2685 lines
195 KiB
Plaintext
2685 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000135 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.943845 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 6.3305825203
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------------------
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Nuclear repulsion energy = 0.1579633465
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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||
0.0898900000 1.0000000000
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p-type shell with K = 1
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||
Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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||
Exponents Contraction
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||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
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||
Exponents Contraction
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0.2920000000 1.0000000000
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||
d-type shell with K = 1
|
||
Exponents Contraction
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||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
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||
Exponents Contraction
|
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0.6620000000 1.0000000000
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||
f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
0.2581000000 0.4973680000
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||
0.0898900000 0.2961330000
|
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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
|
||
------------------
|
||
|
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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.946 seconds
|
||
|
||
|
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Lowdin orthogonalization
|
||
|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
|
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************************************************
|
||
|
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|
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----------------------------------------------------------
|
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9923119807 | -0.6227857495 | 1.000000 |
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||
| 2 | -0.9988444254 | -0.6252657288 | 0.014030 |
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||
| 3 | -0.9995680444 | -0.6256141961 | 0.005726 |
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||
| 4 | -0.9996664540 | -0.6257183489 | 0.002298 |
|
||
| 5 | -0.9996808992 | -0.6257585453 | 0.000914 |
|
||
| 6 | -0.9996830760 | -0.6257746751 | 0.000362 |
|
||
| 7 | -0.9996834073 | -0.6257811432 | 0.000143 |
|
||
| 8 | -0.9996834580 | -0.6257837250 | 0.000057 |
|
||
| 9 | -0.9996834658 | -0.6257847518 | 0.000022 |
|
||
| 10 | -0.9996834670 | -0.6257851592 | 0.000009 |
|
||
| 11 | -0.9996834672 | -0.6257853206 | 0.000004 |
|
||
| 12 | -0.9996834672 | -0.6257853845 | 0.000001 |
|
||
| 13 | -0.9996834672 | -0.6257854098 | 0.000001 |
|
||
| 14 | -0.9996834672 | -0.6257854197 | 0.000000 |
|
||
| 15 | -0.9996834672 | -0.6257854237 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3152718426 au
|
||
One-electron a energy: -1.3152718426 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0017885154 au
|
||
Kinetic a energy: 1.0017885154 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3170603581 au
|
||
Potential a energy: -2.3170603581 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1576250290 au
|
||
Two-electron aa energy: 0.1576250290 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7834104526 au
|
||
Hartree aa energy: 0.7834104526 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6257854237 au
|
||
Exchange a energy: -0.6257854237 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1576468137 au
|
||
Nuclear repulsion: 0.1579633465 au
|
||
UHF energy: -0.9996834672 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.406056 eV
|
||
UHF LUMO a energy: 6.214991 eV
|
||
UHF HOMOa-LUMOa gap: 19.621047 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.823203 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.70563820 0.72469036 -0.00348243 0.08334299 -0.08582152
|
||
2 0.00350417 -0.00341983 0.14493709 0.19145403 -0.03627842
|
||
3 0.00612088 -0.00465890 -1.65850911 -1.95318353 0.48643374
|
||
4 0.00468019 0.00099894 1.25110460 1.58453068 -0.29155707
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00036775 -0.00030690 0.03692599 -0.05245842 0.56304635
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00098550 0.00074522 -0.13098887 0.18620152 -2.03659347
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00102745 -0.00109462 0.08752694 -0.12430494 1.07010931
|
||
14 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00049989 0.00051209 0.01604262 0.01665472 -0.00787972
|
||
20 -0.00062554 0.00070926 0.17654630 0.20370848 -0.06247198
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00062554 0.00070926 0.17654630 0.20370848 -0.06247198
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00076014 0.00058204 0.17684923 0.20426639 -0.04901247
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00021041 -0.00016676 0.02377786 -0.03385547 0.36767283
|
||
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 -0.00021041 -0.00016676 0.02377786 -0.03385547 0.36767283
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00050001 -0.00039983 0.05293324 -0.07528780 0.82325509
|
||
36 -0.70563913 -0.72468925 -0.00348258 -0.08334296 -0.08582154
|
||
37 0.00350419 0.00341984 0.14493714 -0.19145400 -0.03627829
|
||
38 0.00612090 0.00465900 -1.65850962 1.95318321 0.48643261
|
||
39 0.00468003 -0.00099918 1.25110501 -1.58453045 -0.29155622
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00036779 -0.00030683 -0.03692596 -0.05245863 -0.56304656
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00098562 0.00074498 0.13098877 0.18620227 2.03659422
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00102759 -0.00109445 -0.08752689 -0.12430534 -1.07010983
|
||
49 -0.00050535 -0.00051084 0.01580177 -0.01720381 -0.00467304
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00050535 -0.00051084 0.01580177 -0.01720381 -0.00467304
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00049989 -0.00051208 0.01604263 -0.01665472 -0.00787971
|
||
55 -0.00062554 -0.00070926 0.17654635 -0.20370844 -0.06247186
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00062554 -0.00070926 0.17654635 -0.20370844 -0.06247186
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00076014 -0.00058205 0.17684929 -0.20426635 -0.04901236
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00021043 -0.00016671 -0.02377784 -0.03385561 -0.36767297
|
||
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 0.00021043 -0.00016671 -0.02377784 -0.03385561 -0.36767297
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00050006 -0.00039973 -0.05293320 -0.07528811 -0.82325539
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01120817
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04160346
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.48238813
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49207994
|
||
5 -0.51675147 -0.10422930 -0.35546828 0.36088446 0.00000000
|
||
6 -0.10422930 0.51675147 -0.36088446 -0.35546828 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43737257
|
||
8 1.86590955 0.37635585 1.28276722 -1.30231243 0.00000000
|
||
9 0.37635585 -1.86590955 1.30231243 1.28276722 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.57341572
|
||
11 -1.04189346 -0.21015097 -0.74019713 0.75147533 0.00000000
|
||
12 -0.21015097 1.04189346 -0.75147533 -0.74019713 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.03641213
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00217611
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00036045 0.00007270 -0.00024781 0.00025159 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00217611
|
||
18 0.00007270 -0.00036045 -0.00025159 -0.00024781 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00649240
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05165083
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00153754 -0.00031012 0.00105081 -0.00106682 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05165083
|
||
24 -0.00031012 0.00153754 0.00106682 0.00105081 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03179693
|
||
26 -0.75276584 -0.15183363 -0.51676129 0.52463505 0.00000000
|
||
27 -0.06790207 0.33664712 -0.23462393 -0.23110267 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233937
|
||
29 -0.33664712 -0.06790207 -0.23110267 0.23462393 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.33675743 -0.06792432 -0.23102630 0.23454640 0.00000000
|
||
32 -0.15183363 0.75276584 -0.52463505 -0.51676129 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233937
|
||
34 -0.06792432 0.33675743 -0.23454640 -0.23102630 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63016209
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01120816
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04160353
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.48238861
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49208014
|
||
40 -0.51675401 -0.10422981 0.35546635 -0.36088250 0.00000000
|
||
41 -0.10422981 0.51675401 0.36088250 0.35546635 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43737222
|
||
43 1.86591872 0.37635770 -1.28276023 1.30230534 0.00000000
|
||
44 0.37635770 -1.86591872 -1.30230534 -1.28276023 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.57341444
|
||
46 -1.04189879 -0.21015204 0.74019325 -0.75147140 0.00000000
|
||
47 -0.21015204 1.04189879 0.75147140 0.74019325 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.03641151
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00217612
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00036045 -0.00007270 -0.00024781 0.00025159 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00217612
|
||
53 -0.00007270 0.00036045 -0.00025159 -0.00024781 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00649241
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05165090
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00153753 0.00031012 0.00105082 -0.00106683 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05165090
|
||
59 0.00031012 -0.00153753 0.00106683 0.00105082 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03179697
|
||
61 -0.75276954 -0.15183438 0.51675847 -0.52463220 0.00000000
|
||
62 -0.06790240 0.33664877 0.23462265 0.23110141 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233914
|
||
64 -0.33664877 -0.06790240 0.23110141 -0.23462265 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.33675908 -0.06792465 0.23102504 -0.23454512 0.00000000
|
||
67 -0.15183438 0.75276954 0.52463220 0.51675847 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233914
|
||
69 -0.06792465 0.33675908 0.23454512 0.23102504 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63016158
|
||
11 12 13 14 15
|
||
1 2.10702834 2.01721009 0.04599542 0.00000000 0.00000000
|
||
2 0.91466478 0.95816332 -0.03224503 0.00000000 0.00000000
|
||
3 -4.86495251 -4.84034765 -0.10026869 0.00000000 0.00000000
|
||
4 0.44611532 0.65034116 0.05556363 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.05297393 -1.59223221
|
||
6 0.00000000 0.00000000 0.00000000 1.59223221 -0.05297393
|
||
7 -0.08433213 0.04104901 -1.55771946 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.20102123 6.04207532
|
||
9 0.00000000 0.00000000 0.00000000 -6.04207532 0.20102123
|
||
10 0.31078389 -0.14723971 5.89898087 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.03802145 -1.14280696
|
||
12 0.00000000 0.00000000 0.00000000 1.14280696 -0.03802145
|
||
13 -0.08925704 0.11381299 -1.06266816 0.00000000 0.00000000
|
||
14 0.04530764 0.04028453 -0.00189085 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00007606 0.00228610
|
||
17 0.04530764 0.04028453 -0.00189085 0.00000000 0.00000000
|
||
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16 -0.69528911 -0.51483113 0.00000000 0.00000000 0.00000000
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|
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18 0.51483113 -0.69528911 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.00068305 0.36310641 0.00576736
|
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22 0.33871689 0.25080502 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.00068305 -0.36310641 -0.00576736
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|
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28 0.00000000 0.00000000 -0.00000002 0.00000973 0.00000016
|
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29 -0.00108784 -0.00080550 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00001123 0.00000002 -0.00001210
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31 -0.00107702 -0.00079749 0.00000000 0.00000000 0.00000000
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32 0.00180115 -0.00243249 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000002 -0.00000973 -0.00000016
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00764555 0.00566120 0.00000000 0.00000000 0.00000000
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44 -0.00566120 0.00764555 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 -0.00202696 -0.00150087 0.00000000 0.00000000 0.00000000
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47 0.00150087 -0.00202696 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00141752 -0.75354834 0.01170741
|
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50 0.00000000 0.00000000 -0.87012268 -0.00163681 -0.86046588
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51 0.69561053 0.51506913 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.00141752 0.75354834 -0.01170741
|
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53 -0.51506913 0.69561053 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.00069063 0.36713734 -0.00570404
|
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56 0.00000000 0.00000000 0.42393368 0.00079747 0.41923283
|
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57 -0.33887351 -0.25092099 0.00000000 0.00000000 0.00000000
|
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58 0.00000000 0.00000000 0.00069063 -0.36713734 0.00570404
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59 0.25092099 -0.33887351 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 -0.00243130 -0.00180027 0.00000000 0.00000000 0.00000000
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62 0.00080511 -0.00108731 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00000002 -0.00000984 0.00000016
|
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64 -0.00108731 -0.00080511 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 -0.00001136 -0.00000002 -0.00001196
|
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66 -0.00107649 -0.00079709 0.00000000 0.00000000 0.00000000
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67 0.00180027 -0.00243130 0.00000000 0.00000000 0.00000000
|
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68 0.00000000 0.00000000 -0.00000002 0.00000984 -0.00000016
|
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69 0.00079709 -0.00107649 0.00000000 0.00000000 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
||
1 0.00000000 -0.00456189 0.00000000 0.00000000 -0.07180576
|
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2 0.00000000 -0.00582573 0.00000000 0.00000000 0.04474443
|
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3 0.00000000 0.03945198 0.00000000 0.00000000 -0.03530810
|
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4 0.00000000 -0.01781694 0.00000000 0.00000000 0.06575134
|
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5 0.00000000 0.00000000 -0.00463421 -0.00081531 0.00000000
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6 0.00000000 0.00000000 0.00081531 -0.00463421 0.00000000
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7 0.00000000 -0.02606881 0.00000000 0.00000000 0.05476505
|
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8 0.00000000 0.00000000 0.01008039 0.00177348 0.00000000
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9 0.00000000 0.00000000 -0.00177348 0.01008039 0.00000000
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10 0.00000000 0.05382382 0.00000000 0.00000000 -0.12785721
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11 0.00000000 0.00000000 -0.00259649 -0.00045681 0.00000000
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12 0.00000000 0.00000000 0.00045681 -0.00259649 0.00000000
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13 0.00000000 -0.01352201 0.00000000 0.00000000 0.03437265
|
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14 -0.75345767 0.43106374 0.00000000 0.00000000 0.43346496
|
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15 -0.01366862 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.85248110 0.14998005 0.00000000
|
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17 0.75345767 0.43106374 0.00000000 0.00000000 0.43346496
|
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18 0.00000000 0.00000000 -0.14998005 0.85248110 0.00000000
|
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19 0.00000000 -0.86693788 0.00000000 0.00000000 -0.86500111
|
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20 0.36709666 -0.21711182 0.00000000 0.00000000 -0.20289122
|
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21 0.00665957 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.41539032 -0.07308111 0.00000000
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23 -0.36709666 -0.21711182 0.00000000 0.00000000 -0.20289122
|
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24 0.00000000 0.00000000 0.07308111 -0.41539032 0.00000000
|
||
25 0.00000000 0.41554121 0.00000000 0.00000000 0.43221332
|
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26 0.00000000 0.00000000 -0.00326543 -0.00057450 0.00000000
|
||
27 0.00000000 0.00000000 0.00025692 -0.00146034 0.00000000
|
||
28 0.00001048 -0.00759036 0.00000000 0.00000000 0.01906280
|
||
29 0.00000000 0.00000000 -0.00146034 -0.00025692 0.00000000
|
||
30 0.00000019 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00149036 -0.00026220 0.00000000
|
||
32 0.00000000 0.00000000 0.00057450 -0.00326543 0.00000000
|
||
33 -0.00001048 -0.00759036 0.00000000 0.00000000 0.01906280
|
||
34 0.00000000 0.00000000 0.00026220 -0.00149036 0.00000000
|
||
35 0.00000000 -0.01663603 0.00000000 0.00000000 0.04377113
|
||
36 0.00000000 -0.00456436 0.00000000 0.00000000 0.07180561
|
||
37 0.00000000 -0.00582418 0.00000000 0.00000000 -0.04474463
|
||
38 0.00000000 0.03945074 0.00000000 0.00000000 0.03530946
|
||
39 0.00000000 -0.01781466 0.00000000 0.00000000 -0.06575196
|
||
40 0.00000000 0.00000000 0.00463620 0.00081566 0.00000000
|
||
41 0.00000000 0.00000000 -0.00081566 0.00463620 0.00000000
|
||
42 0.00000000 0.02606695 0.00000000 0.00000000 0.05476591
|
||
43 0.00000000 0.00000000 -0.01008460 -0.00177422 0.00000000
|
||
44 0.00000000 0.00000000 0.00177422 -0.01008460 0.00000000
|
||
45 0.00000000 -0.05381949 0.00000000 0.00000000 -0.12785891
|
||
46 0.00000000 0.00000000 0.00259762 0.00045701 0.00000000
|
||
47 0.00000000 0.00000000 -0.00045701 0.00259762 0.00000000
|
||
48 0.00000000 0.01352082 0.00000000 0.00000000 0.03437311
|
||
49 0.74518531 0.43107877 0.00000000 0.00000000 -0.43345001
|
||
50 0.01351855 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.85208722 0.14991076 0.00000000
|
||
52 -0.74518531 0.43107877 0.00000000 0.00000000 -0.43345001
|
||
53 0.00000000 0.00000000 -0.14991076 0.85208722 0.00000000
|
||
54 0.00000000 -0.86696787 0.00000000 0.00000000 0.86497105
|
||
55 -0.36306628 -0.21711886 0.00000000 0.00000000 0.20288369
|
||
56 -0.00658645 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.41519844 -0.07304735 0.00000000
|
||
58 0.36306628 -0.21711886 0.00000000 0.00000000 0.20288369
|
||
59 0.00000000 0.00000000 0.07304735 -0.41519844 0.00000000
|
||
60 0.00000000 0.41555620 0.00000000 0.00000000 -0.43219892
|
||
61 0.00000000 0.00000000 0.00326675 0.00057473 0.00000000
|
||
62 0.00000000 0.00000000 -0.00025703 0.00146093 0.00000000
|
||
63 0.00001036 0.00758971 0.00000000 0.00000000 0.01906303
|
||
64 0.00000000 0.00000000 0.00146093 0.00025703 0.00000000
|
||
65 0.00000019 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00149093 0.00026231 0.00000000
|
||
67 0.00000000 0.00000000 -0.00057473 0.00326675 0.00000000
|
||
68 -0.00001036 0.00758971 0.00000000 0.00000000 0.01906303
|
||
69 0.00000000 0.00000000 -0.00026231 0.00149093 0.00000000
|
||
70 0.00000000 0.01663458 0.00000000 0.00000000 0.04377161
|
||
61 62 63 64 65
|
||
1 -10.33321787 -10.39880701 -2.60130316 0.00000000 0.00000000
|
||
2 2.37721308 2.30523829 0.56770678 0.00000000 0.00000000
|
||
3 6.80651311 6.92837296 1.72422015 0.00000000 0.00000000
|
||
4 2.75102948 2.71235858 0.70535112 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.08677680 0.95636038
|
||
6 0.00000000 0.00000000 0.00000000 0.95636038 -0.08677680
|
||
7 0.21667841 0.01872060 -0.87834885 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.57663433 -6.35504232
|
||
9 0.00000000 0.00000000 0.00000000 -6.35504232 0.57663433
|
||
10 -1.52747932 -0.17846292 5.99514452 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.04230083 0.46619421
|
||
12 0.00000000 0.00000000 0.00000000 0.46619421 -0.04230083
|
||
13 0.11428731 -0.00844810 -0.41596876 0.00000000 0.00000000
|
||
14 0.39423140 0.42450387 0.11684244 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00015906 0.00175303
|
||
17 0.39423140 0.42450387 0.11684244 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00175303 -0.00015906
|
||
19 0.39515900 0.43316295 0.10010459 0.00000000 0.00000000
|
||
20 -0.67112630 -0.68707725 -0.17907129 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00012861 -0.00141743
|
||
23 -0.67112630 -0.68707725 -0.17907129 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00141743 0.00012861
|
||
25 -0.66976808 -0.69661682 -0.16497222 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.32374090 3.56792342
|
||
27 0.00000000 0.00000000 0.00000000 1.59562386 -0.14478133
|
||
28 0.38745439 0.04965164 -1.51575718 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.14478133 1.59562386
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.14475534 1.59533742
|
||
32 0.00000000 0.00000000 0.00000000 3.56792342 -0.32374090
|
||
33 0.38745439 0.04965164 -1.51575718 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.59533742 -0.14475534
|
||
35 0.86562102 0.11030394 -3.38658275 0.00000000 0.00000000
|
||
36 -10.33330069 10.39873223 -2.60127341 0.00000000 0.00000000
|
||
37 2.37723143 -2.30522098 0.56770014 0.00000000 0.00000000
|
||
38 6.80656829 -6.92832376 1.72420059 0.00000000 0.00000000
|
||
39 2.75105109 -2.71233870 0.70534318 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.08677826 0.95637651
|
||
41 0.00000000 0.00000000 0.00000000 0.95637651 -0.08677826
|
||
42 -0.21667884 0.01871628 0.87835161 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.57664392 -6.35514806
|
||
44 0.00000000 0.00000000 0.00000000 -6.35514806 0.57664392
|
||
45 1.52748239 -0.17843303 -5.99516175 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.04230155 0.46620211
|
||
47 0.00000000 0.00000000 0.00000000 0.46620211 -0.04230155
|
||
48 -0.11428738 -0.00845024 0.41597012 0.00000000 0.00000000
|
||
49 0.39423479 -0.42450107 0.11684119 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00015906 -0.00175300
|
||
52 0.39423479 -0.42450107 0.11684119 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00175300 0.00015906
|
||
54 0.39516245 -0.43316009 0.10010340 0.00000000 0.00000000
|
||
55 -0.67113178 0.68707243 -0.17906934 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00012861 0.00141740
|
||
58 -0.67113178 0.68707243 -0.17906934 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00141740 -0.00012861
|
||
60 -0.66977363 0.69661197 -0.16497031 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.32374627 3.56798261
|
||
62 0.00000000 0.00000000 0.00000000 1.59565033 -0.14478373
|
||
63 -0.38745519 0.04964407 1.51576144 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.14478373 1.59565033
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.14475774 1.59536389
|
||
67 0.00000000 0.00000000 0.00000000 3.56798261 -0.32374627
|
||
68 -0.38745519 0.04964407 1.51576144 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.59536389 -0.14475774
|
||
70 -0.86562280 0.11028703 3.38659229 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.39536284 53.85617841 -54.53177912
|
||
2 0.00000000 0.00000000 -0.05871478 -26.12987998 26.39091525
|
||
3 0.00000000 0.00000000 -0.36120474 -31.69963806 32.24489627
|
||
4 0.00000000 0.00000000 -0.02984253 -15.18828121 15.24554308
|
||
5 0.20803635 -0.96360835 0.00000000 0.00000000 0.00000000
|
||
6 -0.96360835 -0.20803635 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.11336413 0.02985776 -0.03551125
|
||
8 -1.36525194 6.32374187 0.00000000 0.00000000 0.00000000
|
||
9 6.32374187 1.36525194 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.91026820 -0.11270684 0.13210977
|
||
11 0.10204979 -0.47268676 0.00000000 0.00000000 0.00000000
|
||
12 -0.47268676 -0.10204979 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.56974781 -0.00796658 -0.05693248
|
||
14 0.00000000 0.00000000 -0.00777811 3.49606722 -3.52769030
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00037993 0.00175979 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00777811 3.49606722 -3.52769030
|
||
18 0.00175979 0.00037993 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.03637134 3.49772659 -3.52209797
|
||
20 0.00000000 0.00000000 0.03011013 3.24638439 -3.31072791
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00030796 -0.00142644 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.03011013 3.24638439 -3.31072791
|
||
24 -0.00142644 -0.00030796 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.05440887 3.23991763 -3.32383282
|
||
26 0.76429138 -3.54013884 0.00000000 0.00000000 0.00000000
|
||
27 -1.58319822 -0.34180150 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.70502731 0.02549474 -0.02358501
|
||
29 0.34180150 -1.58319822 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.34186340 -1.58348493 0.00000000 0.00000000 0.00000000
|
||
32 -3.54013884 -0.76429138 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.70502731 0.02549474 -0.02358501
|
||
34 -1.58348493 -0.34186340 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.81732322 0.05734800 -0.05340718
|
||
36 0.00000000 0.00000000 -0.39535905 53.85620299 54.53175486
|
||
37 0.00000000 0.00000000 0.05871401 -26.12989188 -26.39090348
|
||
38 0.00000000 0.00000000 0.36120222 -31.69965260 -32.24488199
|
||
39 0.00000000 0.00000000 0.02984148 -15.18828808 -15.24553624
|
||
40 -0.20803303 0.96359298 0.00000000 0.00000000 0.00000000
|
||
41 0.96359298 0.20803303 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.11336199 -0.02985777 -0.03551124
|
||
43 1.36522987 -6.32363966 0.00000000 0.00000000 0.00000000
|
||
44 -6.32363966 -1.36522987 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.91025351 0.11270688 0.13210970
|
||
46 -0.10204817 0.47267926 0.00000000 0.00000000 0.00000000
|
||
47 0.47267926 0.10204817 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.56974679 0.00796656 -0.05693248
|
||
49 0.00000000 0.00000000 0.00777791 3.49606881 3.52768873
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00037993 0.00175982 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00777791 3.49606881 3.52768873
|
||
53 0.00175982 0.00037993 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03637118 3.49772818 3.52209639
|
||
55 0.00000000 0.00000000 -0.03010986 3.24638588 3.31072645
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00030796 -0.00142647 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.03010986 3.24638588 3.31072645
|
||
59 -0.00142647 -0.00030796 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.05440864 3.23991913 3.32383136
|
||
61 -0.76427899 3.54008145 0.00000000 0.00000000 0.00000000
|
||
62 1.58317256 0.34179596 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.70502359 -0.02549475 -0.02358499
|
||
64 -0.34179596 1.58317256 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.34185786 1.58345927 0.00000000 0.00000000 0.00000000
|
||
67 3.54008145 0.76427899 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.70502359 -0.02549475 -0.02358499
|
||
69 1.58345927 0.34185786 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.81731492 -0.05734801 -0.05340714
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49308280 -0.53871101 0.06823088 -0.00047552 0.10004763
|
||
2 -0.01092512 -0.01654553 -0.23628733 0.27670014 0.05280858
|
||
3 0.52552244 0.56388730 1.98213888 -2.23847120 -0.57180507
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||
63 0.00001180 -0.00770465 0.00000000 0.00000000 0.01927150
|
||
64 0.00000000 0.00000000 -0.00150903 0.00001552 0.00000000
|
||
65 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00154125 0.00001585 0.00000000
|
||
67 0.00000000 0.00000000 -0.00003469 -0.00337430 0.00000000
|
||
68 -0.00001180 -0.00770465 0.00000000 0.00000000 0.01927150
|
||
69 0.00000000 0.00000000 -0.00001585 -0.00154125 0.00000000
|
||
70 0.00000000 -0.01687873 0.00000000 0.00000000 0.04422272
|
||
61 62 63 64 65
|
||
1 9.90391723 -10.38445904 3.90229259 0.00000000 0.00000000
|
||
2 -2.27791614 2.29747658 -0.86548922 0.00000000 0.00000000
|
||
3 -6.50890525 6.90317870 -2.57568120 -0.00000000 0.00000000
|
||
4 -2.63754112 2.71222090 -1.05247120 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.08631105 0.94361552
|
||
6 0.00000000 0.00000000 0.00000000 0.94361552 -0.08631105
|
||
7 -0.32312400 0.02712566 0.83177910 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.57778985 -6.31682107
|
||
9 0.00000000 0.00000000 0.00000000 -6.31682107 0.57778985
|
||
10 2.27099206 -0.23212355 -5.71538257 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.04232944 0.46277638
|
||
12 0.00000000 0.00000000 0.00000000 0.46277638 -0.04232944
|
||
13 -0.16554222 -0.00384447 0.39497690 0.00000000 0.00000000
|
||
14 -0.37692796 0.42551552 -0.16681380 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00015894 0.00173765
|
||
17 -0.37692796 0.42551552 -0.16681380 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00173765 -0.00015894
|
||
19 -0.37997425 0.43379566 -0.15047536 0.00000000 0.00000000
|
||
20 0.63615289 -0.67981770 0.26107371 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00012819 -0.00140146
|
||
23 0.63615289 -0.67981770 0.26107371 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00140146 0.00012819
|
||
25 0.63660229 -0.68903432 0.24705875 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.32458759 3.54862887
|
||
27 0.00000000 0.00000000 0.00000000 1.58699508 -0.14515998
|
||
28 -0.57575546 0.06289003 1.44574424 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.14515998 1.58699508
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.14513421 1.58671332
|
||
32 0.00000000 0.00000000 0.00000000 3.54862887 -0.32458759
|
||
33 -0.57575546 0.06289003 1.44574424 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.58671332 -0.14513421
|
||
35 -1.28635446 0.13994373 3.23017793 0.00000000 0.00000000
|
||
36 9.90400676 10.38446100 3.90206073 0.00000000 0.00000000
|
||
37 -2.27793595 -2.29747630 -0.86543786 0.00000000 0.00000000
|
||
38 -6.50896474 -6.90318027 -2.57552737 0.00000000 0.00000000
|
||
39 -2.63756453 -2.71222171 -1.05241043 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.08631273 0.94363392
|
||
41 0.00000000 0.00000000 0.00000000 0.94363392 -0.08631273
|
||
42 0.32312484 0.02710420 -0.83178280 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.57780096 -6.31694257
|
||
44 0.00000000 -0.00000000 0.00000000 -6.31694257 0.57780096
|
||
45 -2.27099767 -0.23197556 5.71540698 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.04233027 0.46278545
|
||
47 0.00000000 0.00000000 0.00000000 0.46278545 -0.04233027
|
||
48 0.16554249 -0.00385477 -0.39497840 0.00000000 0.00000000
|
||
49 -0.37693164 -0.42551601 -0.16680426 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00015894 -0.00173761
|
||
52 -0.37693164 -0.42551601 -0.16680426 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00173761 0.00015894
|
||
54 -0.37997799 -0.43379576 -0.15046573 0.00000000 0.00000000
|
||
55 0.63615876 0.67981807 0.26105855 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00012819 0.00140142
|
||
58 0.63615876 0.67981807 0.26105855 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00140142 -0.00012819
|
||
60 0.63660822 0.68903438 0.24704346 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.32459382 3.54869692
|
||
62 0.00000000 0.00000000 0.00000000 1.58702551 -0.14516277
|
||
63 0.57575689 0.06285258 -1.44575039 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.14516277 1.58702551
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.14513700 1.58674375
|
||
67 0.00000000 0.00000000 0.00000000 3.54869692 -0.32459382
|
||
68 0.57575689 0.06285258 -1.44575039 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.58674375 -0.14513700
|
||
70 1.28635766 0.13986007 -3.23019168 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.47729132 53.85790966 -54.53362438
|
||
2 0.00000000 0.00000000 -0.07687592 -26.13006865 26.39113654
|
||
3 -0.00000000 0.00000000 -0.41432299 -31.69994005 32.24527625
|
||
4 0.00000000 0.00000000 -0.05193074 -15.18889995 15.24620449
|
||
5 0.20786526 -0.95044005 0.00000000 0.00000000 0.00000000
|
||
6 -0.95044005 -0.20786526 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.09943885 0.02984453 -0.03549789
|
||
8 -1.37399479 6.28243347 0.00000000 0.00000000 0.00000000
|
||
9 6.28243347 1.37399479 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.86732971 -0.11267688 0.13206140
|
||
11 0.10256632 -0.46897273 0.00000000 0.00000000 0.00000000
|
||
12 -0.46897273 -0.10256632 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.56563035 -0.00797118 -0.05691706
|
||
14 0.00000000 0.00000000 -0.01127112 3.49597398 -3.52759346
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00038063 0.00174039 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01127112 3.49597398 -3.52759346
|
||
18 0.00174039 0.00038063 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.03968910 3.49763678 -3.52199793
|
||
20 0.00000000 0.00000000 0.03521872 3.24614132 -3.31049499
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00030795 -0.00140809 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.03521872 3.24614132 -3.31049499
|
||
24 -0.00140809 -0.00030795 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.05934455 3.23966843 -3.32360174
|
||
26 0.76965603 -3.51916387 0.00000000 0.00000000 0.00000000
|
||
27 -1.57381793 -0.34420064 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.69543027 0.02549139 -0.02357459
|
||
29 0.34420064 -1.57381793 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.34426230 -1.57409983 0.00000000 0.00000000 0.00000000
|
||
32 -3.51916387 -0.76965603 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.69543027 0.02549139 -0.02357459
|
||
34 -1.57409983 -0.34426230 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.79580906 0.05733522 -0.05338789
|
||
36 0.00000000 0.00000000 -0.47728564 53.85793512 54.53359925
|
||
37 0.00000000 0.00000000 0.07687474 -26.13008096 -26.39112435
|
||
38 0.00000000 0.00000000 0.41431924 -31.69995510 -32.24526147
|
||
39 0.00000000 0.00000000 0.05192919 -15.18890707 -15.24619741
|
||
40 -0.20786143 0.95042254 0.00000000 0.00000000 0.00000000
|
||
41 0.95042254 0.20786143 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.09943640 -0.02984454 -0.03549787
|
||
43 1.37396913 -6.28231613 0.00000000 0.00000000 0.00000000
|
||
44 -6.28231613 -1.37396913 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.86731276 0.11267692 0.13206133
|
||
46 -0.10256444 0.46896413 0.00000000 0.00000000 0.00000000
|
||
47 0.46896413 0.10256444 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.56562918 0.00797115 -0.05691706
|
||
49 0.00000000 0.00000000 0.01127083 3.49597562 3.52759183
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00038064 0.00174043 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01127083 3.49597562 3.52759183
|
||
53 0.00174043 0.00038064 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03968887 3.49763842 3.52199630
|
||
55 0.00000000 0.00000000 -0.03521833 3.24614286 3.31049347
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00030796 -0.00140812 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.03521833 3.24614286 3.31049347
|
||
59 -0.00140812 -0.00030796 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.05934420 3.23966999 3.32360023
|
||
61 -0.76964161 3.51909795 0.00000000 0.00000000 0.00000000
|
||
62 1.57378844 0.34419419 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458
|
||
64 -0.34419419 1.57378844 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.34425585 1.57407035 0.00000000 0.00000000 0.00000000
|
||
67 3.51909795 0.76964161 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458
|
||
69 1.57407035 0.34425585 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.79579947 -0.05733524 -0.05338786
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50735830
|
||
2 -0.49266348
|
||
3 0.22839670
|
||
4 0.26192286
|
||
5 0.42779199
|
||
6 0.47005695
|
||
7 0.47005695
|
||
8 0.48666772
|
||
9 0.48666772
|
||
10 0.57325813
|
||
11 1.12260535
|
||
12 1.13283797
|
||
13 1.75318829
|
||
14 1.81271231
|
||
15 1.81271231
|
||
16 1.83871986
|
||
17 1.83871986
|
||
18 1.93863476
|
||
19 2.06789532
|
||
20 2.06789532
|
||
21 2.06826128
|
||
22 2.06826128
|
||
23 2.06829950
|
||
24 2.06829950
|
||
25 2.06882388
|
||
26 2.06882388
|
||
27 2.07030461
|
||
28 2.09710943
|
||
29 3.03642911
|
||
30 3.07948075
|
||
31 4.37254335
|
||
32 4.41842451
|
||
33 4.41842451
|
||
34 4.44409215
|
||
35 4.44409215
|
||
36 4.55782969
|
||
37 6.05524149
|
||
38 6.05524149
|
||
39 6.05524541
|
||
40 6.05524541
|
||
41 6.05525516
|
||
42 6.05525516
|
||
43 6.05525564
|
||
44 6.05525564
|
||
45 6.05527423
|
||
46 6.05527423
|
||
47 6.05527439
|
||
48 6.05527439
|
||
49 6.05535041
|
||
50 6.05556358
|
||
51 8.12098025
|
||
52 8.12098025
|
||
53 8.12119837
|
||
54 8.12119837
|
||
55 8.12121700
|
||
56 8.12121700
|
||
57 8.12130141
|
||
58 8.12142605
|
||
59 8.12142605
|
||
60 8.12725292
|
||
61 9.62545359
|
||
62 9.65428353
|
||
63 9.67589656
|
||
64 9.69436376
|
||
65 9.69436376
|
||
66 9.70697243
|
||
67 9.70697243
|
||
68 9.76148777
|
||
69 22.23718881
|
||
70 22.63207827
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03025214
|
||
2 0.06716746
|
||
3 0.35368786
|
||
4 0.36102930
|
||
5 0.49152614
|
||
6 0.53600910
|
||
7 0.53600910
|
||
8 0.55347260
|
||
9 0.55347260
|
||
10 0.64303415
|
||
11 1.21626922
|
||
12 1.22895709
|
||
13 1.82474506
|
||
14 1.88206766
|
||
15 1.88206766
|
||
16 1.90732521
|
||
17 1.90732521
|
||
18 2.00175740
|
||
19 2.11277709
|
||
20 2.11277709
|
||
21 2.11309525
|
||
22 2.11309525
|
||
23 2.11312997
|
||
24 2.11312997
|
||
25 2.11361614
|
||
26 2.11361614
|
||
27 2.11541627
|
||
28 2.14394958
|
||
29 3.11278864
|
||
30 3.15475511
|
||
31 4.42187226
|
||
32 4.46689994
|
||
33 4.46689994
|
||
34 4.49213527
|
||
35 4.49213527
|
||
36 4.60405822
|
||
37 6.08698375
|
||
38 6.08698375
|
||
39 6.08698401
|
||
40 6.08698401
|
||
41 6.08699628
|
||
42 6.08699628
|
||
43 6.08699645
|
||
44 6.08699645
|
||
45 6.08701724
|
||
46 6.08701724
|
||
47 6.08701741
|
||
48 6.08701741
|
||
49 6.08709415
|
||
50 6.08729636
|
||
51 8.16519078
|
||
52 8.16519078
|
||
53 8.16540255
|
||
54 8.16540255
|
||
55 8.16542034
|
||
56 8.16542034
|
||
57 8.16552348
|
||
58 8.16562333
|
||
59 8.16562333
|
||
60 8.17139728
|
||
61 9.68589821
|
||
62 9.71607627
|
||
63 9.72102768
|
||
64 9.73753871
|
||
65 9.73753871
|
||
66 9.75000748
|
||
67 9.75000748
|
||
68 9.80395211
|
||
69 22.24919366
|
||
70 22.64417163
|
||
|
||
Total CPU time for UHF = 1.192 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.643 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 | 0.739645 | 20.126757 |
|
||
| 2 | 0.747615 | 20.343630 |
|
||
| 3 | 0.790484 | 21.510162 |
|
||
| 4 | 0.798211 | 21.720418 |
|
||
| 5 | 0.943045 | 25.661556 |
|
||
| 6 | 0.962631 | 26.194537 |
|
||
| 7 | 0.974516 | 26.517942 |
|
||
| 8 | 0.974516 | 26.517942 |
|
||
| 9 | 0.978400 | 26.623617 |
|
||
| 10 | 0.978400 | 26.623617 |
|
||
| 11 | 1.042589 | 28.370281 |
|
||
| 12 | 1.042589 | 28.370281 |
|
||
| 13 | 1.045257 | 28.442889 |
|
||
| 14 | 1.045257 | 28.442889 |
|
||
| 15 | 1.108530 | 30.164627 |
|
||
| 16 | 1.115994 | 30.367736 |
|
||
| 17 | 1.625962 | 44.244690 |
|
||
| 18 | 1.627850 | 44.296066 |
|
||
| 19 | 1.704761 | 46.388896 |
|
||
| 20 | 1.706547 | 46.437503 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.805922 0.823203| 0.023889 -0.709707| 0.964556 0.983640| -13.782880 0.125106|
|
||
| 2| -13.406056 1.827720| 0.009640 -0.828691| 0.964302 0.980685| -13.396760 1.015034|
|
||
| 3| 6.214991 9.624337| -0.167859 -1.065234| 0.993546 0.967379| 6.048215 8.593852|
|
||
| 4| 7.127284 9.824108| -0.135021 -0.913269| 0.994951 0.971585| 6.992945 8.936789|
|
||
| 5| 11.640813 13.375108| -0.257454 -0.528589| 0.991451 0.979951| 11.385560 12.857116|
|
||
| 6| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332|
|
||
| 7| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332|
|
||
| 8| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239|
|
||
| 9| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239|
|
||
| 10| 15.599148 17.497850| -0.365545 -0.714768| 0.987795 0.965561| 15.238065 16.807698|
|
||
| 11| 30.547647 33.096371| -0.508940 -0.248650| 0.800189 0.558093| 30.140399 32.957602|
|
||
| 12| 30.826091 33.441626| -0.590300 -0.569454| 0.804613 0.461998| 30.351128 33.178539|
|
||
| 13| 47.706683 49.653842| -0.666545 -0.795729| 0.919560 0.898378| 47.093755 48.938977|
|
||
| 14| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265|
|
||
| 15| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265|
|
||
| 16| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353|
|
||
| 17| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353|
|
||
| 18| 52.752939 54.470593| -0.938243 -1.175075| 0.719505 0.826176| 52.077868 53.499775|
|
||
| 19| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055|
|
||
| 20| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055|
|
||
| 21| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831|
|
||
| 22| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831|
|
||
| 23| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583|
|
||
| 24| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583|
|
||
| 25| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250|
|
||
| 26| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250|
|
||
| 27| 56.335858 57.563409| -0.599133 -0.669533| 0.801400 0.916497| 55.855713 56.949783|
|
||
| 28| 57.065254 58.339840| -0.576502 -0.903693| 0.673677 0.819813| 56.676878 57.598981|
|
||
| 29| 82.625445 84.703293| -0.379647 -1.148202| 0.282445 0.118103| 82.518215 84.567687|
|
||
| 30| 83.796939 85.845259| 0.756881 0.360384| 0.481662 0.587393| 84.161500 86.056946|
|
||
| 31| 118.982965 120.325273| -0.547353 -0.531245| 0.806840 0.844515| 118.541339 119.876628|
|
||
| 32| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816|
|
||
| 33| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816|
|
||
| 34| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208|
|
||
| 35| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208|
|
||
| 36| 124.024863 125.282805| -0.817538 -0.879085| 0.852169 0.908308| 123.328182 124.484325|
|
||
| 37| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196|
|
||
| 38| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196|
|
||
| 39| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139|
|
||
| 40| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139|
|
||
| 41| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478|
|
||
| 42| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478|
|
||
| 43| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482|
|
||
| 44| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482|
|
||
| 45| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374|
|
||
| 46| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374|
|
||
| 47| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379|
|
||
| 48| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379|
|
||
| 49| 164.774478 165.638269| -0.761848 -0.800356| 0.959765 0.957620| 164.043282 164.871832|
|
||
| 50| 164.780278 165.643771| -0.763029 -0.801145| 0.958701 0.957173| 164.048762 164.876936|
|
||
| 51| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264|
|
||
| 52| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264|
|
||
| 53| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499|
|
||
| 54| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499|
|
||
| 55| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993|
|
||
| 56| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993|
|
||
| 57| 220.991868 222.195211| -2.211687 -2.317130| 0.834216 0.842524| 219.146843 220.242974|
|
||
| 58| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190|
|
||
| 59| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190|
|
||
| 60| 221.153817 222.355046| -2.240248 -2.337090| 0.858058 0.850163| 219.231554 220.368137|
|
||
| 61| 261.921933 263.566715| -2.759664 -2.899797| 0.802426 0.563927| 259.707507 261.931442|
|
||
| 62| 262.706436 264.387902| -2.709486 -2.904329| 0.745647 0.834585| 260.686116 261.963993|
|
||
| 63| 263.294556 264.522637| -1.696379 -1.855666| 0.924539 0.908217| 261.726188 262.837290|
|
||
| 64| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846|
|
||
| 65| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846|
|
||
| 66| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734|
|
||
| 67| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734|
|
||
| 68| 265.623612 266.779125| -1.794223 -1.867019| 0.912198 0.913980| 263.986924 265.072707|
|
||
| 69| 605.104729 605.431397| -0.837919 -0.840930| 0.973000 0.972789| 604.289433 604.613350|
|
||
| 70| 615.850218 616.179295| -1.355562 -1.364594| 0.923727 0.922253| 614.598049 614.920795|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.125106 eV
|
||
UG0W0 HOMO-LUMO gap : 0.125106 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028003 au
|
||
RPA@UG0W0 correlation energy: -0.028320 au
|
||
GM@UG0W0 total energy : -1.053882 au
|
||
GM@UG0W0 correlation energy: -0.054198 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023400 | 0.636739 |
|
||
| 2 | 0.023957 | 0.651912 |
|
||
| 3 | 0.356021 | 9.687818 |
|
||
| 4 | 0.356256 | 9.694230 |
|
||
| 5 | 0.458603 | 12.479233 |
|
||
| 6 | 0.459644 | 12.507556 |
|
||
| 7 | 0.578029 | 15.728976 |
|
||
| 8 | 0.583001 | 15.864261 |
|
||
| 9 | 0.597818 | 16.267444 |
|
||
| 10 | 0.597818 | 16.267444 |
|
||
| 11 | 0.598602 | 16.288795 |
|
||
| 12 | 0.598602 | 16.288795 |
|
||
| 13 | 0.699046 | 19.022006 |
|
||
| 14 | 0.699072 | 19.022720 |
|
||
| 15 | 0.870114 | 23.677021 |
|
||
| 16 | 0.870114 | 23.677021 |
|
||
| 17 | 0.871044 | 23.702306 |
|
||
| 18 | 0.871044 | 23.702306 |
|
||
| 19 | 0.884558 | 24.070060 |
|
||
| 20 | 0.891475 | 24.258271 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.636739 eV f = 0.0000 <S**2> = 0.0032
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.616306
|
||
1A -> 4B = 0.261235
|
||
2A -> 1B = -0.672291
|
||
2A -> 3B = 0.302913
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.651912 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.641966
|
||
1A -> 3B = -0.293221
|
||
2A -> 2B = -0.648304
|
||
2A -> 4B = -0.270572
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.687818 eV f = 0.0000 <S**2> = 0.2597
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.746723
|
||
1A -> 3B = 0.133491
|
||
2A -> 2B = 0.633242
|
||
2A -> 4B = 0.105314
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.694230 eV f = 0.0000 <S**2> = 0.2781
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.642825
|
||
1A -> 4B = -0.136317
|
||
2A -> 1B = -0.725087
|
||
2A -> 3B = -0.177410
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.479233 eV f = 0.0000 <S**2> = 0.9703
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.157355
|
||
1A -> 3B = -0.626720
|
||
1A -> 5B = 0.122985
|
||
2A -> 2B = 0.408216
|
||
2A -> 4B = -0.618555
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.507556 eV f = 0.0000 <S**2> = 0.9379
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.442730
|
||
1A -> 4B = 0.559621
|
||
2A -> 1B = 0.132109
|
||
2A -> 3B = 0.664014
|
||
2A -> 5B = -0.121186
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.728976 eV f = 0.0000 <S**2> = 0.9083
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.392741
|
||
1A -> 10B = 0.430493
|
||
2A -> 3B = 0.399222
|
||
2A -> 5B = 0.697760
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.864261 eV f = 0.0000 <S**2> = 0.8968
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.445250
|
||
1A -> 5B = 0.660142
|
||
2A -> 4B = -0.380777
|
||
2A -> 10B = 0.452696
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.267444 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.613771
|
||
1A -> 9B = 0.255324
|
||
2A -> 6B = 0.728538
|
||
2A -> 7B = 0.148021
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.267444 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.255324
|
||
1A -> 9B = -0.613771
|
||
2A -> 6B = -0.148021
|
||
2A -> 7B = 0.728538
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.288795 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.703019
|
||
2A -> 8B = 0.550682
|
||
2A -> 9B = -0.440355
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.288795 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.703019
|
||
2A -> 8B = -0.440355
|
||
2A -> 9B = -0.550682
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.022006 eV f = 0.0000 <S**2> = 0.8916
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.658352
|
||
1A -> 10B = 0.229267
|
||
2A -> 3B = -0.503441
|
||
2A -> 5B = 0.505268
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.022720 eV f = 0.0000 <S**2> = 0.8936
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.531663
|
||
1A -> 5B = 0.514022
|
||
2A -> 4B = 0.612737
|
||
2A -> 10B = 0.269335
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.677021 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.691912
|
||
1A -> 7B = 0.146143
|
||
2A -> 8B = 0.654822
|
||
2A -> 9B = -0.266497
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.677021 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.146143
|
||
1A -> 7B = -0.691912
|
||
2A -> 8B = -0.266497
|
||
2A -> 9B = -0.654822
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.702306 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.432972
|
||
1A -> 9B = 0.606322
|
||
2A -> 7B = 0.666705
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.702306 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.606322
|
||
1A -> 9B = -0.432972
|
||
2A -> 6B = 0.666705
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.070060 eV f = 0.0000 <S**2> = 0.9951
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.102758
|
||
1A -> 5B = -0.521178
|
||
2A -> 10B = 0.843797
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.258271 eV f = 0.0000 <S**2> = 0.9944
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.866720
|
||
2A -> 3B = 0.105778
|
||
2A -> 5B = 0.481208
|
||
|
||
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 = -0.9996834672
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.465 seconds
|
||
|
||
Total CPU time for QuAcK = 17.249 seconds
|
||
|