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sfBSE/output/H2/SF-BSE/h2_sf_bse_53.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.108625 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.8581509889
------------------
Nuclear repulsion energy = 0.1707023260
------------------
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 = 0.917 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9911037351 | -0.6242139935 | 1.000000 |
| 2 | -0.9984551748 | -0.6261354235 | 0.016428 |
| 3 | -0.9993072098 | -0.6263624835 | 0.006692 |
| 4 | -0.9994240126 | -0.6264247154 | 0.002683 |
| 5 | -0.9994411001 | -0.6264489902 | 0.001067 |
| 6 | -0.9994436628 | -0.6264588873 | 0.000423 |
| 7 | -0.9994440516 | -0.6264628860 | 0.000167 |
| 8 | -0.9994441110 | -0.6264644850 | 0.000066 |
| 9 | -0.9994441201 | -0.6264651202 | 0.000026 |
| 10 | -0.9994441215 | -0.6264653717 | 0.000010 |
| 11 | -0.9994441217 | -0.6264654710 | 0.000004 |
| 12 | -0.9994441217 | -0.6264655102 | 0.000002 |
| 13 | -0.9994441217 | -0.6264655256 | 0.000001 |
| 14 | -0.9994441217 | -0.6264655317 | 0.000000 |
| 15 | -0.9994441218 | -0.6264655341 | 0.000000 |
| 16 | -0.9994441218 | -0.6264655351 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3401463823 au
One-electron a energy: -1.3401463823 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0035667961 au
Kinetic a energy: 1.0035667961 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3437131783 au
Potential a energy: -2.3437131783 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1699999345 au
Two-electron aa energy: 0.1699999345 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7964654696 au
Hartree aa energy: 0.7964654696 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6264655351 au
Exchange a energy: -0.6264655351 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1701464478 au
Nuclear repulsion: 0.1707023260 au
UHF energy: -0.9994441218 au
-------------------------------------------------
UHF HOMO a energy: -13.311798 eV
UHF LUMO a energy: 6.403027 eV
UHF HOMOa-LUMOa gap: 19.714826 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.772118 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 -0.70249921 0.72828940 0.00927437 -0.07963797 0.14424931
2 0.00374938 -0.00313984 0.15281145 -0.18681382 0.06043456
3 0.00555152 -0.00456163 -1.72782403 1.93456755 -0.56952532
4 0.00701258 0.00345029 1.26005705 -1.62412388 0.27184506
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00049974 -0.00027047 0.00516808 0.03301432 -0.53684706
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00130726 0.00042598 -0.01425961 -0.11358286 1.94314530
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00167009 -0.00160617 0.03276644 0.08754233 -1.04371154
14 -0.00051630 0.00049017 0.01604206 -0.01753919 0.00418658
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00051630 0.00049017 0.01604206 -0.01753919 0.00418658
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00045730 0.00053250 0.01771397 -0.01548682 0.00978326
20 -0.00038160 0.00084489 0.18781477 -0.19757648 0.08026952
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00038160 0.00084489 0.18781477 -0.19757648 0.08026952
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00080396 0.00047165 0.18207767 -0.20450121 0.05542924
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00025893 -0.00010253 0.00315412 0.02143451 -0.34936059
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 -0.00025893 -0.00010253 0.00315412 0.02143451 -0.34936059
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00066234 -0.00030406 0.00618815 0.04680177 -0.78352161
36 -0.70249880 -0.72828987 0.00927441 0.07963797 0.14424929
37 0.00374937 0.00313983 0.15281138 0.18681387 0.06043462
38 0.00555153 0.00456160 -1.72782342 -1.93456803 -0.56952587
39 0.00701263 -0.00345021 1.26005653 1.62412424 0.27184547
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00049972 -0.00027051 -0.00516810 0.03301422 0.53684700
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00130720 0.00042610 0.01425969 -0.11358247 -1.94314509
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00167002 -0.00160627 -0.03276649 0.08754212 1.04371139
49 -0.00051630 -0.00049017 0.01604205 0.01753920 0.00418659
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00051630 -0.00049017 0.01604205 0.01753920 0.00418659
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00045730 -0.00053250 0.01771397 0.01548683 0.00978326
55 -0.00038160 -0.00084489 0.18781471 0.19757653 0.08026958
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00038160 -0.00084489 0.18781471 0.19757653 0.08026958
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00080396 -0.00047165 0.18207760 0.20450126 0.05542930
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00025892 -0.00010256 -0.00315414 0.02143444 0.34936055
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 0.00025892 -0.00010256 -0.00315414 0.02143444 0.34936055
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00066232 -0.00030411 -0.00618818 0.04680161 0.78352152
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04089959
2 0.00000000 0.00000000 0.00000000 0.00000000 0.06957843
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.62048298
4 0.00000000 0.00000000 0.00000000 0.00000000 0.55996068
5 -0.20817735 -0.48869101 0.39922465 0.30422797 0.00000000
6 0.48869101 -0.20817735 0.30422797 -0.39922465 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.44745195
8 0.75186127 1.76497511 -1.44031102 -1.09758476 0.00000000
9 -1.76497511 0.75186127 -1.09758476 1.44031102 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.60790632
11 -0.41649213 -0.97770462 0.83872167 0.63914537 0.00000000
12 0.97770462 -0.41649213 0.63914537 -0.83872167 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.07455107
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00187253
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00032212 0.00075617 0.00063832 0.00048643 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00187253
18 -0.00075617 0.00032212 0.00048643 -0.00063832 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00913321
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07440286
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00140420 -0.00329633 -0.00277677 -0.00211603 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.07440286
24 0.00329633 -0.00140420 -0.00211603 0.00277677 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03981250
26 -0.30334915 -0.71210437 0.58014591 0.44209848 0.00000000
27 0.31846276 -0.13566186 0.19771245 -0.25944914 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28922145
29 -0.13566186 -0.31846276 0.25944914 0.19771245 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.13577796 -0.31873528 0.25921836 0.19753659 0.00000000
32 0.71210437 -0.30334915 0.44209848 -0.58014591 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28922145
34 0.31873528 -0.13577796 0.19753659 -0.25921836 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.64443439
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04089956
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06957839
38 0.00000000 0.00000000 0.00000000 0.00000000 0.62048273
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.55996060
40 -0.20817713 -0.48869049 -0.39922515 -0.30422835 0.00000000
41 0.48869049 -0.20817713 -0.30422835 0.39922515 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44745205
43 0.75186047 1.76497323 1.44031280 1.09758612 0.00000000
44 -1.76497323 0.75186047 1.09758612 -1.44031280 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60790669
46 -0.41649166 -0.97770351 -0.83872265 -0.63914612 0.00000000
47 0.97770351 -0.41649166 -0.63914612 0.83872265 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.07455124
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187252
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00032212 -0.00075617 0.00063832 0.00048643 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187252
53 0.00075617 -0.00032212 0.00048643 -0.00063832 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00913320
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07440282
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00140421 0.00329634 -0.00277676 -0.00211603 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07440282
59 -0.00329634 0.00140421 -0.00211603 0.00277676 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03981247
61 -0.30334883 -0.71210362 -0.58014662 -0.44209902 0.00000000
62 0.31846242 -0.13566172 -0.19771269 0.25944946 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28922151
64 -0.13566172 -0.31846242 -0.25944946 -0.19771269 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.13577781 -0.31873495 -0.25921869 -0.19753683 0.00000000
67 0.71210362 -0.30334883 -0.44209902 0.58014662 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28922151
69 0.31873495 -0.13577781 -0.19753683 0.25921869 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64443454
11 12 13 14 15
1 2.11307052 -2.01073723 -0.05697926 0.00000000 0.00000000
2 0.90883675 -0.96258778 -0.08481104 0.00000000 0.00000000
3 -4.88420001 4.82121855 0.16199309 0.00000000 0.00000000
4 0.44631597 -0.66144864 0.01836675 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.41743008 1.53127846
6 0.00000000 0.00000000 0.00000000 1.53127846 0.41743008
7 -0.09073315 -0.05585807 -1.48590226 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.58358735 -5.80914825
9 0.00000000 0.00000000 0.00000000 -5.80914825 -1.58358735
10 0.34048162 0.20642288 5.63832173 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.29737388 1.09087063
12 0.00000000 0.00000000 0.00000000 1.09087063 0.29737388
13 -0.06281330 -0.11147744 -0.99850634 0.00000000 0.00000000
14 0.04388122 -0.04131508 -0.00908627 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00141996 -0.00520889
17 0.04388122 -0.04131508 -0.00908627 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00520889 -0.00141996
19 0.05047377 -0.03849249 0.02175095 0.00000000 0.00000000
20 0.71705412 -0.67529111 0.05258124 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00904551 0.03318206
23 0.71705412 -0.67529111 0.05258124 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.03318206 0.00904551
25 0.68624099 -0.68635967 -0.14242778 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.61733905 2.26461400
27 0.00000000 0.00000000 0.00000000 1.01276617 0.27608242
28 -0.05975794 -0.03550208 -0.98231675 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.27608242 1.01276617
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.27624427 1.01335991
32 0.00000000 0.00000000 0.00000000 2.26461400 0.61733905
33 -0.05975794 -0.03550208 -0.98231675 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.01335991 0.27624427
35 -0.13657200 -0.08153731 -2.20076756 0.00000000 0.00000000
36 2.11306938 2.01073842 -0.05697925 0.00000000 0.00000000
37 0.90883621 0.96258829 -0.08481104 0.00000000 0.00000000
38 -4.88419731 -4.82122133 0.16199300 0.00000000 0.00000000
39 0.44631560 0.66144889 0.01836680 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.41742973 1.53127718
41 0.00000000 0.00000000 0.00000000 1.53127718 0.41742973
42 0.09073317 -0.05585803 1.48590200 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 1.58358603 -5.80914338
44 0.00000000 0.00000000 0.00000000 -5.80914338 -1.58358603
45 -0.34048168 0.20642273 -5.63832072 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.29737362 1.09086967
47 0.00000000 0.00000000 0.00000000 1.09086967 0.29737362
48 0.06281334 -0.11147742 0.99850611 0.00000000 0.00000000
49 0.04388120 0.04131511 -0.00908627 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00141996 0.00520890
52 0.04388120 0.04131511 -0.00908627 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00520890 0.00141996
54 0.05047374 0.03849252 0.02175096 0.00000000 0.00000000
55 0.71705374 0.67529153 0.05258126 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00904551 -0.03318206
58 0.71705374 0.67529153 0.05258126 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.03318206 -0.00904551
60 0.68624060 0.68636006 -0.14242776 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.61733854 2.26461211
62 0.00000000 0.00000000 0.00000000 1.01276532 0.27608219
63 0.05975795 -0.03550206 0.98231657 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.27608219 1.01276532
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.27624404 1.01335906
67 0.00000000 0.00000000 0.00000000 2.26461211 0.61733854
68 0.05975795 -0.03550206 0.98231657 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.01335906 0.27624404
70 0.13657202 -0.08153725 2.20076718 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.03923860 0.00000000 0.00000000
2 0.00000000 0.00000000 0.05581201 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.14374425 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18782634 0.00000000 0.00000000
5 -0.00516742 1.59518322 0.00000000 0.01892097 0.06642159
6 1.59518322 0.00516742 0.00000000 -0.06642159 0.01892097
7 0.00000000 0.00000000 1.43478322 0.00000000 0.00000000
8 0.01964096 -6.06316748 0.00000000 -0.07325955 -0.25717586
9 -6.06316748 -0.01964096 0.00000000 0.25717586 -0.07325955
10 0.00000000 0.00000000 -5.45787116 0.00000000 0.00000000
11 -0.00381074 1.17637579 0.00000000 0.01630662 0.05724399
12 1.17637579 0.00381074 0.00000000 -0.05724399 0.01630662
13 0.00000000 0.00000000 1.15002435 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03160218 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00002141 0.00661001 0.00000000 0.02846984 0.09994269
17 0.00000000 0.00000000 -0.03160218 0.00000000 0.00000000
18 0.00661001 0.00002141 0.00000000 -0.09994269 0.02846984
19 0.00000000 0.00000000 0.05582458 0.00000000 0.00000000
20 0.00000000 0.00000000 0.21070432 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00013998 -0.04321313 0.00000000 -0.20875848 -0.73284158
23 0.00000000 0.00000000 0.21070432 0.00000000 0.00000000
24 -0.04321313 -0.00013998 0.00000000 0.73284158 -0.20875848
25 0.00000000 0.00000000 -0.38938227 0.00000000 0.00000000
26 -0.00763056 2.35555629 0.00000000 0.02754272 0.09668803
27 1.05343680 0.00341249 0.00000000 -0.04324020 0.01231748
28 0.00000000 0.00000000 0.94737198 0.00000000 0.00000000
29 -0.00341249 1.05343680 0.00000000 0.01231748 0.04324020
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00341035 1.05277507 0.00000000 0.01230009 0.04317918
32 2.35555629 0.00763056 0.00000000 -0.09668803 0.02754272
33 0.00000000 0.00000000 0.94737198 0.00000000 0.00000000
34 1.05277507 0.00341035 0.00000000 -0.04317918 0.01230009
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.01895570 -1.62652757 0.00000000 0.00000000 0.00000000
32 -3.63489169 -0.04236136 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.73013571 0.04578224 -0.00273461
34 -1.62652757 -0.01895570 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.88090450 0.11006091 -0.01317054
36 0.00000000 0.00000000 -0.17829498 53.72679820 -54.68099392
37 0.00000000 0.00000000 0.06337382 -26.09675908 26.43385286
38 0.00000000 0.00000000 0.04004036 -31.56667937 32.38698815
39 0.00000000 0.00000000 0.13091298 -15.16715329 15.26996438
40 -0.01159264 0.99472680 0.00000000 0.00000000 0.00000000
41 0.99472680 0.01159264 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.15381922 -0.06464385 -0.00699662
43 0.07575539 -6.50032616 0.00000000 0.00000000 0.00000000
44 -6.50032616 -0.07575539 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 7.05522966 0.23644845 0.02045731
46 -0.00570704 0.48970231 0.00000000 0.00000000 0.00000000
47 0.48970231 0.00570704 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.60856638 -0.02499468 0.02253363
49 0.00000000 0.00000000 0.02414125 3.49659529 -3.52794489
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00005484 0.00470562 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.02414125 3.49659529 -3.52794489
53 0.00470562 0.00005484 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.03367984 3.48450798 -3.53643556
55 0.00000000 0.00000000 -0.02310237 3.21725504 -3.34124490
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00004515 -0.00387430 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.02310237 3.21725504 -3.34124490
59 -0.00387430 -0.00004515 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.02663957 3.23161517 -3.33341304
61 -0.04236153 3.63490611 0.00000000 0.00000000 0.00000000
62 1.62557943 0.01894465 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.73013742 -0.04578224 -0.00273460
64 -0.01894465 1.62557943 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.01895577 1.62653401 0.00000000 0.00000000 0.00000000
67 3.63490611 0.04236153 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.73013742 -0.04578224 -0.00273460
69 1.62653401 0.01895577 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.88090833 -0.11006092 -0.01317052
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49494212 -0.54226877 -0.02952150 -0.01494865 0.15552539
2 0.01075155 -0.01703114 0.25106688 0.27149553 0.05481520
3 -0.52091613 0.57445771 -2.11086270 -2.21472600 -0.49355503
4 0.54900858 -0.70124878 1.17731419 1.51241427 0.20374063
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00455533 0.00438322 -0.02577940 -0.02984733 -0.57878031
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.01782551 -0.01447412 0.09642283 0.10554929 2.11100210
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00360857 0.01027560 -0.02681050 -0.07079401 -1.07624279
14 0.00597833 -0.00646665 0.01798664 0.01860222 0.00345667
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00597833 -0.00646665 0.01798664 0.01860222 0.00345667
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00660795 -0.00585186 0.02035679 0.01634787 0.00918584
20 0.05437699 -0.05614083 0.23778105 0.23192467 0.07332177
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05437699 -0.05614083 0.23778105 0.23192467 0.07332177
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05222703 -0.05812639 0.22864989 0.24022136 0.04813521
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00305530 0.00285450 -0.01691481 -0.01961862 -0.37745468
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 -0.00305530 0.00285450 -0.01691481 -0.01961862 -0.37745468
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00708956 0.00609866 -0.03901746 -0.04260793 -0.84633024
36 0.49494165 0.54226915 -0.02952115 0.01494929 0.15552547
37 0.01075154 0.01703116 0.25106049 -0.27150149 0.05481522
38 -0.52091573 -0.57445828 -2.11081044 2.21477596 -0.49355513
39 0.54900809 0.70124934 1.17727840 -1.51244205 0.20374069
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00455531 0.00438319 0.02577871 -0.02984795 0.57878024
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45 -0.01782546 -0.01447403 -0.09642037 0.10555159 -2.11100186
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00360853 0.01027554 0.02680889 -0.07079468 1.07624264
49 0.00597832 0.00646665 0.01798620 -0.01860264 0.00345667
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00597832 0.00646665 0.01798620 -0.01860264 0.00345667
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00660794 0.00585186 0.02035641 -0.01634835 0.00918584
55 0.05437695 0.05614089 0.23777558 -0.23193030 0.07332179
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05437695 0.05614089 0.23777558 -0.23193030 0.07332179
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05222699 0.05812645 0.22864423 -0.24022677 0.04813520
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00305529 0.00285448 0.01691436 -0.01961902 0.37745463
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 0.00305529 0.00285448 0.01691436 -0.01961902 0.37745463
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00708954 0.00609862 0.03901647 -0.04260886 0.84633014
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.06428228
2 0.00000000 0.00000000 0.00000000 0.00000000 0.08838170
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.69306137
4 0.00000000 0.00000000 0.00000000 0.00000000 0.55017153
5 -0.31633500 0.48253261 0.36718635 0.40627729 0.00000000
6 0.48253261 0.31633500 0.40627729 -0.36718635 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.49413360
8 1.15230144 -1.75770311 -1.33730875 -1.47967968 0.00000000
9 -1.75770311 -1.15230144 -1.47967968 1.33730875 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.79708630
11 -0.60284476 0.91957024 0.73269990 0.81070370 0.00000000
12 0.91957024 0.60284476 0.81070370 -0.73269990 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.12136138
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00210113
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00047159 -0.00071935 0.00056007 0.00061970 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00210113
18 -0.00071935 -0.00047159 0.00061970 -0.00056007 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.08427101
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00203426 0.00310303 -0.00239481 -0.00264976 0.00000000
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24 0.00310303 0.00203426 -0.00264976 0.00239481 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04832590
26 -0.46199183 0.70471532 0.53493548 0.59188513 0.00000000
27 0.31515827 0.20660903 0.26469908 -0.23923042 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.32038274
29 -0.20660903 0.31515827 0.23923042 0.26469908 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.20677364 0.31540937 0.23903343 0.26448111 0.00000000
32 0.70471532 0.46199183 0.59188513 -0.53493548 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.32038274
34 0.31540937 0.20677364 0.26448111 -0.23903343 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.71405560
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06428220
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.08838169
38 0.00000000 0.00000000 0.00000000 0.00000000 0.69306135
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.55017156
40 -0.31633475 0.48253222 -0.36718670 -0.40627768 0.00000000
41 0.48253222 0.31633475 -0.40627768 0.36718670 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.49413371
43 1.15230051 -1.75770170 1.33731003 1.47968110 0.00000000
44 -1.75770170 -1.15230051 1.47968110 -1.33731003 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.79708671
46 -0.60284424 0.91956944 -0.73270056 -0.81070443 0.00000000
47 0.91956944 0.60284424 -0.81070443 0.73270056 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.12136156
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210113
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00047159 0.00071935 0.00056007 0.00061970 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210113
53 0.00071935 0.00047159 0.00061970 -0.00056007 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00980840
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08427099
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00203427 -0.00310304 -0.00239480 -0.00264975 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08427099
59 -0.00310304 -0.00203427 -0.00264975 0.00239480 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04832591
61 -0.46199146 0.70471475 -0.53493600 -0.59188570 0.00000000
62 0.31515802 0.20660886 -0.26469933 0.23923065 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.32038282
64 -0.20660886 0.31515802 -0.23923065 -0.26469933 0.00000000
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66 -0.20677348 0.31540912 -0.23903366 -0.26448137 0.00000000
67 0.70471475 0.46199146 -0.59188570 0.53493600 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.32038282
69 0.31540912 0.20677348 -0.26448137 0.23903366 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.71405576
11 12 13 14 15
1 -2.17871888 2.07468533 0.06352895 0.00000000 0.00000000
2 -0.88890540 0.94595501 0.08721687 0.00000000 0.00000000
3 4.80942696 -4.75721592 -0.17798055 0.00000000 0.00000000
4 -0.35359460 0.55761212 -0.01706593 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.33403302 1.57424344
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7 0.08559065 0.05171292 1.50387195 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.26068416 -5.94140002
9 0.00000000 0.00000000 0.00000000 -5.94140002 -1.26068416
10 -0.31943574 -0.19185331 -5.67551609 0.00000000 0.00000000
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13 0.05301925 0.09824018 0.97089488 0.00000000 0.00000000
14 -0.04546258 0.04318739 0.01023162 0.00000000 0.00000000
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17 -0.04546258 0.04318739 0.01023162 0.00000000 0.00000000
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19 -0.05220164 0.04007123 -0.02305976 0.00000000 0.00000000
20 -0.73738943 0.69711196 -0.05244563 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.00766414 0.03611986
23 -0.73738943 0.69711196 -0.05244563 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.03611986 0.00766414
25 -0.70563799 0.71007543 0.15650002 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.49351676 2.32586447
27 0.00000000 0.00000000 0.00000000 1.04015821 0.22070741
28 0.05634155 0.03283291 0.99323411 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.22070741 1.04015821
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.22083216 1.04074614
32 0.00000000 0.00000000 0.00000000 2.32586447 0.49351676
33 0.05634155 0.03283291 0.99323411 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.04074614 0.22083216
35 0.12887822 0.07560549 2.22509996 0.00000000 0.00000000
36 -2.17871669 -2.07468766 0.06352900 0.00000000 0.00000000
37 -0.88890439 -0.94595594 0.08721688 0.00000000 0.00000000
38 4.80942191 4.75722101 -0.17798053 0.00000000 0.00000000
39 -0.35359398 -0.55761247 -0.01706601 0.00000000 0.00000000
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45 0.31943597 -0.19185288 5.67551477 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.22919366 1.08015254
47 0.00000000 0.00000000 0.00000000 1.08015254 0.22919366
48 -0.05301935 0.09824011 -0.97089458 0.00000000 0.00000000
49 -0.04546253 -0.04318744 0.01023162 0.00000000 0.00000000
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52 -0.04546253 -0.04318744 0.01023162 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00571503 0.00121265
54 -0.05220160 -0.04007129 -0.02305975 0.00000000 0.00000000
55 -0.73738870 -0.69711275 -0.05244562 0.00000000 0.00000000
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58 -0.73738870 -0.69711275 -0.05244562 0.00000000 0.00000000
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60 -0.70563725 -0.71007619 0.15649997 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.49351621 2.32586184
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63 -0.05634158 0.03283284 -0.99323388 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.22083191 1.04074496
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68 -0.05634158 0.03283284 -0.99323388 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.04074496 0.22083191
70 -0.12887831 0.07560533 -2.22509946 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.04658896 0.00000000 0.00000000
2 0.00000000 0.00000000 0.05390705 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.11714473 0.00000000 0.00000000
4 0.00000000 0.00000000 0.17285421 0.00000000 0.00000000
5 -0.00290177 1.61855669 0.00000000 0.01549009 -0.07445839
6 1.61855669 0.00290177 0.00000000 -0.07445839 -0.01549009
7 0.00000000 0.00000000 1.42219681 0.00000000 0.00000000
8 0.01097238 -6.12020234 0.00000000 -0.05950922 0.28605126
9 -6.12020234 -0.01097238 0.00000000 0.28605126 0.05950922
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69 -1.06715478 -0.00191321 0.00000000 -0.04841724 -0.01007257
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21 22 23 24 25
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61 62 63 64 65
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55 -0.65192619 0.68977798 0.00000000 0.00000000 -0.18421674
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60 -0.66864091 0.68576402 0.00000000 0.00000000 -0.16041346
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63 -0.36291385 -0.03003448 0.00000000 0.00000000 1.52601748
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70 -0.80453298 -0.06279839 0.00000000 0.00000000 3.40627217
66 67 68 69 70
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2 0.00000000 0.00000000 -0.07073740 -26.09694331 -26.43408041
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29 -0.01088790 -1.61694082 0.00000000 0.00000000 0.00000000
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31 -0.01089424 -1.61788273 0.00000000 0.00000000 0.00000000
32 3.61558958 -0.02434608 0.00000000 0.00000000 0.00000000
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34 1.61788273 -0.01089424 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.85967218 0.11002908 -0.01320189
36 0.00000000 0.00000000 -0.21304387 53.72850619 -54.68288829
37 0.00000000 0.00000000 0.07073697 -26.09693963 26.43408404
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53 -0.00466091 0.00003138 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.02521763 3.21701383 -3.34101606
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57 -0.00002580 -0.00383144 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.02521763 3.21701383 -3.34101606
59 0.00383144 -0.00002580 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.02405617 3.23136857 -3.33318437
61 0.02434619 3.61560601 0.00000000 0.00000000 0.00000000
62 -1.61694816 0.01088795 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.72069764 -0.04577138 -0.00275164
64 0.01088795 1.61694816 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 -3.61560601 0.02434619 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.72069764 -0.04577138 -0.00275164
69 -1.61789007 0.01089429 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.85967655 -0.11002909 -0.01320187
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51094694
2 -0.48919957
3 0.23530692
4 0.26097087
5 0.40585990
6 0.46339718
7 0.46339718
8 0.49337494
9 0.49337494
10 0.61277544
11 1.10345812
12 1.14638153
13 1.75685227
14 1.80438901
15 1.80438901
16 1.84709064
17 1.84709064
18 1.93158827
19 2.06688221
20 2.06688221
21 2.06825466
22 2.06825466
23 2.06846391
24 2.06846391
25 2.07077920
26 2.07118311
27 2.07118311
28 2.15694313
29 3.02464626
30 3.09407503
31 4.40359745
32 4.41238093
33 4.41238093
34 4.45172537
35 4.45172537
36 4.57293098
37 6.05540357
38 6.05540357
39 6.05541696
40 6.05541696
41 6.05541782
42 6.05541782
43 6.05541845
44 6.05541845
45 6.05545856
46 6.05545856
47 6.05545862
48 6.05545862
49 6.05592289
50 6.05677931
51 8.11823322
52 8.12040098
53 8.12040098
54 8.12141461
55 8.12141461
56 8.12152573
57 8.12152573
58 8.12267016
59 8.12267016
60 8.13951205
61 9.61705054
62 9.66473219
63 9.69185144
64 9.69185144
65 9.69567012
66 9.71069925
67 9.71069925
68 9.76461783
69 22.19657252
70 22.68928007
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02837480
2 0.07172648
3 0.35940817
4 0.36099541
5 0.46989534
6 0.52909908
7 0.52909908
8 0.56054341
9 0.56054341
10 0.68203836
11 1.19796079
12 1.24275468
13 1.82895168
14 1.87412508
15 1.87412508
16 1.91542074
17 1.91542074
18 1.99084049
19 2.11188012
20 2.11188012
21 2.11312861
22 2.11312861
23 2.11332780
24 2.11332780
25 2.11601706
26 2.11601706
27 2.11657839
28 2.20614585
29 3.10163008
30 3.16889943
31 4.45263377
32 4.46103106
33 4.46103106
34 4.49969535
35 4.49969535
36 4.61880918
37 6.08717904
38 6.08717904
39 6.08718347
40 6.08718347
41 6.08718863
42 6.08718863
43 6.08718876
44 6.08718876
45 6.08723308
46 6.08723308
47 6.08723314
48 6.08723314
49 6.08770119
50 6.08852864
51 8.16255378
52 8.16467480
53 8.16467480
54 8.16567010
55 8.16567010
56 8.16577866
57 8.16577866
58 8.16690599
59 8.16690599
60 8.18361747
61 9.67854711
62 9.72652036
63 9.73511079
64 9.73511079
65 9.73977213
66 9.75374786
67 9.75374786
68 9.80704447
69 22.20859819
70 22.70142936
Total CPU time for UHF = 1.268 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.155 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 | 0.743384 | 20.228512 |
| 2 | 0.751777 | 20.456892 |
| 3 | 0.792857 | 21.574747 |
| 4 | 0.801144 | 21.800251 |
| 5 | 0.917907 | 24.977516 |
| 6 | 0.947281 | 25.776836 |
| 7 | 0.968588 | 26.356632 |
| 8 | 0.968588 | 26.356632 |
| 9 | 0.978291 | 26.620659 |
| 10 | 0.978291 | 26.620659 |
| 11 | 1.046464 | 28.475727 |
| 12 | 1.046464 | 28.475727 |
| 13 | 1.047853 | 28.513542 |
| 14 | 1.047853 | 28.513542 |
| 15 | 1.143103 | 31.105407 |
| 16 | 1.157425 | 31.495139 |
| 17 | 1.613978 | 43.918568 |
| 18 | 1.623269 | 44.171399 |
| 19 | 1.704249 | 46.374969 |
| 20 | 1.713418 | 46.624485 |
-------------------------------------------------------------
*** 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| -13.903575 0.772118| 0.032848 -0.729793| 0.964314 0.983131| -13.871899 0.054635|
| 2| -13.311798 1.951777| 0.010273 -0.832650| 0.964244 0.980536| -13.301893 1.135333|
| 3| 6.403027 9.779995| -0.174659 -1.048070| 0.993326 0.967820| 6.229534 8.765652|
| 4| 7.101379 9.823185| -0.135361 -0.933538| 0.994930 0.971024| 6.966705 8.916697|
| 5| 11.044011 12.786503| -0.262488 -0.532191| 0.991184 0.980130| 10.783837 12.264888|
| 6| 12.609680 14.397519| -0.282417 -0.558974| 0.990814 0.979350| 12.329857 13.850089|
| 7| 12.609680 14.397519| -0.282417 -0.558974| 0.990814 0.979350| 12.329857 13.850089|
| 8| 13.425416 15.253163| -0.303780 -0.595603| 0.990124 0.977321| 13.124636 14.671068|
| 9| 13.425416 15.253163| -0.303780 -0.595603| 0.990124 0.977321| 13.124636 14.671068|
| 10| 16.674469 18.559209| -0.395590 -0.755383| 0.986524 0.959849| 16.284210 17.834156|
| 11| 30.026625 32.598174| -0.303953 0.539945| 0.692570 0.360227| 29.816116 32.792677|
| 12| 31.194630 33.817077| -0.652397 -0.488541| 0.655704 0.674771| 30.766850 33.487424|
| 13| 47.806385 49.768310| -0.983878 -1.202456| 0.556918 0.435151| 47.258447 49.245060|
| 14| 49.099926 50.997541| -0.814704 -0.998763| 0.947756 0.931828| 48.327785 50.066866|
| 15| 49.099926 50.997541| -0.814704 -0.998763| 0.947756 0.931828| 48.327785 50.066866|
| 16| 50.261896 52.121253| -0.893039 -1.097605| 0.944827 0.929511| 49.418129 51.101017|
| 17| 50.261896 52.121253| -0.893039 -1.097605| 0.944827 0.929511| 49.418129 51.101017|
| 18| 52.561194 54.173529| -0.839224 -1.065553| 0.826368 0.610694| 51.867686 53.522803|
| 19| 56.242730 57.467185| -0.551891 -0.642428| 0.935731 0.940022| 55.726308 56.863289|
| 20| 56.242730 57.467185| -0.551891 -0.642428| 0.935731 0.940022| 55.726308 56.863289|
| 21| 56.280076 57.501158| -0.565027 -0.665216| 0.955505 0.950732| 55.740190 56.868717|
| 22| 56.280076 57.501158| -0.565027 -0.665216| 0.955505 0.950732| 55.740190 56.868717|
| 23| 56.285770 57.506579| -0.561733 -0.661613| 0.955251 0.950445| 55.749174 56.877752|
| 24| 56.285770 57.506579| -0.561733 -0.661613| 0.955251 0.950445| 55.749174 56.877752|
| 25| 56.348772 57.579757| -0.528672 -0.625446| 0.772661 0.936537| 55.940288 56.994004|
| 26| 56.359763 57.579757| -0.545808 -0.625446| 0.876681 0.936537| 55.881263 56.994004|
| 27| 56.359763 57.595032| -0.545808 -0.711593| 0.876681 0.888273| 55.881263 56.962943|
| 28| 58.693412 60.032286| -0.709222 -0.619298| 0.831421 0.511665| 58.103750 59.715413|
| 29| 82.304817 84.399653| 0.444058 0.213384| 0.509040 0.527577| 82.530861 84.512230|
| 30| 84.194070 86.230146| 0.466512 0.375179| 0.306733 0.440114| 84.337165 86.395267|
| 31| 119.827990 121.162336| -0.528049 -0.547813| 0.849991 0.859497| 119.379153 120.691493|
| 32| 120.067001 121.390838| -0.677615 -0.710195| 0.811024 0.899675| 119.517439 120.751894|
| 33| 120.067001 121.390838| -0.677615 -0.710195| 0.811024 0.899675| 119.517439 120.751894|
| 34| 121.137617 122.442947| -0.711133 -0.757997| 0.846795 0.820772| 120.535434 121.820804|
| 35| 121.137617 122.442947| -0.711133 -0.757997| 0.846795 0.820772| 120.535434 121.820804|
| 36| 124.435790 125.684200| -0.766882 -0.835076| 0.925078 0.912483| 123.726365 124.922207|
| 37| 164.775924 165.640579| -0.763241 -0.801476| 0.959260 0.957471| 164.043777 164.873188|
| 38| 164.775924 165.640579| -0.763241 -0.801476| 0.959260 0.957471| 164.043777 164.873188|
| 39| 164.776288 165.640699| -0.765389 -0.801628| 0.959927 0.957569| 164.041571 164.873085|
| 40| 164.776288 165.640699| -0.765389 -0.801628| 0.959927 0.957569| 164.041571 164.873085|
| 41| 164.776312 165.640840| -0.763300 -0.803874| 0.959693 0.957793| 164.043778 164.870894|
| 42| 164.776312 165.640840| -0.763300 -0.803874| 0.959693 0.957793| 164.043778 164.870894|
| 43| 164.776329 165.640843| -0.765437 -0.803911| 0.959927 0.957794| 164.041565 164.870862|
| 44| 164.776329 165.640843| -0.765437 -0.803911| 0.959927 0.957794| 164.041565 164.870862|
| 45| 164.777420 165.642049| -0.766622 -0.805189| 0.960040 0.957910| 164.041433 164.870751|
| 46| 164.777420 165.642049| -0.766622 -0.805189| 0.960040 0.957910| 164.041433 164.870751|
| 47| 164.777422 165.642051| -0.766623 -0.805189| 0.960040 0.957910| 164.041434 164.870752|
| 48| 164.777422 165.642051| -0.766623 -0.805189| 0.960040 0.957910| 164.041434 164.870752|
| 49| 164.790055 165.654787| -0.761114 -0.799446| 0.958597 0.957261| 164.060454 164.889508|
| 50| 164.813360 165.677303| -0.764063 -0.801526| 0.958076 0.955919| 164.081330 164.911109|
| 51| 220.908378 222.114402| -2.125617 -2.247304| 0.699296 0.732797| 219.421943 220.467584|
| 52| 220.967366 222.172118| -2.207445 -2.302691| 0.863148 0.855407| 219.062014 220.202379|
| 53| 220.967366 222.172118| -2.207445 -2.302691| 0.863148 0.855407| 219.062014 220.202379|
| 54| 220.994948 222.199201| -2.235146 -2.330858| 0.864924 0.857913| 219.061717 220.199528|
| 55| 220.994948 222.199201| -2.235146 -2.330858| 0.864924 0.857913| 219.061717 220.199528|
| 56| 220.997972 222.202155| -2.235473 -2.331195| 0.864867 0.857854| 219.064584 220.202331|
| 57| 220.997972 222.202155| -2.235473 -2.331195| 0.864867 0.857854| 219.064584 220.202331|
| 58| 221.029113 222.232831| -2.215725 -2.311175| 0.862801 0.854676| 219.117385 220.257525|
| 59| 221.029113 222.232831| -2.215725 -2.311175| 0.862801 0.854676| 219.117385 220.257525|
| 60| 221.487404 222.687574| -2.253330 -2.350396| 0.847041 0.838173| 219.578741 220.717536|
| 61| 261.693275 263.366682| -2.702943 -2.824287| 0.875660 0.865348| 259.326416 260.922691|
| 62| 262.990758 264.672100| -2.563694 -2.885955| 0.394543 0.736613| 261.979270 262.546269|
| 63| 263.728711 264.905858| -1.687854 -1.754931| 0.929238 0.926036| 262.160292 263.280729|
| 64| 263.728711 264.905858| -1.687854 -1.754931| 0.929238 0.926036| 262.160292 263.280729|
| 65| 263.832622 265.032699| -1.683640 -1.774922| 0.908060 0.885531| 262.303776 263.460951|
| 66| 264.241586 265.412998| -1.724782 -1.793518| 0.925293 0.922849| 262.645658 263.757852|
| 67| 264.241586 265.412998| -1.724782 -1.793518| 0.925293 0.922849| 262.645658 263.757852|
| 68| 265.708785 266.863273| -1.779293 -1.849370| 0.887113 0.888693| 264.130351 265.219751|
| 69| 603.999503 604.326738| -0.816905 -0.819771| 0.973978 0.973773| 603.203855 603.528467|
| 70| 617.406758 617.737358| -1.577985 -1.606483| 0.887208 0.857492| 616.006758 616.359811|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.054635 eV
UG0W0 HOMO-LUMO gap : 0.054635 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027793 au
RPA@UG0W0 correlation energy: -0.028349 au
GM@UG0W0 total energy : -1.053710 au
GM@UG0W0 correlation energy: -0.054266 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.022653 | 0.616422 |
| 2 | 0.023925 | 0.651039 |
| 3 | 0.345601 | 9.404287 |
| 4 | 0.346832 | 9.437781 |
| 5 | 0.458933 | 12.488203 |
| 6 | 0.460726 | 12.536990 |
| 7 | 0.577814 | 15.723125 |
| 8 | 0.588299 | 16.008438 |
| 9 | 0.596341 | 16.227273 |
| 10 | 0.596341 | 16.227273 |
| 11 | 0.598483 | 16.285542 |
| 12 | 0.598483 | 16.285542 |
| 13 | 0.682176 | 18.562963 |
| 14 | 0.682554 | 18.573254 |
| 15 | 0.858454 | 23.359710 |
| 16 | 0.858454 | 23.359710 |
| 17 | 0.860988 | 23.428687 |
| 18 | 0.860988 | 23.428687 |
| 19 | 0.894333 | 24.336050 |
| 20 | 0.908262 | 24.715074 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.616422 eV f = 0.0000 <S**2> = 0.0034
-------------------------------------------------------------
1A -> 2B = 0.597675
1A -> 4B = 0.261894
2A -> 1B = 0.691485
2A -> 3B = -0.297931
-------------------------------------------------------------
Excitation n. 2: 0.651039 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = -0.647244
1A -> 3B = 0.285420
2A -> 2B = -0.644974
2A -> 4B = -0.275986
-------------------------------------------------------------
Excitation n. 3: 9.404287 eV f = 0.0000 <S**2> = 0.2385
-------------------------------------------------------------
1A -> 1B = -0.735619
1A -> 5B = 0.130097
2A -> 2B = 0.648780
-------------------------------------------------------------
Excitation n. 4: 9.437781 eV f = 0.0000 <S**2> = 0.2602
-------------------------------------------------------------
1A -> 2B = -0.665187
1A -> 4B = -0.143151
2A -> 1B = 0.703267
2A -> 3B = 0.157609
2A -> 5B = -0.122505
-------------------------------------------------------------
Excitation n. 5: 12.488203 eV f = 0.0000 <S**2> = 0.9885
-------------------------------------------------------------
1A -> 1B = -0.183941
1A -> 3B = -0.610783
1A -> 5B = -0.106787
2A -> 2B = -0.379309
2A -> 4B = 0.647805
-------------------------------------------------------------
Excitation n. 6: 12.536990 eV f = 0.0000 <S**2> = 0.9538
-------------------------------------------------------------
1A -> 2B = 0.424960
1A -> 4B = -0.564909
2A -> 1B = 0.149883
2A -> 3B = 0.669354
2A -> 5B = 0.111824
-------------------------------------------------------------
Excitation n. 7: 15.723125 eV f = 0.0000 <S**2> = 0.9065
-------------------------------------------------------------
1A -> 2B = -0.116725
1A -> 4B = -0.311106
1A -> 10B = 0.381173
2A -> 3B = -0.337813
2A -> 5B = 0.789542
-------------------------------------------------------------
Excitation n. 8: 16.008438 eV f = 0.0000 <S**2> = 0.8936
-------------------------------------------------------------
1A -> 3B = -0.402047
1A -> 5B = 0.744910
2A -> 2B = -0.123008
2A -> 4B = -0.304151
2A -> 10B = 0.411263
-------------------------------------------------------------
Excitation n. 9: 16.227273 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.612477
1A -> 9B = -0.169431
2A -> 7B = 0.768550
-------------------------------------------------------------
Excitation n. 10: 16.227273 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.169431
1A -> 9B = 0.612477
2A -> 6B = 0.768550
-------------------------------------------------------------
Excitation n. 11: 16.285542 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.174032
1A -> 7B = -0.691999
2A -> 8B = 0.696689
-------------------------------------------------------------
Excitation n. 12: 16.285542 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.691999
1A -> 7B = -0.174032
2A -> 9B = 0.696689
-------------------------------------------------------------
Excitation n. 13: 18.562963 eV f = 0.0000 <S**2> = 0.8961
-------------------------------------------------------------
1A -> 4B = 0.693888
1A -> 10B = 0.123206
2A -> 3B = 0.553374
2A -> 5B = 0.435720
-------------------------------------------------------------
Excitation n. 14: 18.573254 eV f = 0.0000 <S**2> = 0.9009
-------------------------------------------------------------
1A -> 3B = 0.597321
1A -> 5B = 0.467241
2A -> 4B = 0.623756
2A -> 10B = 0.170816
-------------------------------------------------------------
Excitation n. 15: 23.359710 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.366149
1A -> 7B = 0.595345
2A -> 8B = 0.684032
2A -> 9B = -0.208435
-------------------------------------------------------------
Excitation n. 16: 23.359710 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.595345
1A -> 7B = 0.366149
2A -> 8B = 0.208435
2A -> 9B = 0.684032
-------------------------------------------------------------
Excitation n. 17: 23.428687 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.761202
1A -> 9B = 0.116164
2A -> 7B = 0.634367
-------------------------------------------------------------
Excitation n. 18: 23.428687 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.116164
1A -> 9B = 0.761202
2A -> 6B = -0.634367
-------------------------------------------------------------
Excitation n. 19: 24.336050 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 5B = -0.444031
2A -> 10B = 0.889614
-------------------------------------------------------------
Excitation n. 20: 24.715074 eV f = 0.0000 <S**2> = 0.9937
-------------------------------------------------------------
1A -> 10B = 0.910723
2A -> 5B = -0.397383
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 = -0.9994441218
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.491 seconds
Total CPU time for QuAcK = 17.832 seconds
Reference in New Issue Copy Permalink