sfBSE/output/H2/BSE/h2_bse_2.out

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2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.436229 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.0393493690
------------------
Nuclear repulsion energy = 0.9621403830
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.294 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0192011831 | -0.8744794175 | 1.000000 |
| 2 | -1.0915743426 | -0.7586518507 | 0.030781 |
| 3 | -1.0952350225 | -0.7397147195 | 0.014190 |
| 4 | -1.0960004669 | -0.7363028182 | 0.008150 |
| 5 | -1.0962656957 | -0.7356043407 | 0.004879 |
| 6 | -1.0963642624 | -0.7354420142 | 0.002965 |
| 7 | -1.0964012556 | -0.7354000306 | 0.001812 |
| 8 | -1.0964151627 | -0.7353881925 | 0.001110 |
| 9 | -1.0964203926 | -0.7353846127 | 0.000680 |
| 10 | -1.0964223595 | -0.7353834674 | 0.000417 |
| 11 | -1.0964230992 | -0.7353830843 | 0.000256 |
| 12 | -1.0964233774 | -0.7353829516 | 0.000157 |
| 13 | -1.0964234821 | -0.7353829045 | 0.000096 |
| 14 | -1.0964235214 | -0.7353828875 | 0.000059 |
| 15 | -1.0964235362 | -0.7353828813 | 0.000036 |
| 16 | -1.0964235418 | -0.7353828790 | 0.000022 |
| 17 | -1.0964235439 | -0.7353828781 | 0.000014 |
| 18 | -1.0964235447 | -0.7353828778 | 0.000008 |
| 19 | -1.0964235450 | -0.7353828777 | 0.000005 |
| 20 | -1.0964235451 | -0.7353828776 | 0.000003 |
| 21 | -1.0964235451 | -0.7353828776 | 0.000002 |
| 22 | -1.0964235451 | -0.7353828776 | 0.000001 |
| 23 | -1.0964235451 | -0.7353828776 | 0.000001 |
| 24 | -1.0964235451 | -0.7353828776 | 0.000000 |
| 25 | -1.0964235451 | -0.7353828776 | 0.000000 |
| 26 | -1.0964235452 | -0.7353828776 | 0.000000 |
| 27 | -1.0964235452 | -0.7353828776 | 0.000000 |
| 28 | -1.0964235452 | -0.7353828776 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.7939468058 au
One-electron a energy: -1.3969734029 au
One-electron b energy: -1.3969734029 au
Kinetic energy: 1.3715452518 au
Kinetic a energy: 0.6857726259 au
Kinetic b energy: 0.6857726259 au
Potential energy: -4.1654920575 au
Potential a energy: -2.0827460288 au
Potential b energy: -2.0827460288 au
-------------------------------------------------
Two-electron energy: 0.7353828776 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.7353828776 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.4707657552 au
Hartree aa energy: 0.3676914388 au
Hartree ab energy: 0.7353828776 au
Hartree bb energy: 0.3676914388 au
Exchange energy: -0.7353828776 au
Exchange a energy: -0.3676914388 au
Exchange b energy: -0.3676914388 au
-------------------------------------------------
Electronic energy: -2.0585639282 au
Nuclear repulsion: 0.9621403830 au
UHF energy: -1.0964235452 au
-------------------------------------------------
UHF HOMO a energy: -18.002795 eV
UHF LUMO a energy: 4.396322 eV
UHF HOMOa-LUMOa gap: 22.399117 eV
-------------------------------------------------
UHF HOMO b energy: -18.002795 eV
UHF LUMO b energy: 4.396322 eV
UHF HOMOb-LUMOb gap : 22.399117 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.98239155 0.28710633 0.03433161 0.00000000 0.00000000
2 0.05522908 0.10290642 -0.04583720 0.00000000 0.00000000
3 0.24434382 -2.71034794 1.41540967 0.00000000 0.00000000
4 0.22165721 4.01464680 -1.09316214 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.45564964 -0.01484037
6 0.00000000 0.00000000 0.00000000 0.01484037 0.45564964
7 -0.00949231 -0.02716854 -0.05930825 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.63360215 0.05320594
9 0.00000000 0.00000000 0.00000000 -0.05320594 -1.63360215
10 -0.00257565 -0.02567260 0.21529451 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.80761537 -0.02630379
12 0.00000000 0.00000000 0.00000000 0.02630379 0.80761537
13 -0.01200152 -0.40264040 -0.15345380 0.00000000 0.00000000
14 -0.00096044 0.01487095 -0.01729723 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00152228 0.00004958
17 -0.00096044 0.01487095 -0.01729723 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00004958 -0.00152228
19 -0.00351533 -0.00805255 -0.04241989 0.00000000 0.00000000
20 -0.00164511 0.14575039 -0.18181676 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00954602 -0.00031091
23 -0.00164511 0.14575039 -0.18181676 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00031091 0.00954602
25 0.00166149 0.11782097 -0.27729361 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.66948760 -0.02180501
27 0.00000000 0.00000000 0.00000000 0.00975150 0.29940396
28 -0.00113758 0.00998270 -0.04073334 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.29940396 -0.00975150
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.30139307 -0.00981628
32 0.00000000 0.00000000 0.00000000 0.02180501 0.66948760
33 -0.00113758 0.00998270 -0.04073334 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00981628 0.30139307
35 -0.00265272 -0.00587038 -0.14153268 0.00000000 0.00000000
36 -0.98239182 -0.28710615 0.03433159 0.00000000 0.00000000
37 0.05522901 -0.10290644 -0.04583722 0.00000000 0.00000000
38 0.24434358 2.71034748 1.41541093 0.00000000 0.00000000
39 0.22165710 -4.01464649 -1.09316373 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.45564967 -0.01484038
41 0.00000000 0.00000000 0.00000000 0.01484038 0.45564967
42 0.00949230 -0.02716857 0.05930824 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.63360220 0.05320594
44 0.00000000 0.00000000 0.00000000 -0.05320594 -1.63360220
45 0.00257564 -0.02567253 -0.21529452 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.80761560 -0.02630380
47 0.00000000 0.00000000 0.00000000 0.02630380 0.80761560
48 0.01200153 -0.40264050 0.15345362 0.00000000 0.00000000
49 -0.00096044 -0.01487094 -0.01729724 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00152228 -0.00004958
52 -0.00096044 -0.01487094 -0.01729724 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00004958 0.00152228
54 -0.00351533 0.00805256 -0.04241989 0.00000000 0.00000000
55 -0.00164511 -0.14575034 -0.18181682 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00954605 0.00031091
58 -0.00164511 -0.14575034 -0.18181682 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00031091 -0.00954605
60 0.00166149 -0.11782088 -0.27729366 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.66948764 -0.02180502
62 0.00000000 0.00000000 0.00000000 0.00975150 0.29940397
63 0.00113758 0.00998269 0.04073334 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.29940397 -0.00975150
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.30139310 -0.00981628
67 0.00000000 0.00000000 0.00000000 0.02180502 0.66948764
68 0.00113758 0.00998269 0.04073334 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00981628 0.30139310
70 0.00265272 -0.00587043 0.14153268 0.00000000 0.00000000
6 7 8 9 10
1 -0.00595797 -0.29925762 0.00000000 0.00000000 1.76799811
2 -0.12702823 0.43025221 0.00000000 0.00000000 0.59847336
3 -9.24690682 1.46301156 0.00000000 0.00000000 -3.97224695
4 4.04594124 -0.48579560 0.00000000 0.00000000 0.23567267
5 0.00000000 0.00000000 0.46865597 -0.17335463 0.00000000
6 0.00000000 0.00000000 -0.17335463 -0.46865597 0.00000000
7 -0.00173754 -0.38811544 0.00000000 0.00000000 0.01673456
8 0.00000000 0.00000000 -1.08377090 0.40088406 0.00000000
9 0.00000000 0.00000000 0.40088406 1.08377090 0.00000000
10 -0.46001746 1.32604475 0.00000000 0.00000000 0.01831454
11 0.00000000 0.00000000 2.75076997 -1.01750272 0.00000000
12 0.00000000 0.00000000 -1.01750272 -2.75076997 0.00000000
13 -1.31654002 -2.23222879 0.00000000 0.00000000 -0.73559989
14 0.04232510 -0.02026482 0.00000000 0.00000000 0.04278455
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.04254193 -0.01573615 0.00000000
17 0.04232510 -0.02026482 0.00000000 0.00000000 0.04278455
18 0.00000000 0.00000000 -0.01573615 -0.04254193 0.00000000
19 -0.03339342 -0.04419168 0.00000000 0.00000000 0.13059956
20 0.39866499 -0.02487815 0.00000000 0.00000000 0.71244779
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.52342003 -0.19361172 0.00000000
23 0.39866499 -0.02487815 0.00000000 0.00000000 0.71244779
24 0.00000000 0.00000000 -0.19361172 -0.52342003 0.00000000
25 0.23627311 -0.62069066 0.00000000 0.00000000 0.73153495
26 0.00000000 0.00000000 0.62015900 -0.22939521 0.00000000
27 0.00000000 0.00000000 -0.10258866 -0.27734353 0.00000000
28 0.07249580 -0.24360402 0.00000000 0.00000000 0.00745428
29 0.00000000 0.00000000 0.27734353 -0.10258866 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.36638832 -0.13552609 0.00000000
32 0.00000000 0.00000000 -0.22939521 -0.62015900 0.00000000
33 0.07249580 -0.24360402 0.00000000 0.00000000 0.00745428
34 0.00000000 0.00000000 -0.13552609 -0.36638832 0.00000000
35 0.07423999 -0.67493774 0.00000000 0.00000000 0.13500833
36 0.00595785 -0.29925765 0.00000000 0.00000000 1.76799835
37 0.12702833 0.43025183 0.00000000 0.00000000 0.59847005
38 9.24690654 1.46300917 0.00000000 0.00000000 -3.97226338
39 -4.04594110 -0.48579536 0.00000000 0.00000000 0.23567357
40 0.00000000 0.00000000 -0.46865590 0.17335461 0.00000000
41 0.00000000 0.00000000 0.17335461 0.46865590 0.00000000
42 -0.00173753 0.38811544 0.00000000 0.00000000 -0.01673458
43 0.00000000 0.00000000 1.08377065 -0.40088397 0.00000000
44 0.00000000 0.00000000 -0.40088397 -1.08377065 0.00000000
45 -0.46001747 -1.32604456 0.00000000 0.00000000 -0.01831285
46 0.00000000 0.00000000 -2.75076988 1.01750268 0.00000000
47 0.00000000 0.00000000 1.01750268 2.75076988 0.00000000
48 -1.31653984 2.23222943 0.00000000 0.00000000 0.73560462
49 -0.04232510 -0.02026481 0.00000000 0.00000000 0.04278458
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.04254193 -0.01573615 0.00000000
52 -0.04232510 -0.02026481 0.00000000 0.00000000 0.04278458
53 0.00000000 0.00000000 -0.01573615 -0.04254193 0.00000000
54 0.03339343 -0.04419169 0.00000000 0.00000000 0.13059949
55 -0.39866493 -0.02487814 0.00000000 0.00000000 0.71244781
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.52342002 -0.19361172 0.00000000
58 -0.39866493 -0.02487814 0.00000000 0.00000000 0.71244781
59 0.00000000 0.00000000 -0.19361172 -0.52342002 0.00000000
60 -0.23627306 -0.62069072 0.00000000 0.00000000 0.73153428
61 0.00000000 0.00000000 -0.62015890 0.22939518 0.00000000
62 0.00000000 0.00000000 0.10258864 0.27734349 0.00000000
63 0.07249581 0.24360401 0.00000000 0.00000000 -0.00745437
64 0.00000000 0.00000000 -0.27734349 0.10258864 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.36638828 0.13552608 0.00000000
67 0.00000000 0.00000000 0.22939518 0.62015890 0.00000000
68 0.07249581 0.24360401 0.00000000 0.00000000 -0.00745437
69 0.00000000 0.00000000 0.13552608 0.36638828 0.00000000
70 0.07424000 0.67493773 0.00000000 0.00000000 -0.13500843
11 12 13 14 15
1 0.22963030 -1.63262020 0.00000000 0.00000000 0.00000000
2 -14.68506370 -6.45650181 0.00000000 0.00000000 0.00000000
3 -61.10267424 -5.94564540 0.00000000 0.00000000 0.00000000
4 1.72468564 -2.09184101 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 1.31569171 0.01597921 0.00000000
6 0.00000000 0.00000000 -0.01597921 1.31569171 0.00000000
7 0.11709533 0.09340612 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -5.02227455 -0.06099605 0.00000000
9 0.00000000 0.00000000 0.06099605 -5.02227455 0.00000000
10 -6.80157062 -1.69068803 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.90810190 0.01102899 0.00000000
12 0.00000000 0.00000000 -0.01102899 0.90810190 0.00000000
13 -18.88952692 -4.36721162 0.00000000 0.00000000 0.00000000
14 0.10790961 -0.05992172 0.00000000 0.00000000 0.07864183
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00009076
16 0.00000000 0.00000000 -0.00858624 -0.00010428 0.00000000
17 0.10790961 -0.05992172 0.00000000 0.00000000 -0.07864183
18 0.00000000 0.00000000 0.00010428 -0.00858624 0.00000000
19 -0.25641029 -0.00527130 0.00000000 0.00000000 0.00000000
20 -0.41753941 -1.29302087 0.00000000 0.00000000 -0.51217777
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059113
22 0.00000000 0.00000000 0.03407866 0.00041389 0.00000000
23 -0.41753941 -1.29302087 0.00000000 0.00000000 0.51217777
24 0.00000000 0.00000000 -0.00041389 0.03407866 0.00000000
25 -3.27178042 -2.12661129 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 1.98257453 0.02407857 0.00000000
27 0.00000000 0.00000000 -0.01076827 0.88663428 0.00000000
28 0.27437935 -0.07501087 0.00000000 0.00000000 0.01578764
29 0.00000000 0.00000000 0.88663428 0.01076827 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001822
31 0.00000000 0.00000000 0.90075142 0.01093972 0.00000000
32 0.00000000 0.00000000 -0.02407857 1.98257453 0.00000000
33 0.27437935 -0.07501087 0.00000000 0.00000000 -0.01578764
34 0.00000000 0.00000000 -0.01093972 0.90075142 0.00000000
35 0.32337487 -0.05985959 0.00000000 0.00000000 0.00000000
36 -0.22962980 1.63261989 0.00000000 0.00000000 0.00000000
37 14.68506390 6.45650176 0.00000000 0.00000000 0.00000000
38 61.10267323 5.94564586 0.00000000 0.00000000 0.00000000
39 -1.72468561 2.09184104 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 1.31569178 0.01597921 0.00000000
41 0.00000000 0.00000000 -0.01597921 1.31569178 0.00000000
42 0.11709533 0.09340611 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -5.02227468 -0.06099605 0.00000000
44 0.00000000 0.00000000 0.06099605 -5.02227468 0.00000000
45 -6.80157066 -1.69068795 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.90810215 0.01102900 0.00000000
47 0.00000000 0.00000000 -0.01102900 0.90810215 0.00000000
48 -18.88952661 -4.36721174 0.00000000 0.00000000 0.00000000
49 -0.10790960 0.05992172 0.00000000 0.00000000 0.07864183
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00009076
51 0.00000000 0.00000000 0.00858623 0.00010428 0.00000000
52 -0.10790960 0.05992172 0.00000000 0.00000000 -0.07864183
53 0.00000000 0.00000000 -0.00010428 0.00858623 0.00000000
54 0.25641033 0.00527128 0.00000000 0.00000000 0.00000000
55 0.41753961 1.29302077 0.00000000 0.00000000 -0.51217782
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059113
57 0.00000000 0.00000000 -0.03407879 -0.00041389 0.00000000
58 0.41753961 1.29302077 0.00000000 0.00000000 0.51217782
59 0.00000000 0.00000000 0.00041389 -0.03407879 0.00000000
60 3.27178057 2.12661121 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 1.98257462 0.02407858 0.00000000
62 0.00000000 0.00000000 -0.01076827 0.88663432 0.00000000
63 0.27437936 -0.07501088 0.00000000 0.00000000 -0.01578764
64 0.00000000 0.00000000 0.88663432 0.01076827 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001822
66 0.00000000 0.00000000 0.90075148 0.01093972 0.00000000
67 0.00000000 0.00000000 -0.02407858 1.98257462 0.00000000
68 0.27437936 -0.07501088 0.00000000 0.00000000 0.01578764
69 0.00000000 0.00000000 -0.01093972 0.90075148 0.00000000
70 0.32337486 -0.05985961 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.04045758 0.00000000 0.00000000 0.00000000
2 0.00000000 -1.67992759 0.00000000 0.00000000 0.00000000
3 0.00000000 -1.70046027 0.00000000 0.00000000 0.00000000
4 0.00000000 0.42528380 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.35090405 -0.53429875 0.00000000
6 0.00000000 0.00000000 -0.53429875 -0.35090405 0.00000000
7 0.00000000 0.52288020 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.20540734 -0.31276038 0.00000000
9 0.00000000 0.00000000 -0.31276038 -0.20540734 0.00000000
10 0.00000000 -1.74375513 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 1.63660582 -2.49195310 0.00000000
12 0.00000000 0.00000000 -2.49195310 -1.63660582 0.00000000
13 0.00000000 2.21363641 0.00000000 0.00000000 0.00000000
14 0.00007860 0.07027216 0.00000000 0.00000000 0.00015565
15 -0.09080776 0.00000000 0.00000000 0.00000000 0.03671503
16 0.00000000 0.00000000 0.10403583 -0.15840858 0.00000000
17 -0.00007860 0.07027216 0.00000000 0.00000000 -0.00015565
18 0.00000000 0.00000000 -0.15840858 -0.10403583 0.00000000
19 0.00000000 0.15748798 0.00000000 0.00000000 0.00000000
20 -0.00051193 0.14335037 0.00000000 0.00000000 -0.00679879
21 0.59141195 0.00000000 0.00000000 0.00000000 -1.60370237
22 0.00000000 0.00000000 1.29922465 -1.97824476 0.00000000
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25 0.00000000 0.00000000 23.52295432 1.11760220 3.89270106
26 -0.04531068 0.21019277 0.00000000 0.00000000 0.00000000
27 0.09400106 0.02026355 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -15.17610905 -0.18985644 -0.83594110
29 -0.02026355 0.09400106 0.00000000 0.00000000 0.00000000
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31 -0.41856350 1.94168415 0.00000000 0.00000000 0.00000000
32 0.21019277 0.04531068 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -15.17610905 -0.18985644 -0.83594110
34 1.94168415 0.41856350 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -31.54238667 -1.94320171 -0.47965533
36 0.00000000 0.00000000 -7.80593115 59.89603784 -68.93206776
37 0.00000000 0.00000000 -96.05146612 -25.34025769 22.83436968
38 0.00000000 0.00000000 -2.23209301 -32.76694565 37.33951455
39 0.00000000 0.00000000 0.34780021 -17.37541222 19.11723760
40 0.49056754 -2.27570540 0.00000000 0.00000000 0.00000000
41 -2.27570540 -0.49056754 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -21.53892862 0.28406874 1.86656025
43 0.73862989 -3.42644768 0.00000000 0.00000000 0.00000000
44 -3.42644768 -0.73862989 0.00000000 0.00000000 0.00000000
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46 0.22040768 -1.02245443 0.00000000 0.00000000 0.00000000
47 -1.02245443 -0.22040768 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 6.01379980 0.91347178 0.73755787
49 0.00000000 0.00000000 0.44911789 3.46891344 -3.10124286
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.65033119 3.01683677 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.44911789 3.46891344 -3.10124286
53 3.01683677 0.65033119 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -1.80677975 2.17017208 -5.31437643
55 0.00000000 0.00000000 -9.19169688 2.59564735 -3.02377781
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.45487267 2.11011963 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -9.19169688 2.59564735 -3.02377781
59 2.11011963 0.45487267 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -23.52295433 1.11760220 -3.89270106
61 0.04531068 -0.21019277 0.00000000 0.00000000 0.00000000
62 -0.09400107 -0.02026355 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
64 0.02026355 -0.09400107 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.41856350 -1.94168415 0.00000000 0.00000000 0.00000000
67 -0.21019277 -0.04531068 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
69 -1.94168415 -0.41856350 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -31.54238667 1.94320170 -0.47965532
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.98239182 -0.28710615 -0.03433159 0.00000000 0.00000000
2 -0.05522901 -0.10290644 0.04583722 0.00000000 0.00000000
3 -0.24434358 2.71034748 -1.41541093 0.00000000 0.00000000
4 -0.22165710 -4.01464649 1.09316373 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.45300813 -0.05119079
6 0.00000000 0.00000000 0.00000000 0.05119079 0.45300813
7 0.00949230 0.02716857 0.05930824 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.62413170 0.18353001
9 0.00000000 0.00000000 0.00000000 -0.18353001 -1.62413170
10 0.00257564 0.02567253 -0.21529452 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.80293360 -0.09073304
12 0.00000000 0.00000000 0.00000000 0.09073304 0.80293360
13 0.01200153 0.40264050 0.15345362 0.00000000 0.00000000
14 0.00096044 -0.01487094 0.01729724 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00151345 0.00017102
17 0.00096044 -0.01487094 0.01729724 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00017102 -0.00151345
19 0.00351533 0.00805256 0.04241989 0.00000000 0.00000000
20 0.00164511 -0.14575034 0.18181682 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00949071 -0.00107247
23 0.00164511 -0.14575034 0.18181682 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00107247 0.00949071
25 -0.00166149 -0.11782088 0.27729366 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.66560641 -0.07521480
27 0.00000000 0.00000000 0.00000000 0.03363708 0.29766824
28 0.00113758 -0.00998269 0.04073334 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.29766824 -0.03363708
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.29964583 -0.03386055
32 0.00000000 0.00000000 0.00000000 0.07521480 0.66560641
33 0.00113758 -0.00998269 0.04073334 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.03386055 0.29964583
35 0.00265272 0.00587043 0.14153268 0.00000000 0.00000000
36 0.98239155 0.28710633 -0.03433161 0.00000000 0.00000000
37 -0.05522908 0.10290642 0.04583720 0.00000000 0.00000000
38 -0.24434382 -2.71034794 -1.41540967 0.00000000 0.00000000
39 -0.22165721 4.01464680 1.09316214 0.00000000 0.00000000
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42 -0.00949231 0.02716854 -0.05930825 0.00000000 0.00000000
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45 -0.00257565 0.02567260 0.21529451 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.80293337 -0.09073301
47 0.00000000 0.00000000 0.00000000 0.09073301 0.80293337
48 -0.01200152 0.40264040 -0.15345380 0.00000000 0.00000000
49 0.00096044 0.01487095 0.01729723 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00151345 -0.00017102
52 0.00096044 0.01487095 0.01729723 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00017102 0.00151345
54 0.00351533 -0.00805255 0.04241989 0.00000000 0.00000000
55 0.00164511 0.14575039 0.18181676 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00949068 0.00107247
58 0.00164511 0.14575039 0.18181676 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00107247 -0.00949068
60 -0.00166149 0.11782097 0.27729361 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.66560637 -0.07521480
62 0.00000000 0.00000000 0.00000000 0.03363708 0.29766822
63 -0.00113758 -0.00998270 -0.04073334 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.29766822 -0.03363708
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.29964580 -0.03386055
67 0.00000000 0.00000000 0.00000000 0.07521480 0.66560637
68 -0.00113758 -0.00998270 -0.04073334 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.03386055 0.29964580
70 -0.00265272 0.00587038 -0.14153268 0.00000000 0.00000000
6 7 8 9 10
1 0.00595785 0.29925765 0.00000000 0.00000000 1.76799835
2 0.12702833 -0.43025183 0.00000000 0.00000000 0.59847005
3 9.24690654 -1.46300917 0.00000000 0.00000000 -3.97226339
4 -4.04594110 0.48579536 0.00000000 0.00000000 0.23567357
5 0.00000000 0.00000000 0.49252220 0.08433299 0.00000000
6 0.00000000 0.00000000 0.08433299 -0.49252220 0.00000000
7 0.00173753 0.38811544 0.00000000 0.00000000 0.01673458
8 0.00000000 0.00000000 -1.13896168 -0.19502073 0.00000000
9 0.00000000 0.00000000 -0.19502073 1.13896168 0.00000000
10 0.46001747 -1.32604456 0.00000000 0.00000000 0.01831285
11 0.00000000 0.00000000 2.89085284 0.49499141 0.00000000
12 0.00000000 0.00000000 0.49499141 -2.89085284 0.00000000
13 1.31653984 2.23222943 0.00000000 0.00000000 -0.73560462
14 -0.04232510 0.02026481 0.00000000 0.00000000 0.04278458
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17 -0.04232510 0.02026481 0.00000000 0.00000000 0.04278458
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19 0.03339343 0.04419169 0.00000000 0.00000000 0.13059949
20 -0.39866493 0.02487814 0.00000000 0.00000000 0.71244781
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23 -0.39866493 0.02487814 0.00000000 0.00000000 0.71244781
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25 -0.23627306 0.62069072 0.00000000 0.00000000 0.73153428
26 0.00000000 0.00000000 0.65174049 0.11159542 0.00000000
27 0.00000000 0.00000000 0.04990699 -0.29146721 0.00000000
28 -0.07249581 0.24360401 0.00000000 0.00000000 0.00745437
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.38504660 0.06593029 0.00000000
32 0.00000000 0.00000000 0.11159542 -0.65174049 0.00000000
33 -0.07249581 0.24360401 0.00000000 0.00000000 0.00745437
34 0.00000000 0.00000000 0.06593029 -0.38504660 0.00000000
35 -0.07424000 0.67493773 0.00000000 0.00000000 0.13500843
36 -0.00595797 0.29925762 0.00000000 0.00000000 1.76799811
37 -0.12702823 -0.43025221 0.00000000 0.00000000 0.59847336
38 -9.24690682 -1.46301156 0.00000000 0.00000000 -3.97224695
39 4.04594124 0.48579560 0.00000000 0.00000000 0.23567267
40 0.00000000 0.00000000 -0.49252227 -0.08433300 0.00000000
41 0.00000000 0.00000000 -0.08433300 0.49252227 0.00000000
42 0.00173754 -0.38811544 0.00000000 0.00000000 -0.01673456
43 0.00000000 0.00000000 1.13896193 0.19502078 0.00000000
44 0.00000000 0.00000000 0.19502078 -1.13896193 0.00000000
45 0.46001746 1.32604475 0.00000000 0.00000000 -0.01831454
46 0.00000000 0.00000000 -2.89085294 -0.49499142 0.00000000
47 0.00000000 0.00000000 -0.49499142 2.89085294 0.00000000
48 1.31654002 -2.23222879 0.00000000 0.00000000 0.73559989
49 0.04232510 0.02026482 0.00000000 0.00000000 0.04278455
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.04470838 0.00765527 0.00000000
52 0.04232510 0.02026482 0.00000000 0.00000000 0.04278455
53 0.00000000 0.00000000 0.00765527 -0.04470838 0.00000000
54 -0.03339342 0.04419168 0.00000000 0.00000000 0.13059956
55 0.39866499 0.02487815 0.00000000 0.00000000 0.71244779
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.55007520 0.09418760 0.00000000
58 0.39866499 0.02487815 0.00000000 0.00000000 0.71244779
59 0.00000000 0.00000000 0.09418760 -0.55007520 0.00000000
60 0.23627311 0.62069066 0.00000000 0.00000000 0.73153495
61 0.00000000 0.00000000 -0.65174059 -0.11159544 0.00000000
62 0.00000000 0.00000000 -0.04990700 0.29146725 0.00000000
63 -0.07249580 -0.24360402 0.00000000 0.00000000 -0.00745428
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68 -0.07249580 -0.24360402 0.00000000 0.00000000 -0.00745428
69 0.00000000 0.00000000 -0.06593030 0.38504665 0.00000000
70 -0.07423999 -0.67493774 0.00000000 0.00000000 -0.13500833
11 12 13 14 15
1 -0.22962980 -1.63261989 0.00000000 0.00000000 0.00000000
2 14.68506390 -6.45650176 0.00000000 0.00000000 0.00000000
3 61.10267323 -5.94564586 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 5.02251144 -0.03663797 0.00000000
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13 18.88952661 -4.36721174 0.00000000 0.00000000 0.00000000
14 -0.10790960 -0.05992172 0.00000000 0.00000000 -0.07864175
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20 0.41753961 -1.29302077 0.00000000 0.00000000 0.51217732
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25 3.27178057 -2.12661121 0.00000000 0.00000000 0.00000000
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28 -0.27437936 -0.07501088 0.00000000 0.00000000 -0.01578762
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33 -0.27437936 -0.07501088 0.00000000 0.00000000 0.01578762
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37 -14.68506370 6.45650181 0.00000000 0.00000000 0.00000000
38 -61.10267424 5.94564540 0.00000000 0.00000000 0.00000000
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45 6.80157062 -1.69068803 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.90814471 0.00662469 0.00000000
47 0.00000000 0.00000000 -0.00662469 -0.90814471 0.00000000
48 18.88952692 -4.36721162 0.00000000 0.00000000 0.00000000
49 0.10790961 0.05992172 0.00000000 0.00000000 -0.07864175
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015628
51 0.00000000 0.00000000 -0.00858664 0.00006264 0.00000000
52 0.10790961 0.05992172 0.00000000 0.00000000 0.07864175
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54 -0.25641029 0.00527130 0.00000000 0.00000000 0.00000000
55 -0.41753941 1.29302087 0.00000000 0.00000000 0.51217727
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60 -3.27178042 2.12661129 0.00000000 0.00000000 0.00000000
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63 -0.27437935 -0.07501087 0.00000000 0.00000000 0.01578763
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16 17 18 19 20
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45 0.00000000 0.00000000 114.41275525 -0.76197204 4.90045125
46 -0.19698226 1.02722471 0.00000000 0.00000000 0.00000000
47 1.02722471 0.19698226 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 6.01379980 0.91347178 0.73755786
49 0.00000000 0.00000000 0.44911789 3.46891343 -3.10124287
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.58121254 -3.03091187 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.44911789 3.46891343 -3.10124287
53 -3.03091187 -0.58121254 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -1.80677975 2.17017207 -5.31437644
55 0.00000000 0.00000000 -9.19169688 2.59564734 -3.02377782
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.40652779 -2.11996442 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -9.19169688 2.59564734 -3.02377782
59 -2.11996442 -0.40652779 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -23.52295432 1.11760220 -3.89270106
61 -0.04049496 0.21117343 0.00000000 0.00000000 0.00000000
62 0.09443963 0.01810990 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
64 -0.01810990 0.09443963 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.37407764 1.95074311 0.00000000 0.00000000 0.00000000
67 0.21117343 0.04049496 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
69 1.95074311 0.37407764 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -31.54238667 1.94320171 -0.47965533
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.66159053
2 0.16156186
3 0.19889494
4 0.47470021
5 0.47470021
6 0.55179984
7 0.77805941
8 0.78901032
9 0.78901032
10 1.00915462
11 1.06505548
12 1.47280902
13 1.71025405
14 1.71025405
15 1.98610899
16 1.98610899
17 2.13585952
18 2.22165292
19 2.22165292
20 2.57348682
21 2.57348682
22 2.62630611
23 2.62630611
24 2.75228365
25 2.86208352
26 3.26896716
27 3.60254484
28 3.65751560
29 3.65751560
30 4.19387434
31 4.19387434
32 4.85943953
33 5.45007162
34 5.45007162
35 5.46594876
36 5.74630255
37 5.74630255
38 6.76950190
39 6.76950190
40 7.04470565
41 7.04470565
42 7.04540452
43 7.04540452
44 7.12610315
45 7.30678497
46 7.38939739
47 7.38939739
48 7.43272914
49 7.43272914
50 7.90849159
51 7.90849159
52 8.88948439
53 9.06034260
54 9.06034260
55 9.24039045
56 9.54767276
57 10.06653990
58 10.06653990
59 10.33616763
60 10.33616763
61 10.82279142
62 10.82279142
63 11.02255578
64 13.72993057
65 13.73788887
66 14.76680274
67 14.76680274
68 18.07353771
69 27.28774682
70 32.95735320
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.66159053
2 0.16156186
3 0.19889494
4 0.47470021
5 0.47470021
6 0.55179984
7 0.77805941
8 0.78901032
9 0.78901032
10 1.00915462
11 1.06505548
12 1.47280902
13 1.71025405
14 1.71025405
15 1.98610899
16 1.98610899
17 2.13585952
18 2.22165292
19 2.22165292
20 2.57348682
21 2.57348682
22 2.62630611
23 2.62630611
24 2.75228365
25 2.86208352
26 3.26896716
27 3.60254484
28 3.65751560
29 3.65751560
30 4.19387434
31 4.19387434
32 4.85943953
33 5.45007162
34 5.45007162
35 5.46594876
36 5.74630255
37 5.74630255
38 6.76950190
39 6.76950190
40 7.04470565
41 7.04470565
42 7.04540452
43 7.04540452
44 7.12610315
45 7.30678497
46 7.38939739
47 7.38939739
48 7.43272914
49 7.43272914
50 7.90849159
51 7.90849159
52 8.88948439
53 9.06034260
54 9.06034260
55 9.24039045
56 9.54767276
57 10.06653990
58 10.06653990
59 10.33616763
60 10.33616763
61 10.82279142
62 10.82279142
63 11.02255578
64 13.72993057
65 13.73788887
66 14.76680274
67 14.76680274
68 18.07353771
69 27.28774682
70 32.95735320
Total CPU time for UHF = 2.283 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.941 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 | 0.823152 | 22.399117 |
| 2 | 0.848822 | 23.097627 |
| 3 | 0.860485 | 23.415002 |
| 4 | 0.910529 | 24.776768 |
| 5 | 1.136291 | 30.920046 |
| 6 | 1.136291 | 30.920046 |
| 7 | 1.213390 | 33.018034 |
| 8 | 1.227569 | 33.403859 |
| 9 | 1.227569 | 33.403859 |
| 10 | 1.324829 | 36.050441 |
| 11 | 1.439650 | 39.174870 |
| 12 | 1.450601 | 39.472859 |
| 13 | 1.450601 | 39.472859 |
| 14 | 1.474749 | 40.129959 |
| 15 | 1.474749 | 40.129959 |
| 16 | 1.480816 | 40.295053 |
| 17 | 1.670745 | 45.463291 |
| 18 | 1.726646 | 46.984431 |
| 19 | 1.739733 | 47.340533 |
| 20 | 1.783083 | 48.520153 |
-------------------------------------------------------------
*** 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| -18.002795 -18.002795| -0.242434 -0.242434| 0.954786 0.954786| -18.234268 -18.234268|
| 2| 4.396322 4.396322| -0.178173 -0.178173| 0.995195 0.995195| 4.219006 4.219006|
| 3| 5.412207 5.412207| -0.181914 -0.181914| 0.995066 0.995066| 5.231190 5.231190|
| 4| 12.917251 12.917251| -0.500505 -0.500505| 0.988591 0.988591| 12.422456 12.422456|
| 5| 12.917251 12.917251| -0.500505 -0.500505| 0.988591 0.988591| 12.422456 12.422456|
| 6| 15.015239 15.015239| -0.609466 -0.609466| 0.983977 0.983977| 14.415538 14.415538|
| 7| 21.172075 21.172075| -0.608703 -0.608703| 0.972355 0.972355| 20.580200 20.580200|
| 8| 21.470064 21.470064| -0.483911 -0.483911| 0.984513 0.984513| 20.993648 20.993648|
| 9| 21.470064 21.470064| -0.483911 -0.483911| 0.984513 0.984513| 20.993648 20.993648|
| 10| 27.460496 27.460496| -1.052375 -1.052375| 0.807156 0.807156| 26.611065 26.611065|
| 11| 28.981636 28.981636| -0.346598 -0.346598| 0.742605 0.742605| 28.724250 28.724250|
| 12| 40.077175 40.077175| 2.417083 2.417083| 0.067101 0.067101| 40.239363 40.239363|
| 13| 46.538383 46.538383| -1.070423 -1.070423| 0.934728 0.934728| 45.537829 45.537829|
| 14| 46.538383 46.538383| -1.070423 -1.070423| 0.934728 0.934728| 45.537829 45.537829|
| 15| 54.044778 54.044778| -0.541291 -0.541291| 0.891775 0.891775| 53.562069 53.562069|
| 16| 54.044778 54.044778| -0.541291 -0.541291| 0.891775 0.891775| 53.562069 53.562069|
| 17| 58.119698 58.119698| -1.017097 -1.017097| 0.856317 0.856317| 57.248741 57.248741|
| 18| 60.454255 60.454255| -1.117361 -1.117361| 0.412575 0.412575| 59.993260 59.993260|
| 19| 60.454255 60.454255| -1.117361 -1.117361| 0.412575 0.412575| 59.993260 59.993260|
| 20| 70.028143 70.028143| -0.872609 -0.872609| 0.941707 0.941707| 69.206402 69.206402|
| 21| 70.028143 70.028143| -0.872609 -0.872609| 0.941707 0.941707| 69.206402 69.206402|
| 22| 71.465429 71.465429| -0.509775 -0.509775| 0.325904 0.325904| 71.299292 71.299292|
| 23| 71.465429 71.465429| -0.509775 -0.509775| 0.325904 0.325904| 71.299292 71.299292|
| 24| 74.893453 74.893453| -1.108741 -1.108741| 0.910939 0.910939| 73.883458 73.883458|
| 25| 77.881259 77.881259| -3.374910 -3.374910| 0.275776 0.275776| 76.950539 76.950539|
| 26| 88.953127 88.953127| 4.298984 4.298984| 0.024004 0.024004| 89.056318 89.056318|
| 27| 98.030238 98.030238| -1.504031 -1.504031| 0.103465 0.103465| 97.874624 97.874624|
| 28| 99.526069 99.526069| -2.679748 -2.679748| 0.269827 0.269827| 98.803000 98.803000|
| 29| 99.526069 99.526069| -2.679748 -2.679748| 0.269827 0.269827| 98.803000 98.803000|
| 30| 114.121134 114.121134| -0.709944 -0.709944| 0.702004 0.702004| 113.622750 113.622750|
| 31| 114.121134 114.121134| -0.709944 -0.709944| 0.702004 0.702004| 113.622750 113.622750|
| 32| 132.232085 132.232085| -0.690244 -0.690244| 0.824995 0.824995| 131.662637 131.662637|
| 33| 148.304003 148.304003| 0.138994 0.138994| 0.074756 0.074756| 148.314393 148.314393|
| 34| 148.304003 148.304003| 0.138994 0.138994| 0.074756 0.074756| 148.314393 148.314393|
| 35| 148.736042 148.736042| -1.111728 -1.111728| 0.812989 0.812989| 147.832219 147.832219|
| 36| 156.364857 156.364857| -0.452020 -0.452020| 0.923125 0.923125| 155.947585 155.947585|
| 37| 156.364857 156.364857| -0.452020 -0.452020| 0.923125 0.923125| 155.947585 155.947585|
| 38| 184.207529 184.207529| 1.325853 1.325853| 0.393310 0.393310| 184.729000 184.729000|
| 39| 184.207529 184.207529| 1.325853 1.325853| 0.393310 0.393310| 184.729000 184.729000|
| 40| 191.696205 191.696205| -1.419935 -1.419935| 0.744260 0.744260| 190.639405 190.639405|
| 41| 191.696205 191.696205| -1.419935 -1.419935| 0.744260 0.744260| 190.639405 190.639405|
| 42| 191.715222 191.715222| -8.060464 -8.060464| 0.081702 0.081702| 191.056666 191.056666|
| 43| 191.715222 191.715222| -8.060464 -8.060464| 0.081702 0.081702| 191.056666 191.056666|
| 44| 193.911144 193.911144| -1.607330 -1.607330| 0.124357 0.124357| 193.711260 193.711260|
| 45| 198.827746 198.827746| -6.587082 -6.587082| 0.080249 0.080249| 198.299137 198.299137|
| 46| 201.075745 201.075745| -1.434798 -1.434798| 0.900041 0.900041| 199.784367 199.784367|
| 47| 201.075745 201.075745| -1.434798 -1.434798| 0.900041 0.900041| 199.784367 199.784367|
| 48| 202.254862 202.254862| -0.226624 -0.226624| 0.503336 0.503336| 202.140794 202.140794|
| 49| 202.254862 202.254862| -0.226624 -0.226624| 0.503336 0.503336| 202.140794 202.140794|
| 50| 215.201018 215.201018| 0.080066 0.080066| 0.110205 0.110205| 215.209841 215.209841|
| 51| 215.201018 215.201018| 0.080066 0.080066| 0.110205 0.110205| 215.209841 215.209841|
| 52| 241.895191 241.895191| -1.727224 -1.727224| 0.488648 0.488648| 241.051186 241.051186|
| 53| 246.544480 246.544480| -2.409305 -2.409305| 0.824694 0.824694| 244.557540 244.557540|
| 54| 246.544480 246.544480| -2.409305 -2.409305| 0.824694 0.824694| 244.557540 244.557540|
| 55| 251.443832 251.443832| -0.370870 -0.370870| 0.757638 0.757638| 251.162846 251.162846|
| 56| 259.805409 259.805409| 1.929178 1.929178| 0.381557 0.381557| 260.541500 260.541500|
| 57| 273.924503 273.924503| -1.494916 -1.494916| 0.603942 0.603942| 273.021660 273.021660|
| 58| 273.924503 273.924503| -1.494916 -1.494916| 0.603942 0.603942| 273.021660 273.021660|
| 59| 281.261447 281.261447| -0.369381 -0.369381| 0.322252 0.322252| 281.142413 281.142413|
| 60| 281.261447 281.261447| -0.369381 -0.369381| 0.322252 0.322252| 281.142413 281.142413|
| 61| 294.503155 294.503155| -8.275258 -8.275258| 0.024760 0.024760| 294.298258 294.298258|
| 62| 294.503155 294.503155| -8.275258 -8.275258| 0.024760 0.024760| 294.298258 294.298258|
| 63| 299.939020 299.939020| -1.633174 -1.633174| 0.371255 0.371255| 299.332697 299.332697|
| 64| 373.610441 373.610441| -1.167856 -1.167856| 0.740385 0.740385| 372.745777 372.745777|
| 65| 373.826997 373.826997| -0.419584 -0.419584| 0.851292 0.851292| 373.469809 373.469809|
| 66| 401.825170 401.825170| -1.738982 -1.738982| 0.841123 0.841123| 400.362472 400.362472|
| 67| 401.825170 401.825170| -1.738982 -1.738982| 0.841123 0.841123| 400.362472 400.362472|
| 68| 491.806011 491.806011| -0.155612 -0.155612| 0.408546 0.408546| 491.742437 491.742437|
| 69| 742.537412 742.537412| -2.498909 -2.498909| 0.940516 0.940516| 740.187150 740.187150|
| 70| 896.815260 896.815260| -2.133296 -2.133296| 0.909568 0.909568| 894.874882 894.874882|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -18.234268 eV
UG0W0 LUMO energy: 4.219006 eV
UG0W0 HOMO-LUMO gap : 22.453274 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.154483 au
RPA@UG0W0 correlation energy: -0.058060 au
GM@UG0W0 total energy : -1.205463 au
GM@UG0W0 correlation energy: -0.109039 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.499272 | 13.585871 |
| 2 | 0.556236 | 15.135966 |
| 3 | 0.572981 | 15.591600 |
| 4 | 0.636215 | 17.312285 |
| 5 | 0.687468 | 18.706960 |
| 6 | 0.687468 | 18.706960 |
| 7 | 0.802417 | 21.834884 |
| 8 | 0.802417 | 21.834884 |
| 9 | 0.809964 | 22.040237 |
| 10 | 0.926919 | 25.222758 |
| 11 | 1.052733 | 28.646325 |
| 12 | 1.069517 | 29.103041 |
| 13 | 1.069517 | 29.103041 |
| 14 | 1.097390 | 29.861509 |
| 15 | 1.097390 | 29.861509 |
| 16 | 1.097731 | 29.870784 |
| 17 | 1.223619 | 33.296378 |
| 18 | 1.341914 | 36.515328 |
| 19 | 1.392813 | 37.900363 |
| 20 | 1.408022 | 38.314237 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.000001 0.000000 0.000000
3 -0.000000 -0.000000 0.971034 0.942906 0.360178
4 0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 -1.076896 -0.162489 0.000000 1.186108 0.634502
8 -0.162489 1.076896 -0.000000 1.186108 0.634502
9 -0.000000 -0.000000 0.000000 0.000000 0.000000
10 0.000000 0.000000 0.732250 0.536190 0.331337
11 0.000000 0.000000 -0.000000 0.000000 0.000000
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 -0.000000 0.000000 0.000000 0.000000
15 -0.000000 -0.000000 0.000000 0.000000 0.000000
16 -0.000000 0.000000 0.000000 0.000000 0.000000
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
18 -0.000000 -0.000000 -0.000000 0.000000 0.000000
19 0.000000 0.000000 0.000000 0.000000 0.000000
20 0.000000 -0.000000 -0.110458 0.012201 0.011453
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 13.585871 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.659084
1A -> 6A = 0.252222
1B -> 2B = 0.659084
1B -> 6B = -0.252222
-------------------------------------------------------------
Excitation n. 2: 15.135966 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.697731
1B -> 3B = 0.697731
-------------------------------------------------------------
Excitation n. 3: 15.591600 eV f = 0.3602 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.703209
1B -> 2B = 0.703209
-------------------------------------------------------------
Excitation n. 4: 17.312285 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706929
1B -> 3B = -0.706929
-------------------------------------------------------------
Excitation n. 5: 18.706960 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = 0.703338
1B -> 4B = 0.703619
-------------------------------------------------------------
Excitation n. 6: 18.706960 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.703338
1B -> 5B = -0.703619
-------------------------------------------------------------
Excitation n. 7: 21.834884 eV f = 0.6345 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.702209
1B -> 4B = -0.706570
-------------------------------------------------------------
Excitation n. 8: 21.834884 eV f = 0.6345 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.702209
1B -> 5B = 0.706570
-------------------------------------------------------------
Excitation n. 9: 22.040237 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.256081
1A -> 6A = -0.651043
1B -> 2B = 0.256081
1B -> 6B = 0.651043
-------------------------------------------------------------
Excitation n. 10: 25.222758 eV f = 0.3313 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = -0.703295
1B -> 6B = -0.703295
-------------------------------------------------------------
Excitation n. 11: 28.646325 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.702080
1B -> 7B = -0.702080
-------------------------------------------------------------
Excitation n. 12: 29.103041 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.690493
1A -> 9A = -0.147196
1B -> 8B = 0.671522
1B -> 9B = 0.217955
-------------------------------------------------------------
Excitation n. 13: 29.103041 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.147196
1A -> 9A = -0.690493
1B -> 8B = 0.217955
1B -> 9B = -0.671522
-------------------------------------------------------------
Excitation n. 14: 29.861509 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.689934
1A -> 9A = -0.153088
1B -> 8B = -0.673987
1B -> 9B = -0.212573
-------------------------------------------------------------
Excitation n. 15: 29.861509 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.153088
1A -> 9A = 0.689934
1B -> 8B = 0.212573
1B -> 9B = -0.673987
-------------------------------------------------------------
Excitation n. 16: 29.870784 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.698427
1A -> 10A = -0.108272
1B -> 7B = -0.698427
1B -> 10B = 0.108272
-------------------------------------------------------------
Excitation n. 17: 33.296378 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.699209
1B -> 10B = 0.699209
-------------------------------------------------------------
Excitation n. 18: 36.515328 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.108491
1A -> 10A = -0.698611
1B -> 7B = 0.108491
1B -> 10B = 0.698611
-------------------------------------------------------------
Excitation n. 19: 37.900363 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.703068
1B -> 11B = 0.703068
-------------------------------------------------------------
Excitation n. 20: 38.314237 eV f = 0.0115 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.706794
1B -> 11B = -0.706794
Thomas-Reiche-Kuhn sum rule = 1.971972
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.0964235452
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Total CPU time for G0W0 = 0.517 seconds
Total CPU time for QuAcK = 20.036 seconds