 69 70
1 0.00000000 0.00000000 -1.98003808 -52.22119084 56.09745131
2 0.00000000 0.00000000 0.39563431 25.31971236 -27.16848805
3 0.00000000 0.00000000 1.40981951 30.75704137 -33.13594301
4 0.00000000 0.00000000 0.46557165 14.72716092 -15.69995552
5 -1.27312407 -0.46191686 0.00000000 0.00000000 0.00000000
6 0.46191686 -1.27312407 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.24709820 0.03011554 0.07945234
8 8.46662292 3.07187336 0.00000000 0.00000000 0.00000000
9 -3.07187336 8.46662292 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.04852399 -0.10970056 -0.29481042
11 -0.62632470 -0.22724411 0.00000000 0.00000000 0.00000000
12 0.22724411 -0.62632470 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.62595788 0.04470412 0.07850411
14 0.00000000 0.00000000 0.08464281 -3.38339306 3.63506791
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00006979 0.00002532 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.08464281 -3.38339306 3.63506791
18 -0.00002532 0.00006979 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.09669964 -3.39105951 3.62520742
20 0.00000000 0.00000000 -0.14131526 -3.15840043 3.39394474
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00005568 -0.00002020 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14131526 -3.15840043 3.39394474
24 0.00002020 -0.00005568 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.15165811 -3.14394705 3.41189418
26 -4.74926502 -1.72313575 0.00000000 0.00000000 0.00000000
27 0.77060974 -2.12393588 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -2.00450049 0.01873756 0.05627343
29 -2.12393588 -0.77060974 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -2.12394508 -0.77061307 0.00000000 0.00000000 0.00000000
32 1.72313575 -4.74926502 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.00450049 0.01873756 0.05627343
34 0.77061307 -2.12394508 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.48393956 0.04409774 0.12858454
36 0.00000000 0.00000000 1.07416031 -55.83146486 -52.50180976
37 0.00000000 0.00000000 -0.18863257 27.06879926 25.42583698
38 0.00000000 0.00000000 -0.83308674 32.89054012 31.01866457
39 0.00000000 0.00000000 -0.21127955 15.73716301 14.68607343
40 0.11007205 0.03993651 0.00000000 0.00000000 0.00000000
41 -0.03993651 0.11007205 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.76975094 -0.02475964 0.08127184
43 -0.69984330 -0.25391824 0.00000000 0.00000000 0.00000000
44 0.25391824 -0.69984330 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 4.75231555 0.08983388 -0.30141090
46 0.05468107 0.01983947 0.00000000 0.00000000 0.00000000
47 -0.01983947 0.05468107 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.39307855 -0.03937947 0.08129624
49 0.00000000 0.00000000 -0.04612090 -3.61755166 -3.40231012
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00077304 0.00028047 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.04612090 -3.61755166 -3.40231012
53 -0.00028047 0.00077304 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.06190965 -3.62453548 -3.39197354
55 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00062494 -0.00022674 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916
59 0.00022674 -0.00062494 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.09813935 -3.36397014 -3.19567159
61 0.38895840 0.14112249 0.00000000 0.00000000 0.00000000
62 -0.06311190 0.17394749 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620
64 0.17394749 0.06311190 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.17405183 0.06314976 0.00000000 0.00000000 0.00000000
67 -0.14112249 0.38895840 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620
69 -0.06314976 0.17405183 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.62226719 -0.03543968 0.13121013
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993762
2 0.04596646
3 0.24542173
4 0.35101914
5 0.47444395
6 0.47806923
7 0.47806923
8 0.54493145
9 0.54493145
10 0.58405195
11 1.12855584
12 1.22279122
13 1.80046901
14 1.82492113
15 1.82492113
16 1.89507823
17 1.89507823
18 1.95044354
19 2.06813718
20 2.06813718
21 2.06815632
22 2.06815632
23 2.07366492
24 2.11291889
25 2.11291889
26 2.11292520
27 2.11292520
28 2.11756229
29 3.05789939
30 3.13483403
31 4.40043747
32 4.42987831
33 4.42987831
34 4.47999243
35 4.47999243
36 4.54615071
37 6.05499949
38 6.05499949
39 6.05500062
40 6.05500062
41 6.05500099
42 6.05500099
43 6.05510353
44 6.08670153
45 6.08670153
46 6.08670205
47 6.08670205
48 6.08670233
49 6.08670233
50 6.08680231
51 8.12083571
52 8.12083571
53 8.12083818
54 8.12083818
55 8.12243771
56 8.16497665
57 8.16497665
58 8.16497814
59 8.16497814
60 8.16657550
61 9.64027871
62 9.68964321
63 9.69991964
64 9.69991964
65 9.70282129
66 9.74349689
67 9.74349689
68 9.77264871
69 22.34849305
70 22.52908062
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993762
2 0.04596646
3 0.24542173
4 0.35101914
5 0.47444395
6 0.47806923
7 0.47806923
8 0.54493145
9 0.54493145
10 0.58405195
11 1.12855584
12 1.22279122
13 1.80046901
14 1.82492113
15 1.82492113
16 1.89507823
17 1.89507823
18 1.95044354
19 2.06813718
20 2.06813718
21 2.06815632
22 2.06815632
23 2.07366492
24 2.11291889
25 2.11291889
26 2.11292520
27 2.11292520
28 2.11756229
29 3.05789939
30 3.13483403
31 4.40043747
32 4.42987831
33 4.42987831
34 4.47999243
35 4.47999243
36 4.54615071
37 6.05499949
38 6.05499949
39 6.05500062
40 6.05500062
41 6.05500099
42 6.05500099
43 6.05510353
44 6.08670153
45 6.08670153
46 6.08670205
47 6.08670205
48 6.08670233
49 6.08670233
50 6.08680231
51 8.12083571
52 8.12083571
53 8.12083818
54 8.12083818
55 8.12243771
56 8.16497665
57 8.16497665
58 8.16497814
59 8.16497814
60 8.16657550
61 9.64027871
62 9.68964321
63 9.69991964
64 9.69991964
65 9.70282129
66 9.74349689
67 9.74349689
68 9.77264871
69 22.34849305
70 22.52908062
Total CPU time for UHF = 1.433 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.410 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 | 0.547331 | 14.893627 |
| 2 | 0.547448 | 14.896820 |
| 3 | 0.789112 | 21.472843 |
| 4 | 0.789239 | 21.476281 |
| 5 | 0.855535 | 23.280287 |
| 6 | 0.856316 | 23.301535 |
| 7 | 1.008409 | 27.440202 |
| 8 | 1.016364 | 27.656663 |
| 9 | 1.036049 | 28.192326 |
| 10 | 1.036049 | 28.192326 |
| 11 | 1.041013 | 28.327405 |
| 12 | 1.041013 | 28.327405 |
| 13 | 1.047815 | 28.512500 |
| 14 | 1.047815 | 28.512500 |
| 15 | 1.048102 | 28.520302 |
| 16 | 1.048102 | 28.520302 |
| 17 | 1.106723 | 30.115474 |
| 18 | 1.108070 | 30.152120 |
| 19 | 1.704969 | 46.394576 |
| 20 | 1.705172 | 46.400086 |
-------------------------------------------------------------
*** 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| -13.603996 -13.603996| 0.016062 0.016062| 0.964240 0.964240| -13.588508 -13.588508|
| 2| 1.250811 1.250811| -0.743035 -0.743035| 0.982665 0.982665| 0.520656 0.520656|
| 3| 6.678265 6.678265| -0.191051 -0.191051| 0.993193 0.993193| 6.488515 6.488515|
| 4| 9.551717 9.551717| -0.923706 -0.923706| 0.971134 0.971134| 8.654676 8.654676|
| 5| 12.910277 12.910277| -0.376185 -0.376185| 0.986718 0.986718| 12.539089 12.539089|
| 6| 13.008926 13.008926| -0.287340 -0.287340| 0.990591 0.990591| 12.724290 12.724290|
| 7| 13.008926 13.008926| -0.287340 -0.287340| 0.990591 0.990591| 12.724290 12.724290|
| 8| 14.828340 14.828340| -0.568893 -0.568893| 0.978596 0.978596| 14.271624 14.271624|
| 9| 14.828340 14.828340| -0.568893 -0.568893| 0.978596 0.978596| 14.271624 14.271624|
| 10| 15.892863 15.892863| -0.624165 -0.624165| 0.830695 0.830695| 15.374373 15.374373|
| 11| 30.709569 30.709569| -0.536980 -0.536980| 0.739212 0.739212| 30.312627 30.312627|
| 12| 33.273844 33.273844| -0.530436 -0.530436| 0.550375 0.550375| 32.981905 32.981905|
| 13| 48.993257 48.993257| -0.780425 -0.780425| 0.933122 0.933122| 48.265026 48.265026|
| 14| 49.658633 49.658633| -0.843707 -0.843707| 0.947620 0.947620| 48.859120 48.859120|
| 15| 49.658633 49.658633| -0.843707 -0.843707| 0.947620 0.947620| 48.859120 48.859120|
| 16| 51.567705 51.567705| -1.040279 -1.040279| 0.932388 0.932388| 50.597761 50.597761|
| 17| 51.567705 51.567705| -1.040279 -1.040279| 0.932388 0.932388| 50.597761 50.597761|
| 18| 53.074272 53.074272| -1.130607 -1.130607| 0.896805 0.896805| 52.060339 52.060339|
| 19| 56.276879 56.276879| -0.560161 -0.560161| 0.955490 0.955490| 55.741651 55.741651|
| 20| 56.276879 56.276879| -0.560161 -0.560161| 0.955490 0.955490| 55.741651 55.741651|
| 21| 56.277400 56.277400| -0.550116 -0.550116| 0.952820 0.952820| 55.753238 55.753238|
| 22| 56.277400 56.277400| -0.550116 -0.550116| 0.952820 0.952820| 55.753238 55.753238|
| 23| 56.427297 56.427297| -0.569647 -0.569647| 0.921999 0.921999| 55.902082 55.902082|
| 24| 57.495451 57.495451| -0.660046 -0.660046| 0.950737 0.950737| 56.867922 56.867922|
| 25| 57.495451 57.495451| -0.660046 -0.660046| 0.950737 0.950737| 56.867922 56.867922|
| 26| 57.495623 57.495623| -0.656093 -0.656093| 0.944810 0.944810| 56.875740 56.875740|
| 27| 57.495623 57.495623| -0.656093 -0.656093| 0.944810 0.944810| 56.875740 56.875740|
| 28| 57.621805 57.621805| -0.677352 -0.677352| 0.918868 0.918868| 56.999407 56.999407|
| 29| 83.209681 83.209681| 0.318311 0.318311| 0.463757 0.463757| 83.357300 83.357300|
| 30| 85.303179 85.303179| 0.385354 0.385354| 0.665812 0.665812| 85.559752 85.559752|
| 31| 119.742003 119.742003| -0.609125 -0.609125| 0.875002 0.875002| 119.209017 119.209017|
| 32| 120.543129 120.543129| -0.741455 -0.741455| 0.677171 0.677171| 120.041037 120.041037|
| 33| 120.543129 120.543129| -0.741455 -0.741455| 0.677171 0.677171| 120.041037 120.041037|
| 34| 121.906803 121.906803| -0.754398 -0.754398| 0.855167 0.855167| 121.261667 121.261667|
| 35| 121.906803 121.906803| -0.754398 -0.754398| 0.855167 0.855167| 121.261667 121.261667|
| 36| 123.707062 123.707062| -0.808476 -0.808476| 0.890811 0.890811| 122.986863 122.986863|
| 37| 164.764928 164.764928| -0.766818 -0.766818| 0.959699 0.959699| 164.029014 164.029014|
| 38| 164.764928 164.764928| -0.766818 -0.766818| 0.959699 0.959699| 164.029014 164.029014|
| 39| 164.764959 164.764959| -0.766293 -0.766293| 0.959682 0.959682| 164.029561 164.029561|
| 40| 164.764959 164.764959| -0.766293 -0.766293| 0.959682 0.959682| 164.029561 164.029561|
| 41| 164.764969 164.764969| -0.765596 -0.765596| 0.959640 0.959640| 164.030273 164.030273|
| 42| 164.764969 164.764969| -0.765596 -0.765596| 0.959640 0.959640| 164.030273 164.030273|
| 43| 164.767759 164.767759| -0.765352 -0.765352| 0.959541 0.959541| 164.033373 164.033373|
| 44| 165.627585 165.627585| -0.805199 -0.805199| 0.957584 0.957584| 164.856539 164.856539|
| 45| 165.627585 165.627585| -0.805199 -0.805199| 0.957584 0.957584| 164.856539 164.856539|
| 46| 165.627599 165.627599| -0.804195 -0.804195| 0.957040 0.957040| 164.857952 164.857952|
| 47| 165.627599 165.627599| -0.804195 -0.804195| 0.957040 0.957040| 164.857952 164.857952|
| 48| 165.627607 165.627607| -0.804670 -0.804670| 0.957565 0.957565| 164.857083 164.857083|
| 49| 165.627607 165.627607| -0.804670 -0.804670| 0.957565 0.957565| 164.857083 164.857083|
| 50| 165.630327 165.630327| -0.803622 -0.803622| 0.957214 0.957214| 164.861089 164.861089|
| 51| 220.979195 220.979195| -2.234343 -2.234343| 0.867090 0.867090| 219.041819 219.041819|
| 52| 220.979195 220.979195| -2.234343 -2.234343| 0.867090 0.867090| 219.041819 219.041819|
| 53| 220.979262 220.979262| -2.224712 -2.224712| 0.865367 0.865367| 219.054071 219.054071|
| 54| 220.979262 220.979262| -2.224712 -2.224712| 0.865367 0.865367| 219.054071 219.054071|
| 55| 221.022788 221.022788| -2.227773 -2.227773| 0.865002 0.865002| 219.095759 219.095759|
| 56| 222.180331 222.180331| -2.328722 -2.328722| 0.860496 0.860496| 220.176475 220.176475|
| 57| 222.180331 222.180331| -2.328722 -2.328722| 0.860496 0.860496| 220.176475 220.176475|
| 58| 222.180372 222.180372| -2.319635 -2.319635| 0.859532 0.859532| 220.186571 220.186571|
| 59| 222.180372 222.180372| -2.319635 -2.319635| 0.859532 0.859532| 220.186571 220.186571|
| 60| 222.223838 222.223838| -2.324961 -2.324961| 0.852878 0.852878| 220.240929 220.240929|
| 61| 262.325345 262.325345| -2.740853 -2.740853| 0.851712 0.851712| 259.990928 259.990928|
| 62| 263.668622 263.668622| -1.737252 -1.737252| 0.926606 0.926606| 262.058874 262.058874|
| 63| 263.948258 263.948258| -1.708233 -1.708233| 0.928218 0.928218| 262.362644 262.362644|
| 64| 263.948258 263.948258| -1.708233 -1.708233| 0.928218 0.928218| 262.362644 262.362644|
| 65| 264.027216 264.027216| -2.825653 -2.825653| 0.883343 0.883343| 261.531194 261.531194|
| 66| 265.134055 265.134055| -1.777405 -1.777405| 0.925595 0.925595| 263.488897 263.488897|
| 67| 265.134055 265.134055| -1.777405 -1.777405| 0.925595 0.925595| 263.488897 263.488897|
| 68| 265.927317 265.927317| -1.852283 -1.852283| 0.920050 0.920050| 264.223123 264.223123|
| 69| 608.133471 608.133471| -0.908471 -0.908471| 0.969209 0.969209| 607.252972 607.252972|
| 70| 613.047510 613.047510| -1.107818 -1.107818| 0.953640 0.953640| 611.991049 611.991049|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.588508 eV
UG0W0 LUMO energy: 0.520656 eV
UG0W0 HOMO-LUMO gap : 14.109164 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028236 au
RPA@UG0W0 correlation energy: -0.028324 au
GM@UG0W0 total energy : -1.054072 au
GM@UG0W0 correlation energy: -0.054160 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.366322 | 9.968133 |
| 2 | 0.366427 | 9.970975 |
| 3 | 0.481422 | 13.100159 |
| 4 | 0.482218 | 13.121820 |
| 5 | 0.580432 | 15.794364 |
| 6 | 0.590085 | 16.057027 |
| 7 | 0.605839 | 16.485730 |
| 8 | 0.605839 | 16.485730 |
| 9 | 0.611543 | 16.640940 |
| 10 | 0.611543 | 16.640940 |
| 11 | 0.711923 | 19.372419 |
| 12 | 0.713204 | 19.407264 |
| 13 | 0.880044 | 23.947222 |
| 14 | 0.880044 | 23.947222 |
| 15 | 0.880079 | 23.948182 |
| 16 | 0.880079 | 23.948182 |
| 17 | 0.887073 | 24.138479 |
| 18 | 0.887786 | 24.157892 |
| 19 | 1.246561 | 33.920642 |
| 20 | 1.246583 | 33.921253 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.383864 0.147351 0.035996
3 -0.000000 -0.000000 0.179324 0.032157 0.010321
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 -1.213706 1.473081 0.570016
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 0.000000 0.000000 0.000000
9 1.312964 -0.243529 -0.000000 1.783180 0.726994
10 -0.243529 -1.312964 -0.000000 1.783180 0.726994
11 0.000000 0.000000 -0.416827 0.173745 0.082462
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.004222 0.015589 -0.000000 0.000261 0.000153
14 -0.015589 0.004222 0.000000 0.000261 0.000153
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 -0.065671 0.004313 0.002553
19 -0.000000 0.000000 0.000000 0.000000 0.000000
20 0.000000 0.000000 0.008747 0.000077 0.000064
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.968133 eV f = 0.0000 <S**2> = 0.2625
-------------------------------------------------------------
1A -> 2A = 0.697567
1A -> 3A = 0.103795
1B -> 2B = -0.697567
1B -> 3B = 0.103795
-------------------------------------------------------------
Excitation n. 2: 9.970975 eV f = 0.0360 <S**2> = 0.2743
-------------------------------------------------------------
1A -> 2A = -0.698125
1B -> 2B = -0.698125
-------------------------------------------------------------
Excitation n. 3: 13.100159 eV f = 0.0103 <S**2> = 0.9571
-------------------------------------------------------------
1A -> 3A = -0.695713
1B -> 3B = 0.695713
-------------------------------------------------------------
Excitation n. 4: 13.121820 eV f = 0.0000 <S**2> = 0.9570
-------------------------------------------------------------
1A -> 2A = -0.100005
1A -> 3A = 0.694789
1B -> 2B = 0.100005
1B -> 3B = 0.694789
-------------------------------------------------------------
Excitation n. 5: 15.794364 eV f = 0.5700 <S**2> = 0.9128
-------------------------------------------------------------
1A -> 4A = -0.470478
1A -> 5A = -0.483573
1A -> 10A = 0.193032
1B -> 4B = 0.470478
1B -> 5B = 0.483573
1B -> 10B = 0.193032
-------------------------------------------------------------
Excitation n. 6: 16.057027 eV f = 0.0000 <S**2> = 0.9066
-------------------------------------------------------------
1A -> 4A = 0.485248
1A -> 5A = 0.471192
1A -> 10A = -0.192234
1B -> 4B = 0.485248
1B -> 5B = 0.471192
1B -> 10B = 0.192234
-------------------------------------------------------------
Excitation n. 7: 16.485730 eV f = 0.0000 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 6A = -0.687514
1A -> 7A = 0.159402
1B -> 6B = -0.700539
-------------------------------------------------------------
Excitation n. 8: 16.485730 eV f = 0.0000 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 6A = -0.159402
1A -> 7A = -0.687514
1B -> 7B = -0.700539
-------------------------------------------------------------
Excitation n. 9: 16.640940 eV f = 0.7270 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 6A = 0.687510
1A -> 7A = -0.158372
1B -> 6B = -0.700183
-------------------------------------------------------------
Excitation n. 10: 16.640940 eV f = 0.7270 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 6A = -0.158372
1A -> 7A = -0.687510
1B -> 7B = 0.700183
-------------------------------------------------------------
Excitation n. 11: 19.372419 eV f = 0.0825 <S**2> = 0.8815
-------------------------------------------------------------
1A -> 4A = 0.524410
1A -> 5A = -0.451680
1A -> 10A = 0.139895
1B -> 4B = -0.524410
1B -> 5B = 0.451680
1B -> 10B = 0.139895
-------------------------------------------------------------
Excitation n. 12: 19.407264 eV f = 0.0000 <S**2> = 0.8836
-------------------------------------------------------------
1A -> 4A = 0.511001
1A -> 5A = -0.464171
1A -> 10A = 0.148272
1B -> 4B = 0.511001
1B -> 5B = -0.464171
1B -> 10B = -0.148272
-------------------------------------------------------------
Excitation n. 13: 23.947222 eV f = 0.0002 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 8A = -0.574534
1A -> 9A = 0.410265
1B -> 8B = 0.566037
1B -> 9B = 0.421912
-------------------------------------------------------------
Excitation n. 14: 23.947222 eV f = 0.0002 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 8A = -0.410265
1A -> 9A = -0.574534
1B -> 8B = -0.421912
1B -> 9B = 0.566037
-------------------------------------------------------------
Excitation n. 15: 23.948182 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 8A = -0.522638
1A -> 9A = 0.474972
1B -> 8B = -0.611818
1B -> 9B = -0.352743
-------------------------------------------------------------
Excitation n. 16: 23.948182 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 8A = 0.474972
1A -> 9A = 0.522638
1B -> 8B = -0.352743
1B -> 9B = 0.611818
-------------------------------------------------------------
Excitation n. 17: 24.138479 eV f = 0.0000 <S**2> = 1.0049
-------------------------------------------------------------
1A -> 5A = -0.238897
1A -> 10A = -0.662510
1B -> 5B = -0.238897
1B -> 10B = 0.662510
-------------------------------------------------------------
Excitation n. 18: 24.157892 eV f = 0.0026 <S**2> = 0.9875
-------------------------------------------------------------
1A -> 5A = 0.234112
1A -> 10A = 0.664158
1B -> 5B = -0.234112
1B -> 10B = 0.664158
-------------------------------------------------------------
Excitation n. 19: 33.920642 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 11A = -0.704558
1B -> 11B = 0.704558
-------------------------------------------------------------
Excitation n. 20: 33.921253 eV f = 0.0001 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 11A = 0.704528
1B -> 11B = 0.704528
Thomas-Reiche-Kuhn sum rule = 2.155705
-------------------------------------------------------------------------------
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 = -0.9999123296
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.513 seconds
Total CPU time for QuAcK = 18.142 seconds
Reference in New Issue Copy Permalink