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sfBSE/output/H2/SF-BSE/h2_sf_bse_69.out

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H2 output
2021-01-19 14:09:55 +01:00
206 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.598876 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 7.3699318893
------------------
Nuclear repulsion energy = 0.1356864643
------------------
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 = 0.755 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9936347217 | -0.6217774010 | 1.000000 |
| 2 | -0.9992258987 | -0.6246980312 | 0.009924 |
| 3 | -0.9997710939 | -0.6250369089 | 0.004027 |
| 4 | -0.9998432152 | -0.6251289858 | 0.001608 |
| 5 | -0.9998538076 | -0.6251631610 | 0.000637 |
| 6 | -0.9998554106 | -0.6251766517 | 0.000251 |
| 7 | -0.9998556553 | -0.6251820234 | 0.000099 |
| 8 | -0.9998556928 | -0.6251841608 | 0.000039 |
| 9 | -0.9998556985 | -0.6251850097 | 0.000015 |
| 10 | -0.9998556994 | -0.6251853464 | 0.000006 |
| 11 | -0.9998556995 | -0.6251854798 | 0.000002 |
| 12 | -0.9998556996 | -0.6251855325 | 0.000001 |
| 13 | -0.9998556996 | -0.6251855534 | 0.000000 |
| 14 | -0.9998556996 | -0.6251855617 | 0.000000 |
| 15 | -0.9998556996 | -0.6251855649 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2711714635 au
One-electron a energy: -1.2711714635 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0002906864 au
Kinetic a energy: 1.0002906864 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2714621499 au
Potential a energy: -2.2714621499 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1356292997 au
Two-electron aa energy: 0.1356292997 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7608148647 au
Hartree aa energy: 0.7608148647 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6251855649 au
Exchange a energy: -0.6251855649 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1355421638 au
Nuclear repulsion: 0.1356864643 au
UHF energy: -0.9998556996 au
-------------------------------------------------
UHF HOMO a energy: -13.521674 eV
UHF LUMO a energy: 5.914725 eV
UHF HOMOa-LUMOa gap: 19.436399 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.921096 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.71062387 -0.71915168 -0.01138756 -0.08856840 0.06160483
2 -0.00352893 0.00346112 -0.15094811 -0.18415645 -0.01048970
3 -0.00636221 0.00448105 1.67233488 1.95776085 0.15156798
4 -0.00244739 0.00136408 -1.28519413 -1.51979114 -0.22151618
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00002134 0.00005051 -0.06118778 0.08546595 0.53788780
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00004936 -0.00005432 0.22084608 -0.30849034 -1.94273450
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00040908 0.00047687 -0.11112903 0.16045533 1.06420649
14 0.00051930 -0.00050000 -0.01593514 -0.01761388 -0.00056604
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00051930 -0.00050000 -0.01593514 -0.01761388 -0.00056604
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00053334 -0.00048657 -0.01522439 -0.01849764 -0.00089389
20 0.00079007 -0.00055905 -0.17624602 -0.20941063 -0.00958072
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00079007 -0.00055905 -0.17624602 -0.20941063 -0.00958072
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00079204 -0.00055288 -0.17986520 -0.20485662 -0.00837982
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000420 0.00002297 -0.04003016 0.05579976 0.35092470
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 0.00000420 0.00002297 -0.04003016 0.05579976 0.35092470
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000746 0.00004946 -0.08966553 0.12496332 0.78476104
36 0.71062474 0.71915062 -0.01138741 0.08856828 0.06160469
37 -0.00352896 -0.00346113 -0.15094812 0.18415644 -0.01048961
38 -0.00636228 -0.00448116 1.67233490 -1.95776084 0.15156713
39 -0.00244718 -0.00136383 -1.28519414 1.51979117 -0.22151530
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00002136 0.00005048 0.06118778 0.08546605 -0.53788857
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00004928 -0.00005421 -0.22084605 -0.30849070 1.94273728
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00040916 0.00047678 0.11112902 0.16045552 -1.06420822
49 0.00051930 0.00050000 -0.01593514 0.01761388 -0.00056604
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00051930 0.00050000 -0.01593514 0.01761388 -0.00056604
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00053334 0.00048657 -0.01522439 0.01849764 -0.00089388
55 0.00079007 0.00055906 -0.17624602 0.20941063 -0.00958064
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00079007 0.00055906 -0.17624602 0.20941063 -0.00958064
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00079204 0.00055289 -0.17986520 0.20485662 -0.00837976
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00000421 0.00002295 0.04003015 0.05579982 -0.35092520
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 -0.00000421 0.00002295 0.04003015 0.05579982 -0.35092520
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00000749 0.00004941 0.08966552 0.12496346 -0.78476216
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.10154073
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01754114
3 0.00000000 0.00000000 0.00000000 0.00000000 0.20772493
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.34587527
5 0.43611270 -0.28233783 -0.30961644 0.41067298 0.00000000
6 -0.28233783 -0.43611270 -0.41067298 -0.30961644 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47260267
8 -1.57436014 1.01923522 1.11757975 -1.48234957 0.00000000
9 1.01923522 1.57436014 1.48234957 1.11757975 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.70419973
11 0.88993552 -0.57614112 -0.63671148 0.84452943 0.00000000
12 -0.57614112 -0.88993552 -0.84452943 -0.63671148 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02855824
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001559
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00003327 0.00002154 -0.00002226 0.00002953 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001559
18 0.00002154 0.00003327 -0.00002953 -0.00002226 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00097280
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.01143153
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00013915 -0.00009009 0.00009171 -0.00012165 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.01143153
24 -0.00009009 -0.00013915 0.00012165 0.00009171 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00713503
26 0.63484150 -0.41099415 -0.45045051 0.59747425 0.00000000
27 -0.18380217 -0.28390975 -0.26719861 -0.20144759 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631618
29 0.28390975 -0.18380217 -0.20144759 0.26719861 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.28391675 -0.18380671 -0.20144288 0.26719236 0.00000000
32 -0.41099415 -0.63484150 -0.59747425 -0.45045051 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631618
34 -0.18380671 -0.28391675 -0.26719236 -0.20144288 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.68474516
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10154089
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01754118
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.20772525
39 0.00000000 0.00000000 0.00000000 0.00000000 0.34587566
40 0.43612336 -0.28234473 0.30960869 -0.41066269 0.00000000
41 -0.28234473 -0.43612336 0.41066269 0.30960869 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.47260171
43 -1.57439860 1.01926012 -1.11755175 1.48231244 0.00000000
44 1.01926012 1.57439860 -1.48231244 -1.11755175 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.70419627
46 0.88995746 -0.57615533 0.63669568 -0.84450847 0.00000000
47 -0.57615533 -0.88995746 0.84450847 0.63669568 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02855639
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00001559
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00003327 -0.00002154 -0.00002226 0.00002953 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00001559
53 -0.00002154 -0.00003327 -0.00002953 -0.00002226 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00097280
55 0.00000000 0.00000000 0.00000000 0.00000000 0.01143155
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00013915 0.00009008 0.00009172 -0.00012165 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.01143155
59 0.00009008 0.00013915 0.00012165 0.00009172 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00713505
61 0.63485700 -0.41100419 0.45043923 -0.59745928 0.00000000
62 -0.18380666 -0.28391668 0.26719191 0.20144255 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631556
64 0.28391668 -0.18380666 0.20144255 -0.26719191 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.28392368 -0.18381119 0.20143784 -0.26718567 0.00000000
67 -0.41100419 -0.63485700 0.59745928 0.45043923 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631556
69 -0.18381119 -0.28392368 0.26718567 0.20143784 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.68474377
11 12 13 14 15
1 2.03348488 -2.06525262 0.05983039 0.00000000 0.00000000
2 0.91087336 -0.94565296 0.07806674 0.00000000 0.00000000
3 -4.68275500 4.91505650 -0.26525055 0.00000000 0.00000000
4 0.41855704 -0.61903789 0.09869647 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.59399796 -0.02542300
6 0.00000000 0.00000000 0.00000000 0.02542300 -1.59399796
7 0.00758278 0.02573524 -1.59936831 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.05188103 0.09652271
9 0.00000000 0.00000000 0.00000000 -0.09652271 6.05188103
10 -0.03215622 -0.10052253 6.06375298 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.15334155 -0.01839488
12 0.00000000 0.00000000 0.00000000 0.01839488 -1.15334155
13 -0.04954103 -0.05859834 -1.13958684 0.00000000 0.00000000
14 0.04317119 -0.04217453 -0.00028485 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00021669 0.00000346
17 0.04317119 -0.04217453 -0.00028485 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000346 0.00021669
19 0.04037740 -0.04583249 0.00107353 0.00000000 0.00000000
20 0.66922001 -0.70518922 0.03013753 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00137130 -0.00002187
23 0.66922001 -0.70518922 0.03013753 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00002187 -0.00137130
25 0.68455143 -0.68528876 0.02200219 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.35591281 -0.03757494
27 0.00000000 0.00000000 0.00000000 0.01680403 -1.05359624
28 0.00565994 0.01819237 -1.05837272 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.05359624 -0.01680403
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.05360971 -0.01680424
32 0.00000000 0.00000000 0.00000000 0.03757494 -2.35591281
33 0.00565994 0.01819237 -1.05837272 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.01680424 -1.05360971
35 0.01311678 0.04128174 -2.36668227 0.00000000 0.00000000
36 2.03374261 2.06499887 0.05983027 0.00000000 0.00000000
37 0.91099137 0.94553929 0.07806658 0.00000000 0.00000000
38 -4.68336825 -4.91447206 -0.26524998 0.00000000 0.00000000
39 0.41863428 0.61898566 0.09869624 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.59402293 -0.02542340
41 0.00000000 0.00000000 0.00000000 0.02542340 -1.59402293
42 -0.00757958 0.02573623 1.59937016 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 6.05197592 0.09652422
44 0.00000000 0.00000000 0.00000000 -0.09652422 6.05197592
45 0.03214370 -0.10052669 -6.06376007 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.15335973 -0.01839517
47 0.00000000 0.00000000 0.00000000 0.01839517 -1.15335973
48 0.04953371 -0.05860448 1.13958826 0.00000000 0.00000000
49 0.04317645 0.04216914 -0.00028485 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00021669 -0.00000346
52 0.04317645 0.04216914 -0.00028485 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000346 -0.00021669
54 0.04038311 0.04582745 0.00107353 0.00000000 0.00000000
55 0.66930798 0.70510569 0.03013745 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00137130 0.00002187
58 0.66930798 0.70510569 0.03013745 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00002187 0.00137130
60 0.68463693 0.68520330 0.02200212 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.35594971 -0.03757553
62 0.00000000 0.00000000 0.00000000 0.01680429 -1.05361274
63 -0.00565767 0.01819310 1.05837394 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.05361274 -0.01680429
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.05362621 -0.01680450
67 0.00000000 0.00000000 0.00000000 0.03757553 -2.35594971
68 -0.00565767 0.01819310 1.05837394 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.01680450 -1.05362621
70 -0.01311163 0.04128344 2.36668500 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.06538089 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.12377302 0.00000000 0.00000000
3 0.00000000 0.00000000 0.37519085 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.16991858 0.00000000 0.00000000
5 1.58340538 0.17419483 0.00000000 -0.00038340 0.00262941
6 0.17419483 -1.58340538 0.00000000 -0.00262941 -0.00038340
7 0.00000000 0.00000000 -1.58645460 0.00000000 0.00000000
8 -6.01362551 -0.66157569 0.00000000 0.00148566 -0.01018883
9 -0.66157569 6.01362551 0.00000000 0.01018883 0.00148566
10 0.00000000 0.00000000 6.03931879 0.00000000 0.00000000
11 1.15027368 0.12654481 0.00000000 -0.00033278 0.00228223
12 0.12654481 -1.15027368 0.00000000 -0.00228223 -0.00033278
13 0.00000000 0.00000000 -1.19257594 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00358160 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00022479 0.00002473 0.00000000 -0.01496712 0.10264625
17 0.00000000 0.00000000 0.00358160 0.00000000 0.00000000
18 0.00002473 -0.00022479 0.00000000 -0.10264625 -0.01496712
19 0.00000000 0.00000000 -0.00453675 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.05248259 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00144425 -0.00015889 0.00000000 0.10987317 -0.75352288
23 0.00000000 0.00000000 -0.05248259 0.00000000 0.00000000
24 -0.00015889 0.00144425 0.00000000 0.75352288 0.10987317
25 0.00000000 0.00000000 0.00130336 0.00000000 0.00000000
26 2.33960142 0.25738607 0.00000000 -0.00055747 0.00382321
27 0.11510655 -1.04630156 0.00000000 -0.00170979 -0.00024931
28 0.00000000 0.00000000 -1.04624860 0.00000000 0.00000000
29 1.04630156 0.11510655 0.00000000 -0.00024931 0.00170979
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.04628741 0.11510499 0.00000000 -0.00024862 0.00170503
32 0.25738607 -2.33960142 0.00000000 -0.00382321 -0.00055747
33 0.00000000 0.00000000 -1.04624860 0.00000000 0.00000000
34 0.11510499 -1.04628741 0.00000000 -0.00170503 -0.00024862
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36 0.00000000 0.00000000 2.33094038 54.12016352 -54.21439154
37 0.00000000 0.00000000 -0.45692730 -26.24699397 26.26006237
38 0.00000000 0.00000000 -1.65829471 -31.85283644 32.02488578
39 0.00000000 0.00000000 -0.55932933 -15.26828661 15.17721085
40 -0.90919142 0.35285432 0.00000000 0.00000000 0.00000000
41 -0.35285432 -0.90919142 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.00039952 0.06772889 0.10088736
43 5.99698086 -2.32740932 0.00000000 0.00000000 0.00000000
44 2.32740932 5.99698086 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.43497987 -0.25154014 -0.37586870
46 -0.44478283 0.17261881 0.00000000 0.00000000 0.00000000
47 -0.17261881 -0.44478283 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.49758309 0.05905209 0.08243033
49 0.00000000 0.00000000 -0.10643409 3.50572777 -3.51502459
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00013001 0.00005045 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.10643409 3.50572777 -3.51502459
53 -0.00005045 -0.00013001 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11367308 3.51315609 -3.50595249
55 0.00000000 0.00000000 0.17054477 3.27067524 -3.27939925
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00010359 -0.00004020 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17054477 3.27067524 -3.27939925
59 0.00004020 0.00010359 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.17681528 3.25796690 -3.29479801
61 -3.36121497 1.30447691 0.00000000 0.00000000 0.00000000
62 -0.58337981 -1.50318103 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.60322866 0.04881328 0.07392601
64 -1.50318103 0.58337981 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.50319451 0.58338504 0.00000000 0.00000000 0.00000000
67 -1.30447691 -3.36121497 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.60322866 0.04881328 0.07392601
69 -0.58338504 -1.50319451 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.58596407 0.11132828 0.16791406
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49623656 0.53309672 -0.07631395 0.02513416 -0.05522444
2 0.01604599 0.01285156 0.23804746 0.27113775 0.03347275
3 -0.56050530 -0.54294601 -1.95391236 -2.26236248 -0.27495883
4 0.60653035 0.63003459 1.15131175 1.41264974 0.25574163
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.01149984 -0.01437543 0.08083609 -0.10479278 -0.58180922
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.04169694 0.05216309 -0.29430952 0.38159702 2.11900883
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01904646 -0.02344314 0.14068859 -0.18816280 -1.09820536
14 0.00648748 0.00610352 0.01705253 0.01899511 0.00139666
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00648748 0.00610352 0.01705253 0.01899511 0.00139666
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00631203 0.00631496 0.01628036 0.01993126 0.00168076
20 0.05685888 0.05507585 0.21245596 0.24824715 0.02333141
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05685888 0.05507585 0.21245596 0.24824715 0.02333141
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05777125 0.05400039 0.21615427 0.24367737 0.02234597
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00754447 -0.00944572 0.05299611 -0.06856315 -0.38038913
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 0.00754447 -0.00944572 0.05299611 -0.06856315 -0.38038913
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.01690033 -0.02115917 0.11865613 -0.15349700 -0.85063397
36 0.49623828 -0.53309532 -0.07631389 -0.02513431 -0.05522447
37 0.01604601 -0.01285148 0.23804831 -0.27113687 0.03347262
38 -0.56050670 0.54294389 -1.95391994 2.26235558 -0.27495797
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.01904635 -0.02344328 -0.14068812 -0.18816338 1.09820652
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00648749 -0.00610349 0.01705260 -0.01899505 0.00139665
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00631204 -0.00631494 0.01628043 -0.01993120 0.00168075
55 0.05685902 -0.05507563 0.21245678 -0.24824639 0.02333132
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05685902 -0.05507563 0.21245678 -0.24824639 0.02333132
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05777139 -0.05400017 0.21615508 -0.24367661 0.02234590
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00754443 -0.00944577 -0.05299592 -0.06856338 0.38038948
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00754443 -0.00944577 -0.05299592 -0.06856338 0.38038948
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.01690024 -0.02115928 -0.11865570 -0.15349750 0.85063475
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.04858577
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.39093616
5 -0.55890224 -0.08485083 -0.55206653 0.09413594 0.00000000
6 -0.08485083 0.55890224 -0.09413594 -0.55206653 0.00000000
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8 2.03567596 0.30905011 2.01081044 -0.34287449 0.00000000
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22 -0.00016160 -0.00002453 0.00014173 -0.00002417 0.00000000
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24 -0.00002453 0.00016160 0.00002417 0.00014173 0.00000000
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26 -0.81549846 -0.12380649 -0.80511655 0.13728491 0.00000000
27 -0.05536794 0.36470200 -0.06139568 -0.36005907 0.00000000
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29 -0.36470200 -0.05536794 -0.36005907 0.06139568 0.00000000
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31 -0.36470964 -0.05536911 -0.36005215 0.06139450 0.00000000
32 -0.12380649 0.81549846 -0.13728491 -0.80511655 0.00000000
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34 -0.05536911 0.36470964 -0.06139450 -0.36005215 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.08758975
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.04858576
38 0.00000000 0.00000000 0.00000000 0.00000000 0.36895510
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.39093628
40 -0.55891159 -0.08485225 0.55205702 -0.09413432 0.00000000
41 -0.08485225 0.55891159 0.09413432 0.55205702 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.51435369
43 2.03571002 0.30905528 -2.01077578 0.34286858 0.00000000
44 0.30905528 -2.03571002 -0.34286858 -2.01077578 0.00000000
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46 -1.08520763 -0.16475291 1.07963895 -0.18409525 0.00000000
47 -0.16475291 1.08520763 0.18409525 1.07963895 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.06305990
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00003908 -0.00000593 -0.00003541 0.00000604 0.00000000
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53 -0.00000593 0.00003908 -0.00000604 -0.00003541 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00202945
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.02946215
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00016159 0.00002453 0.00014174 -0.00002417 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.02946215
59 0.00002453 -0.00016159 0.00002417 0.00014174 0.00000000
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61 -0.81551211 -0.12380856 0.80510267 -0.13728254 0.00000000
62 -0.05536887 0.36470810 0.06139462 0.36005286 0.00000000
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64 -0.36470810 -0.05536887 0.36005286 -0.06139462 0.00000000
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69 -0.05537003 0.36471574 0.06139344 0.36004594 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.74723734
11 12 13 14 15
1 -2.12963207 -2.10236056 0.06050869 0.00000000 0.00000000
2 -0.92711547 -0.89483482 0.07780830 0.00000000 0.00000000
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4 -0.51622174 -0.33402829 0.09503008 0.00000000 0.00000000
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7 0.02631367 -0.00828015 -1.62139666 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.07265389 0.66040372
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19 -0.04756873 -0.04219416 0.00120445 0.00000000 0.00000000
20 -0.72611885 -0.69266328 0.03155457 0.00000000 0.00000000
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25 -0.70589224 -0.70838708 0.02312466 0.00000000 0.00000000
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28 0.01848706 -0.00606422 -1.07190067 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.25815802 -2.37385752
33 0.01848706 -0.00606422 -1.07190067 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.11545311 -1.06163357
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36 2.13015991 -2.10182565 0.06050857 0.00000000 0.00000000
37 0.92734018 -0.89460200 0.07780808 0.00000000 0.00000000
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45 -0.09997860 -0.03295473 -6.11605236 0.00000000 0.00000000
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48 -0.05522014 -0.04679752 1.11297076 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00022557 -0.00002453
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53 0.00000000 0.00000000 0.00000000 0.00002453 -0.00022557
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58 0.72629274 -0.69248088 0.03155449 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -2.37391186 -0.25816393
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63 0.01848556 0.00606890 1.07190246 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.11545575 -1.06165787
70 0.04192074 0.01402354 2.39692781 0.00000000 0.00000000
16 17 18 19 20
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2 0.00000000 0.00000000 0.12358027 0.00000000 0.00000000
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8 5.40045188 -2.85050265 0.00000000 0.00955056 -0.00531734
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69 0.49801014 0.94351072 0.00000000 0.00088926 0.00159721
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62 0.00000000 -0.00002141 0.00011706 0.00000000 0.00000000
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68 -0.00000094 0.00000000 0.00000000 0.00013725 0.00294537
69 0.00000000 -0.00002211 0.00012090 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00016763 0.00680141
61 62 63 64 65
1 -9.97094150 10.10044212 3.41114278 0.00000000 0.00000000
2 2.27051221 -2.28548740 -0.73574867 0.00000000 0.00000000
3 6.53740546 -6.66755861 -2.30554498 0.00000000 0.00000000
4 2.67144431 -2.66001991 -0.88350164 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.92944185 0.23024654
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7 -0.27593162 -0.23929063 -0.89447303 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -6.19051601 -1.53354930
9 0.00000000 0.00000000 0.00000000 -1.53354930 6.19051601
10 1.96464846 1.71134025 5.98883727 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.11321044 -0.45699936
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28 -0.50126294 -0.43740659 -1.50400332 0.00000000 0.00000000
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33 -0.50126294 -0.43740659 -1.50400332 0.00000000 0.00000000
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35 -1.11919631 -0.97619960 -3.36356860 0.00000000 0.00000000
36 -9.97223283 -10.09918789 3.41108531 0.00000000 0.00000000
37 2.27080425 2.28520161 -0.73573601 0.00000000 0.00000000
38 6.53825819 6.66673660 -2.30550646 0.00000000 0.00000000
39 2.67178426 2.65968374 -0.88348679 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00013460 -0.00003334
52 0.39634021 0.39569527 -0.14447728 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00003334 0.00013460
54 0.38583628 0.40720787 -0.14205360 0.00000000 0.00000000
55 -0.64452962 -0.65065631 0.23240287 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00010664 0.00002642
58 -0.64452962 -0.65065631 0.23240287 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00002642 -0.00010664
60 -0.63524261 -0.66092045 0.23002859 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.47397202 0.86059181
62 0.00000000 0.00000000 0.00000000 0.38486836 -1.55360752
63 0.50121079 -0.43747671 1.50400954 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.55360752 0.38486836
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.55359361 0.38486491
67 0.00000000 0.00000000 0.00000000 0.86059181 -3.47397202
68 0.50121079 -0.43747671 1.50400954 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.38486491 -1.55359361
70 1.11907994 -0.97635617 3.36358252 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 -2.90613561 54.12174910 54.21635856
2 0.00000000 0.00000000 0.58611023 -26.24710619 -26.26035605
3 0.00000000 0.00000000 2.03399970 -31.85305898 -32.02532720
4 0.00000000 0.00000000 0.71178946 -15.26886232 -15.17790540
5 -0.89619180 -0.35111755 0.00000000 0.00000000 0.00000000
6 -0.35111755 0.89619180 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.97556012 -0.06772114 0.10087276
8 5.95437963 2.33285687 0.00000000 0.00000000 0.00000000
9 2.33285687 -5.95437963 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.30966273 0.25152425 -0.37583821
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12 -0.17279241 0.44103504 0.00000000 0.00000000 0.00000000
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16 0.00012779 0.00005007 0.00000000 0.00000000 0.00000000
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24 -0.00003975 0.00010146 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.21285283 3.25771460 3.29456830
26 -3.33937553 -1.30832860 0.00000000 0.00000000 0.00000000
27 -0.58510234 1.49341414 0.00000000 0.00000000 0.00000000
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29 -1.49341414 -0.58510234 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.49342712 -0.58510742 0.00000000 0.00000000 0.00000000
32 -1.30832860 3.33937553 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.57236172 -0.04881138 0.07392223
34 -0.58510742 1.49342712 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.51703481 -0.11132397 0.16790489
36 0.00000000 0.00000000 2.90613092 54.12193250 -54.21617549
37 0.00000000 0.00000000 -0.58610897 -26.24719502 26.26026727
38 0.00000000 0.00000000 -2.03399699 -31.85316732 32.02521946
39 0.00000000 0.00000000 -0.71178804 -15.26891366 15.17785375
40 0.89611058 0.35108573 0.00000000 0.00000000 0.00000000
41 0.35108573 -0.89611058 0.00000000 0.00000000 0.00000000
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43 -5.95383854 -2.33264488 0.00000000 0.00000000 0.00000000
44 -2.33264488 5.95383854 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.30962786 -0.25152299 -0.37583905
46 0.44099510 0.17277676 0.00000000 0.00000000 0.00000000
47 0.17277676 -0.44099510 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.48869330 0.05904512 0.08241762
49 0.00000000 0.00000000 -0.12935967 3.50563275 -3.51493059
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00012780 0.00005007 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.12935967 3.50563275 -3.51493059
53 0.00005007 -0.00012780 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.13716599 3.51306471 -3.50585487
55 0.00000000 0.00000000 0.20607598 3.27043416 -3.27916042
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00010147 -0.00003976 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.20607598 3.27043416 -3.27916042
59 -0.00003976 0.00010147 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.21285260 3.25772575 -3.29455729
61 3.33907190 1.30820964 0.00000000 0.00000000 0.00000000
62 0.58504914 -1.49327835 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.57235294 0.04881114 0.07392239
64 1.49327835 0.58504914 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.49329133 0.58505422 0.00000000 0.00000000 0.00000000
67 1.30820964 -3.33907190 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.57235294 0.04881114 0.07392239
69 0.58505422 -1.49329133 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.51701518 0.11132341 0.16790526
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50300049
2 -0.49691237
3 0.21736213
4 0.26550052
5 0.46565919
6 0.47673572
7 0.47673572
8 0.48000506
9 0.48000506
10 0.51053489
11 1.12581925
12 1.12617209
13 1.80009084
14 1.82289436
15 1.82289436
16 1.82826453
17 1.82826453
18 1.87094289
19 2.06817104
20 2.06817104
21 2.06819112
22 2.06819112
23 2.06819168
24 2.06819168
25 2.06820170
26 2.06820170
27 2.06912694
28 2.07041341
29 3.05658382
30 3.05867115
31 4.40388163
32 4.42809709
33 4.42809709
34 4.43361135
35 4.43361135
36 4.47686382
37 6.05508884
38 6.05508884
39 6.05508937
40 6.05508937
41 6.05509110
42 6.05509110
43 6.05509127
44 6.05509127
45 6.05509393
46 6.05509393
47 6.05509409
48 6.05509409
49 6.05512651
50 6.05515063
51 8.12095317
52 8.12095317
53 8.12096000
54 8.12096000
55 8.12096035
56 8.12096035
57 8.12096152
58 8.12096152
59 8.12147384
60 8.12187842
61 9.63564481
62 9.63743929
63 9.68941054
64 9.69893405
65 9.69893405
66 9.70163204
67 9.70163204
68 9.72731275
69 22.39380251
70 22.44885638
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03384964
2 0.05974547
3 0.33910246
4 0.36640523
5 0.53232589
6 0.54300514
7 0.54300514
8 0.54641274
9 0.54641274
10 0.57958756
11 1.22082857
12 1.22130358
13 1.86967043
14 1.89187152
15 1.89187152
16 1.89710239
17 1.89710239
18 1.93862659
19 2.11297866
20 2.11297866
21 2.11299112
22 2.11299112
23 2.11299156
24 2.11299156
25 2.11299276
26 2.11299276
27 2.11397556
28 2.11522471
29 3.13223432
30 3.13437515
31 4.45255119
32 4.47635662
33 4.47635662
34 4.48177489
35 4.48177489
36 4.52433123
37 6.08680417
38 6.08680417
39 6.08680434
40 6.08680434
41 6.08680641
42 6.08680641
43 6.08680658
44 6.08680658
45 6.08680963
46 6.08680963
47 6.08680981
48 6.08680981
49 6.08684200
50 6.08686448
51 8.16511525
52 8.16511525
53 8.16512122
54 8.16512122
55 8.16512153
56 8.16512153
57 8.16512179
58 8.16512179
59 8.16563615
60 8.16603080
61 9.69625440
62 9.69817196
63 9.73396564
64 9.74201147
65 9.74201147
66 9.74467895
67 9.74467895
68 9.77130910
69 22.40581075
70 22.46088409
Total CPU time for UHF = 1.225 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.348 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 | 0.731218 | 19.897466 |
| 2 | 0.735587 | 20.016345 |
| 3 | 0.793470 | 21.591429 |
| 4 | 0.797494 | 21.700920 |
| 5 | 0.977989 | 26.612445 |
| 6 | 0.977989 | 26.612445 |
| 7 | 0.978309 | 26.621142 |
| 8 | 0.978309 | 26.621142 |
| 9 | 0.979962 | 26.666124 |
| 10 | 0.985139 | 26.807008 |
| 11 | 1.040204 | 28.305386 |
| 12 | 1.040204 | 28.305386 |
| 13 | 1.044012 | 28.409022 |
| 14 | 1.044012 | 28.409022 |
| 15 | 1.056689 | 28.753963 |
| 16 | 1.059290 | 28.824760 |
| 17 | 1.626382 | 44.256098 |
| 18 | 1.626433 | 44.257504 |
| 19 | 1.702796 | 46.335437 |
| 20 | 1.702841 | 46.336672 |
-------------------------------------------------------------
*** 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| -13.687340 0.921096| 0.013271 -0.683333| 0.964760 0.984324| -13.674537 0.248475|
| 2| -13.521674 1.625757| 0.007993 -0.812602| 0.964475 0.981174| -13.513965 0.828453|
| 3| 5.914725 9.227448| -0.143959 -1.045400| 0.994397 0.968415| 5.771573 8.215067|
| 4| 7.224637 9.970394| -0.137851 -0.910859| 0.994854 0.971359| 7.087495 9.085624|
| 5| 12.671232 14.485325| -0.273883 -0.569535| 0.991047 0.978025| 12.399801 13.928306|
| 6| 12.972640 14.775922| -0.280650 -0.562634| 0.990921 0.978925| 12.694538 14.225146|
| 7| 12.972640 14.775922| -0.280650 -0.562634| 0.990921 0.978925| 12.694538 14.225146|
| 8| 13.061603 14.868648| -0.283506 -0.566915| 0.990826 0.978724| 12.780698 14.313794|
| 9| 13.061603 14.868648| -0.283506 -0.566915| 0.990826 0.978724| 12.780698 14.313794|
| 10| 13.892362 15.771381| -0.312255 -0.637965| 0.989822 0.973491| 13.583285 15.150328|
| 11| 30.635102 33.220437| -0.535621 -0.423474| 0.822966 0.617493| 30.194304 32.958945|
| 12| 30.644704 33.233363| -0.533808 -0.422489| 0.817494 0.626447| 30.208319 32.968696|
| 13| 48.982967 50.876324| -0.812253 -0.981724| 0.941374 0.928015| 48.218333 49.965270|
| 14| 49.603482 51.480446| -0.842233 -1.033972| 0.948910 0.933154| 48.804279 50.515592|
| 15| 49.603482 51.480446| -0.842233 -1.033972| 0.948910 0.933154| 48.804279 50.515592|
| 16| 49.749612 51.622785| -0.849471 -1.043867| 0.948087 0.932351| 48.944240 50.649535|
| 17| 49.749612 51.622785| -0.849471 -1.043867| 0.948087 0.932351| 48.944240 50.649535|
| 18| 50.910949 52.752717| -0.881757 -1.242493| 0.778783 0.770847| 50.224252 51.794944|
| 19| 56.277800 57.497078| -0.572908 -0.662781| 0.939362 0.944589| 55.739633 56.871023|
| 20| 56.277800 57.497078| -0.572908 -0.662781| 0.939362 0.944589| 55.739633 56.871023|
| 21| 56.278347 57.497417| -0.554899 -0.654827| 0.955849 0.951087| 55.747947 56.874620|
| 22| 56.278347 57.497417| -0.554899 -0.654827| 0.955849 0.951087| 55.747947 56.874620|
| 23| 56.278362 57.497429| -0.554674 -0.654588| 0.955835 0.951071| 55.748185 56.874869|
| 24| 56.278362 57.497429| -0.554674 -0.654588| 0.955835 0.951071| 55.748185 56.874869|
| 25| 56.278635 57.497462| -0.568478 -0.659432| 0.940304 0.944786| 55.744093 56.874439|
| 26| 56.278635 57.497462| -0.568478 -0.659432| 0.940304 0.944786| 55.744093 56.874439|
| 27| 56.303812 57.524205| -0.581189 -0.663251| 0.925956 0.941075| 55.765657 56.900036|
| 28| 56.338818 57.558196| -0.572283 -0.658250| 0.932273 0.941618| 55.805295 56.938376|
| 29| 83.173882 85.232437| 0.426812 0.272866| 0.730926 0.723548| 83.485850 85.429869|
| 30| 83.230681 85.290692| 0.447916 0.285575| 0.729652 0.717877| 83.557504 85.495700|
| 31| 119.835723 121.160089| -0.647668 -0.683170| 0.856050 0.893981| 119.281287 120.549348|
| 32| 120.494659 121.807868| -0.718776 -0.761896| 0.734768 0.816393| 119.966525 121.185862|
| 33| 120.494659 121.807868| -0.718776 -0.761896| 0.734768 0.816393| 119.966525 121.185862|
| 34| 120.644710 121.955306| -0.746664 -0.767955| 0.675162 0.862230| 120.140591 121.293152|
| 35| 120.644710 121.955306| -0.746664 -0.767955| 0.675162 0.862230| 120.140591 121.293152|
| 36| 121.821669 123.113324| -0.715428 -0.755525| 0.813890 0.776611| 121.239390 122.526574|
| 37| 164.767360 165.630378| -0.759344 -0.797693| 0.959926 0.957915| 164.038446 164.866256|
| 38| 164.767360 165.630378| -0.759344 -0.797693| 0.959926 0.957915| 164.038446 164.866256|
| 39| 164.767374 165.630383| -0.759365 -0.797693| 0.959898 0.957915| 164.038461 164.866261|
| 40| 164.767374 165.630383| -0.759365 -0.797693| 0.959898 0.957915| 164.038461 164.866261|
| 41| 164.767421 165.630439| -0.759660 -0.798059| 0.960118 0.957996| 164.038059 164.865901|
| 42| 164.767421 165.630439| -0.759660 -0.798059| 0.960118 0.957996| 164.038059 164.865901|
| 43| 164.767426 165.630443| -0.759660 -0.798058| 0.960118 0.957996| 164.038063 164.865906|
| 44| 164.767426 165.630443| -0.759660 -0.798058| 0.960118 0.957996| 164.038063 164.865906|
| 45| 164.767498 165.630527| -0.759907 -0.798323| 0.960138 0.958018| 164.037883 164.865719|
| 46| 164.767498 165.630527| -0.759907 -0.798323| 0.960138 0.958018| 164.037883 164.865719|
| 47| 164.767503 165.630531| -0.759907 -0.798323| 0.960138 0.958018| 164.037887 164.865724|
| 48| 164.767503 165.630531| -0.759907 -0.798323| 0.960138 0.958018| 164.037887 164.865724|
| 49| 164.768385 165.631407| -0.758929 -0.797443| 0.959463 0.957753| 164.040221 164.867654|
| 50| 164.769041 165.632019| -0.758985 -0.797509| 0.959383 0.957806| 164.040884 164.868161|
| 51| 220.982391 222.184103| -2.219204 -2.312623| 0.867472 0.860549| 219.057293 220.193978|
| 52| 220.982391 222.184103| -2.219204 -2.312623| 0.867472 0.860549| 219.057293 220.193978|
| 53| 220.982577 222.184265| -2.226150 -2.320193| 0.867934 0.861463| 219.050425 220.185505|
| 54| 220.982577 222.184265| -2.226150 -2.320193| 0.867934 0.861463| 219.050425 220.185505|
| 55| 220.982587 222.184274| -2.226144 -2.320188| 0.867934 0.861463| 219.050441 220.185518|
| 56| 220.982587 222.184274| -2.226144 -2.320188| 0.867934 0.861463| 219.050441 220.185518|
| 57| 220.982619 222.184281| -2.219157 -2.312566| 0.867477 0.860555| 219.057552 220.194192|
| 58| 220.982619 222.184281| -2.219157 -2.312566| 0.867477 0.860555| 219.057552 220.194192|
| 59| 220.996560 222.198277| -2.216082 -2.307659| 0.864759 0.853803| 219.080184 220.227992|
| 60| 221.007569 222.209016| -2.218177 -2.310391| 0.866076 0.856796| 219.086460 220.229483|
| 61| 262.199250 263.848522| -2.696434 -2.760890| 0.893346 0.892289| 259.790402 261.385008|
| 62| 262.248081 263.900701| -2.704766 -2.808453| 0.892341 0.889869| 259.834508 261.401544|
| 63| 263.662290 264.874697| -1.742998 -1.889283| 0.927376 0.921345| 262.045876 263.134015|
| 64| 263.921439 265.093635| -1.700048 -1.767852| 0.928875 0.925680| 262.342306 263.457169|
| 65| 263.921439 265.093635| -1.700048 -1.767852| 0.928875 0.925680| 262.342306 263.457169|
| 66| 263.994855 265.166220| -1.705183 -1.773150| 0.928498 0.925286| 262.411596 263.525549|
| 67| 263.994855 265.166220| -1.705183 -1.773150| 0.928498 0.925286| 262.411596 263.525549|
| 68| 264.693662 265.890864| -1.815202 -1.924956| 0.920371 0.916008| 263.023002 264.127588|
| 69| 609.366404 609.693165| -0.952260 -0.956093| 0.966366 0.966105| 608.446173 608.769479|
| 70| 610.864497 611.191787| -1.009428 -1.013730| 0.962200 0.961895| 609.893226 610.216686|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.248475 eV
UG0W0 HOMO-LUMO gap : 0.248475 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028133 au
RPA@UG0W0 correlation energy: -0.028277 au
GM@UG0W0 total energy : -1.053987 au
GM@UG0W0 correlation energy: -0.054131 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.024169 | 0.657667 |
| 2 | 0.024238 | 0.659547 |
| 3 | 0.376974 | 10.257981 |
| 4 | 0.377250 | 10.265494 |
| 5 | 0.454619 | 12.370801 |
| 6 | 0.454763 | 12.374730 |
| 7 | 0.585339 | 15.927896 |
| 8 | 0.586099 | 15.948564 |
| 9 | 0.598595 | 16.288590 |
| 10 | 0.598595 | 16.288590 |
| 11 | 0.598657 | 16.290282 |
| 12 | 0.598657 | 16.290282 |
| 13 | 0.708736 | 19.285691 |
| 14 | 0.709815 | 19.315046 |
| 15 | 0.886203 | 24.114810 |
| 16 | 0.886828 | 24.131829 |
| 17 | 0.891075 | 24.247391 |
| 18 | 0.891075 | 24.247391 |
| 19 | 0.891149 | 24.249396 |
| 20 | 0.891149 | 24.249396 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.657667 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = -0.638765
1A -> 4B = 0.261124
2A -> 1B = 0.646450
2A -> 3B = -0.310778
-------------------------------------------------------------
Excitation n. 2: 0.659547 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.633502
1A -> 3B = 0.305886
2A -> 2B = 0.652232
2A -> 4B = -0.265103
-------------------------------------------------------------
Excitation n. 3: 10.257981 eV f = 0.0000 <S**2> = 0.2994
-------------------------------------------------------------
1A -> 2B = 0.611929
1A -> 4B = -0.137681
2A -> 1B = 0.753144
2A -> 3B = 0.184677
-------------------------------------------------------------
Excitation n. 4: 10.265494 eV f = 0.0000 <S**2> = 0.2885
-------------------------------------------------------------
1A -> 1B = -0.762019
1A -> 3B = -0.163781
2A -> 2B = -0.609512
2A -> 4B = 0.123824
-------------------------------------------------------------
Excitation n. 5: 12.370801 eV f = 0.0000 <S**2> = 0.9342
-------------------------------------------------------------
1A -> 1B = 0.121894
1A -> 3B = 0.657229
2A -> 2B = -0.446089
2A -> 4B = -0.569669
-------------------------------------------------------------
Excitation n. 6: 12.374730 eV f = 0.0000 <S**2> = 0.9139
-------------------------------------------------------------
1A -> 2B = -0.462482
1A -> 4B = -0.544758
2A -> 1B = 0.109536
2A -> 3B = 0.669372
-------------------------------------------------------------
Excitation n. 7: 15.927896 eV f = 0.0000 <S**2> = 0.9426
-------------------------------------------------------------
1A -> 4B = 0.396093
1A -> 10B = -0.550353
2A -> 3B = 0.338381
2A -> 5B = -0.645890
-------------------------------------------------------------
Excitation n. 8: 15.948564 eV f = 0.0000 <S**2> = 0.9385
-------------------------------------------------------------
1A -> 3B = -0.353506
1A -> 5B = 0.629890
2A -> 4B = -0.390461
2A -> 10B = 0.562650
-------------------------------------------------------------
Excitation n. 9: 16.288590 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.333683
1A -> 9B = -0.607874
2A -> 6B = 0.333389
2A -> 7B = -0.634481
-------------------------------------------------------------
Excitation n. 10: 16.288590 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.607874
1A -> 9B = -0.333683
2A -> 6B = -0.634481
2A -> 7B = -0.333389
-------------------------------------------------------------
Excitation n. 11: 16.290282 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.438738
1A -> 7B = 0.546130
2A -> 8B = 0.454552
2A -> 9B = 0.545161
-------------------------------------------------------------
Excitation n. 12: 16.290282 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.546130
1A -> 7B = -0.438738
2A -> 8B = 0.545161
2A -> 9B = -0.454552
-------------------------------------------------------------
Excitation n. 13: 19.285691 eV f = 0.0000 <S**2> = 0.8563
-------------------------------------------------------------
1A -> 3B = -0.552395
1A -> 5B = -0.384906
2A -> 4B = -0.645623
2A -> 10B = -0.356475
-------------------------------------------------------------
Excitation n. 14: 19.315046 eV f = 0.0000 <S**2> = 0.8569
-------------------------------------------------------------
1A -> 4B = 0.662702
1A -> 10B = 0.343070
2A -> 3B = 0.537299
2A -> 5B = 0.389261
-------------------------------------------------------------
Excitation n. 15: 24.114810 eV f = 0.0000 <S**2> = 0.9982
-------------------------------------------------------------
1A -> 5B = -0.660594
2A -> 10B = 0.736650
-------------------------------------------------------------
Excitation n. 16: 24.131829 eV f = 0.0000 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 10B = -0.751862
2A -> 5B = 0.643042
-------------------------------------------------------------
Excitation n. 17: 24.247391 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.616504
1A -> 7B = -0.355669
2A -> 8B = 0.614717
2A -> 9B = 0.339859
-------------------------------------------------------------
Excitation n. 18: 24.247391 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.355669
1A -> 7B = -0.616504
2A -> 8B = -0.339859
2A -> 9B = 0.614717
-------------------------------------------------------------
Excitation n. 19: 24.249396 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.717729
2A -> 6B = 0.695075
-------------------------------------------------------------
Excitation n. 20: 24.249396 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.717729
2A -> 7B = 0.695075
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 = -0.9998556996
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.482 seconds
Total CPU time for QuAcK = 17.812 seconds
Reference in New Issue Copy Permalink