2679 lines
195 KiB
Plaintext
2679 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.525232 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 4.5353427011
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------------------
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Nuclear repulsion energy = 0.2204905044
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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
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||
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
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||
Exponents Contraction
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2.0620000000 1.0000000000
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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
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
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
|
||
------------------
|
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Number of shells 20
|
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------------------
|
||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.160 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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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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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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||
| 1 | -0.9838660119 | -0.6371577472 | 1.000000 |
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||
| 2 | -0.9949289828 | -0.6343909709 | 0.021719 |
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||
| 3 | -0.9962491720 | -0.6329386788 | 0.008267 |
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||
| 4 | -0.9964199529 | -0.6323568627 | 0.003122 |
|
||
| 5 | -0.9964429024 | -0.6321317795 | 0.001176 |
|
||
| 6 | -0.9964460443 | -0.6320449007 | 0.000443 |
|
||
| 7 | -0.9964464791 | -0.6320113163 | 0.000167 |
|
||
| 8 | -0.9964465397 | -0.6319983190 | 0.000063 |
|
||
| 9 | -0.9964465482 | -0.6319932862 | 0.000024 |
|
||
| 10 | -0.9964465494 | -0.6319913369 | 0.000009 |
|
||
| 11 | -0.9964465496 | -0.6319905819 | 0.000003 |
|
||
| 12 | -0.9964465496 | -0.6319902894 | 0.000001 |
|
||
| 13 | -0.9964465496 | -0.6319901762 | 0.000001 |
|
||
| 14 | -0.9964465496 | -0.6319901323 | 0.000000 |
|
||
| 15 | -0.9964465496 | -0.6319901153 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4325959056 au
|
||
One-electron a energy: -1.4325959056 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0195711932 au
|
||
Kinetic a energy: 1.0195711932 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4521670988 au
|
||
Potential a energy: -2.4521670988 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2156588516 au
|
||
Two-electron aa energy: 0.2156588516 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8476489669 au
|
||
Hartree aa energy: 0.8476489669 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6319901153 au
|
||
Exchange a energy: -0.6319901153 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2169370540 au
|
||
Nuclear repulsion: 0.2204905044 au
|
||
UHF energy: -0.9964465496 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.766242 eV
|
||
UHF LUMO a energy: 6.651040 eV
|
||
UHF HOMOa-LUMOa gap: 19.417282 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.582729 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 0.69254179 -0.74491878 -0.05371602 0.07237276 0.13063075
|
||
2 -0.00469611 0.00270092 -0.17924199 0.18432179 0.00299947
|
||
3 -0.00437143 0.00073343 1.89089417 -1.91140892 0.03258858
|
||
4 -0.02288457 -0.02122677 -1.28510672 1.79860624 -0.06041355
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00018354 -0.00011822 0.04615740 0.00119396 -0.39097289
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00237008 0.00256936 -0.17067135 -0.01383654 1.40181132
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00374946 0.00400212 0.12539237 0.00720434 -0.87464536
|
||
14 0.00052680 -0.00050602 -0.01679751 0.01730067 0.00102192
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052680 -0.00050602 -0.01679751 0.01730067 0.00102192
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00037477 -0.00051050 -0.01840774 0.01477207 -0.00161615
|
||
20 -0.00034027 -0.00091552 -0.20295866 0.19424943 -0.00485805
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00034027 -0.00091552 -0.20295866 0.19424943 -0.00485805
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00121090 0.00006531 -0.18999693 0.20826129 -0.00472921
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00031961 -0.00025195 0.03034666 0.00146636 -0.25492826
|
||
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 -0.00031961 -0.00025195 0.03034666 0.00146636 -0.25492826
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00054634 -0.00049695 0.06757065 0.00345096 -0.56749930
|
||
36 0.69254147 0.74491922 -0.05371598 -0.07237286 0.13063070
|
||
37 -0.00469609 -0.00270091 -0.17924163 -0.18432216 0.00299958
|
||
38 -0.00437146 -0.00073337 1.89089037 1.91141280 0.03258770
|
||
39 -0.02288464 0.02122661 -1.28510313 -1.79860885 -0.06041282
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00018356 -0.00011817 -0.04615739 0.00119400 0.39097280
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00237016 0.00256920 0.17067131 -0.01383668 -1.40181101
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00374935 0.00400227 -0.12539234 0.00720437 0.87464512
|
||
49 0.00052680 0.00050602 -0.01679747 -0.01730070 0.00102193
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052680 0.00050602 -0.01679747 -0.01730070 0.00102193
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00037477 0.00051050 -0.01840771 -0.01477211 -0.00161614
|
||
55 -0.00034026 0.00091552 -0.20295827 -0.19424985 -0.00485795
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00034026 0.00091552 -0.20295827 -0.19424985 -0.00485795
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00121091 -0.00006531 -0.18999652 -0.20826168 -0.00472911
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00031963 -0.00025192 -0.03034665 0.00146639 0.25492821
|
||
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 0.00031963 -0.00025192 -0.03034665 0.00146639 0.25492821
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00054637 -0.00049688 -0.06757063 0.00345102 0.56749917
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21783910
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09342922
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.79478411
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.76995339
|
||
5 0.51321119 -0.00894071 0.47691102 0.18298965 0.00000000
|
||
6 0.00894071 0.51321119 0.18298965 -0.47691102 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.59009285
|
||
8 -1.85388927 0.03229682 -1.71984568 -0.65990081 0.00000000
|
||
9 -0.03229682 -1.85388927 -0.65990081 1.71984568 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.13676099
|
||
11 1.02681541 -0.01788827 1.01415330 0.38912828 0.00000000
|
||
12 0.01788827 1.02681541 0.38912828 -1.01415330 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.38681420
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00436749
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00250634 0.00004366 0.00269348 0.00103348 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00436749
|
||
18 -0.00004366 -0.00250634 0.00103348 -0.00269348 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01070239
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09268531
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01318108 -0.00022963 -0.01408523 -0.00540447 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09268531
|
||
24 0.00022963 0.01318108 -0.00540447 0.01408523 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04152689
|
||
26 0.74747855 -0.01302191 0.69283678 0.26583987 0.00000000
|
||
27 0.00582357 0.33428257 0.11888720 -0.30984603 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37869111
|
||
29 0.33428257 -0.00582357 0.30984603 0.11888720 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.33542766 -0.00584352 0.30865485 0.11843015 0.00000000
|
||
32 0.01302191 0.74747855 0.26583987 -0.69283678 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37869111
|
||
34 0.00584352 0.33542766 0.11843015 -0.30865485 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84789817
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21783896
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09342913
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.79478363
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.76995332
|
||
40 0.51321084 -0.00894070 -0.47691139 -0.18298980 0.00000000
|
||
41 0.00894070 0.51321084 -0.18298980 0.47691139 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.59009294
|
||
43 -1.85388801 0.03229679 1.71984703 0.65990133 0.00000000
|
||
44 -0.03229679 -1.85388801 0.65990133 -1.71984703 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.13676132
|
||
46 1.02681464 -0.01788825 -1.01415402 -0.38912855 0.00000000
|
||
47 0.01788825 1.02681464 -0.38912855 1.01415402 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.38681436
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00436749
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00250634 -0.00004366 0.00269348 0.00103348 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00436749
|
||
53 0.00004366 0.00250634 0.00103348 -0.00269348 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01070239
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09268524
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01318109 0.00022963 -0.01408521 -0.00540446 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09268524
|
||
59 -0.00022963 -0.01318109 -0.00540446 0.01408521 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04152685
|
||
61 0.74747805 -0.01302190 -0.69283732 -0.26584008 0.00000000
|
||
62 0.00582357 0.33428234 -0.11888730 0.30984627 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37869117
|
||
64 0.33428234 -0.00582357 -0.30984627 -0.11888730 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.33542744 -0.00584352 -0.30865509 -0.11843025 0.00000000
|
||
67 0.01302190 0.74747805 -0.26584008 0.69283732 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37869117
|
||
69 0.00584352 0.33542744 -0.11843025 0.30865509 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84789830
|
||
11 12 13 14 15
|
||
1 -1.98431136 2.03947487 0.00000000 0.00000000 0.00000000
|
||
2 -0.88923267 0.99435551 0.00000000 0.00000000 0.00000000
|
||
3 4.57442108 -4.95950915 0.00000000 0.00000000 0.00000000
|
||
4 -0.39600892 0.65437651 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 1.49474084 -0.15532174 1.58411260
|
||
6 0.00000000 0.00000000 -0.15532174 -1.49474084 -0.01252078
|
||
7 -0.14274819 -0.15642134 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -5.67405436 0.58960321 -6.01460303
|
||
9 0.00000000 0.00000000 0.58960321 5.67405436 0.04753925
|
||
10 0.51656410 0.57389609 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 1.02794609 -0.10681609 1.19338205
|
||
12 0.00000000 0.00000000 -0.10681609 -1.02794609 -0.00943246
|
||
13 -0.17528485 -0.20164221 0.00000000 0.00000000 0.00000000
|
||
14 -0.03628140 0.04625170 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.02468302 0.00256487 0.02538183
|
||
17 -0.03628140 0.04625170 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00256487 0.02468302 -0.00020062
|
||
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52 0.43565688 0.00000000 0.00000000 0.00334636 0.74916359
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53 0.00000000 -0.15253276 -0.84885292 0.00000000 0.00000000
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54 -0.85100581 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.16497413 0.00000000 0.00000000 0.00162704 0.36425146
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56 0.00000000 0.00000000 0.00000000 0.42060135 -0.00187874
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57 0.00000000 -0.40589982 0.07293728 0.00000000 0.00000000
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58 -0.16497413 0.00000000 0.00000000 -0.00162704 -0.36425146
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59 0.00000000 0.07293728 0.40589982 0.00000000 0.00000000
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60 0.43553799 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.05954581 0.01069995 0.00000000 0.00000000
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62 0.00000000 0.00478516 0.02662970 0.00000000 0.00000000
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63 0.03148427 0.00000000 0.00000000 0.00000194 0.00043463
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64 0.00000000 -0.02662970 0.00478516 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00050186 -0.00000224
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66 0.00000000 -0.03340572 0.00600277 0.00000000 0.00000000
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67 0.00000000 0.01069995 0.05954581 0.00000000 0.00000000
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68 0.03148427 0.00000000 0.00000000 -0.00000194 -0.00043463
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69 0.00000000 0.00600277 0.03340572 0.00000000 0.00000000
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70 0.10270501 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.81639645
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.37252737
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.17876459
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.18781574
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5 0.00000000 0.00000000 0.00352138 0.08600105 0.00000000
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6 0.00000000 0.00000000 -0.08600105 0.00352138 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.36369717
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8 0.00000000 0.00000000 -0.00944286 -0.23061868 0.00000000
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9 0.00000000 0.00000000 0.23061868 -0.00944286 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.18984504
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11 0.00000000 0.00000000 0.00242184 0.05914738 0.00000000
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12 0.00000000 0.00000000 -0.05914738 0.00242184 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.37246174
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14 0.00173010 0.74964922 0.00000000 0.00000000 0.43774563
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17 -0.00173010 -0.74964922 0.00000000 0.00000000 0.43774563
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20 -0.00084448 -0.36590999 0.00000000 0.00000000 -0.29769353
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21 0.42251646 -0.00097512 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.01779319 0.43455467 0.00000000
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23 0.00084448 0.36590999 0.00000000 0.00000000 -0.29769353
|
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24 0.00000000 0.00000000 -0.43455467 0.01779319 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.47912634
|
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26 0.00000000 0.00000000 0.00328689 0.08027426 0.00000000
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27 0.00000000 0.00000000 -0.03589974 0.00146994 0.00000000
|
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28 -0.00000169 -0.00073147 0.00000000 0.00000000 0.17704320
|
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29 0.00000000 0.00000000 0.00146994 0.03589974 0.00000000
|
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30 0.00084463 -0.00000195 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00193105 0.04716109 0.00000000
|
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32 0.00000000 0.00000000 -0.08027426 0.00328689 0.00000000
|
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33 0.00000169 0.00073147 0.00000000 0.00000000 0.17704320
|
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34 0.00000000 0.00000000 -0.04716109 0.00193105 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.51343826
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.81639624
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.37252730
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.17876455
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.18781566
|
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40 0.00000000 0.00000000 -0.00352138 -0.08600097 0.00000000
|
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41 0.00000000 0.00000000 0.08600097 -0.00352138 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.36369720
|
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43 0.00000000 0.00000000 0.00944286 0.23061851 0.00000000
|
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44 0.00000000 0.00000000 -0.23061851 0.00944286 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.18984512
|
||
46 0.00000000 0.00000000 -0.00242183 -0.05914731 0.00000000
|
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47 0.00000000 0.00000000 0.05914731 -0.00242183 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.37246174
|
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49 -0.00173014 -0.74966469 0.00000000 0.00000000 -0.43774581
|
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50 0.86563822 -0.00199779 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.03555154 -0.86825867 0.00000000
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52 0.00173014 0.74966469 0.00000000 0.00000000 -0.43774581
|
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53 0.00000000 0.00000000 0.86825867 -0.03555154 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.89552763
|
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55 0.00084449 0.36591751 0.00000000 0.00000000 0.29769361
|
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56 -0.42252515 0.00097514 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.01779322 0.43455543 0.00000000
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58 -0.00084449 -0.36591751 0.00000000 0.00000000 0.29769361
|
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59 0.00000000 0.00000000 -0.43455543 0.01779322 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47912651
|
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61 0.00000000 0.00000000 -0.00328689 -0.08027422 0.00000000
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62 0.00000000 0.00000000 0.03589972 -0.00146994 0.00000000
|
||
63 -0.00000169 -0.00073146 0.00000000 0.00000000 0.17704321
|
||
64 0.00000000 0.00000000 -0.00146994 -0.03589972 0.00000000
|
||
65 0.00084462 -0.00000195 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00193105 -0.04716107 0.00000000
|
||
67 0.00000000 0.00000000 0.08027422 -0.00328689 0.00000000
|
||
68 0.00000169 0.00073146 0.00000000 0.00000000 0.17704321
|
||
69 0.00000000 0.00000000 0.04716107 -0.00193105 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.51343831
|
||
61 62 63 64 65
|
||
1 -8.55675940 10.28738389 0.00000000 -0.00000000 -6.01959633
|
||
2 1.91423335 -2.22421325 0.00000000 0.00000000 1.36645900
|
||
3 5.65215780 -6.95632123 0.00000000 0.00000000 3.98557149
|
||
4 2.28586556 -2.66674658 0.00000000 0.00000000 1.60079826
|
||
5 0.00000000 0.00000000 -0.95197664 0.05936703 0.00000000
|
||
6 0.00000000 0.00000000 -0.05936703 -0.95197664 0.00000000
|
||
7 -0.53406338 -0.11011853 0.00000000 0.00000000 0.91083896
|
||
8 0.00000000 0.00000000 6.34420669 -0.39563650 0.00000000
|
||
9 0.00000000 0.00000000 0.39563650 6.34420669 -0.00000000
|
||
10 3.58767483 0.69967694 0.00000000 -0.00000000 -5.66889477
|
||
11 0.00000000 0.00000000 -0.45434423 0.02833375 0.00000000
|
||
12 0.00000000 0.00000000 -0.02833375 -0.45434423 0.00000000
|
||
13 -0.26833237 -0.10625397 0.00000000 0.00000000 0.42330801
|
||
14 0.33364304 -0.46257682 0.00000000 0.00000000 0.24409010
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01538359 0.00095935 0.00000000
|
||
17 0.33364304 -0.46257682 0.00000000 0.00000000 0.24409010
|
||
18 0.00000000 0.00000000 -0.00095935 -0.01538359 0.00000000
|
||
19 0.38589128 -0.35939659 0.00000000 0.00000000 0.22955705
|
||
20 -0.54249420 0.73798854 0.00000000 0.00000000 -0.40248233
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01540531 -0.00096070 0.00000000
|
||
23 -0.54249420 0.73798854 0.00000000 0.00000000 -0.40248233
|
||
24 0.00000000 0.00000000 0.00096070 0.01540531 0.00000000
|
||
25 -0.58752754 0.63088291 0.00000000 0.00000000 -0.42060426
|
||
26 0.00000000 0.00000000 -3.56964712 0.22260982 0.00000000
|
||
27 0.00000000 0.00000000 -0.09955414 -1.59639472 0.00000000
|
||
28 -0.89474484 -0.15507162 0.00000000 0.00000000 1.40661659
|
||
29 0.00000000 0.00000000 -1.59639472 0.09955414 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.58909647 0.09909900 0.00000000
|
||
32 0.00000000 0.00000000 -0.22260982 -3.56964712 0.00000000
|
||
33 -0.89474484 -0.15507162 0.00000000 0.00000000 1.40661659
|
||
34 0.00000000 0.00000000 -0.09909900 -1.58909647 0.00000000
|
||
35 -2.02072518 -0.39359478 0.00000000 0.00000000 3.12718616
|
||
36 -8.55657505 -10.28752208 0.00000000 -0.00000000 -6.01962230
|
||
37 1.91419347 2.22424413 0.00000000 0.00000000 1.36646466
|
||
38 5.65203307 6.95641248 0.00000000 0.00000000 3.98558911
|
||
39 2.28581786 2.66678352 0.00000000 0.00000000 1.60080487
|
||
40 0.00000000 0.00000000 -0.95196940 0.05936658 0.00000000
|
||
41 0.00000000 0.00000000 -0.05936658 -0.95196940 0.00000000
|
||
42 0.53406459 -0.11010679 0.00000000 0.00000000 -0.91083815
|
||
43 0.00000000 0.00000000 6.34415984 -0.39563358 0.00000000
|
||
44 0.00000000 0.00000000 0.39563358 6.34415984 -0.00000000
|
||
45 -3.58768274 0.69959921 0.00000000 0.00000000 5.66889000
|
||
46 0.00000000 0.00000000 -0.45434058 0.02833352 0.00000000
|
||
47 0.00000000 0.00000000 -0.02833352 -0.45434058 0.00000000
|
||
48 0.26833383 -0.10624816 0.00000000 0.00000000 -0.42330764
|
||
49 0.33363477 0.46258219 0.00000000 0.00000000 0.24409122
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01538376 -0.00095936 0.00000000
|
||
52 0.33363477 0.46258219 0.00000000 0.00000000 0.24409122
|
||
53 0.00000000 0.00000000 0.00095936 0.01538376 0.00000000
|
||
54 0.38588483 0.35940291 0.00000000 0.00000000 0.22955799
|
||
55 -0.54248098 -0.73799725 0.00000000 0.00000000 -0.40248417
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01540547 0.00096071 0.00000000
|
||
58 -0.54248098 -0.73799725 0.00000000 0.00000000 -0.40248417
|
||
59 0.00000000 0.00000000 -0.00096071 -0.01540547 0.00000000
|
||
60 -0.58751619 -0.63089238 0.00000000 0.00000000 -0.42060592
|
||
61 0.00000000 0.00000000 -3.56962102 0.22260819 0.00000000
|
||
62 0.00000000 0.00000000 -0.09955341 -1.59638305 0.00000000
|
||
63 0.89474649 -0.15505226 0.00000000 0.00000000 -1.40661539
|
||
64 0.00000000 0.00000000 -1.59638305 0.09955341 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.58908474 0.09909827 0.00000000
|
||
67 0.00000000 0.00000000 -0.22260819 -3.56962102 0.00000000
|
||
68 0.89474649 -0.15505226 0.00000000 0.00000000 -1.40661539
|
||
69 0.00000000 0.00000000 -0.09909827 -1.58908474 0.00000000
|
||
70 2.02072970 -0.39355117 0.00000000 0.00000000 -3.12718357
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.19611970 54.34141381 -54.65792919
|
||
2 0.00000000 0.00000000 0.27952568 -26.34515098 26.38714163
|
||
3 0.00000000 0.00000000 0.87419116 -31.99683585 32.46395946
|
||
4 0.00000000 0.00000000 0.17506125 -15.33951247 15.22311022
|
||
5 0.35266398 -0.95031251 0.00000000 0.00000000 0.00000000
|
||
6 0.95031251 0.35266398 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.16764559 -0.11236804 -0.03394436
|
||
8 -2.28501038 6.15734542 0.00000000 0.00000000 0.00000000
|
||
9 -6.15734542 -2.28501038 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.09148998 0.38709683 0.10238301
|
||
11 0.17800706 -0.47967002 0.00000000 0.00000000 0.00000000
|
||
12 0.47967002 0.17800706 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.67230235 -0.02052905 0.03598104
|
||
14 0.00000000 0.00000000 0.02211135 3.51970559 -3.51962041
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00780168 0.02102294 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02211135 3.51970559 -3.51962041
|
||
18 -0.02102294 -0.00780168 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07053163 3.49995299 -3.56112795
|
||
20 0.00000000 0.00000000 -0.07009268 3.26811665 -3.37899654
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00747907 -0.02015360 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.07009268 3.26811665 -3.37899654
|
||
24 0.02015360 0.00747907 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.14045492 3.33656837 -3.27802598
|
||
26 1.27296014 -3.43020554 0.00000000 0.00000000 0.00000000
|
||
27 1.53403455 0.56928508 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.73163062 -0.08524730 -0.03338775
|
||
29 0.56928508 -1.53403455 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.57246963 -1.54261585 0.00000000 0.00000000 0.00000000
|
||
32 3.43020554 1.27296014 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.73163062 -0.08524730 -0.03338775
|
||
34 1.54261585 0.57246963 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.89504372 -0.16351725 -0.03627340
|
||
36 0.00000000 0.00000000 1.19611973 54.34138842 54.65795442
|
||
37 0.00000000 0.00000000 -0.27952565 -26.34513872 -26.38715386
|
||
38 0.00000000 0.00000000 -0.87419116 -31.99682077 -32.46397431
|
||
39 0.00000000 0.00000000 -0.17506126 -15.33950540 -15.22311735
|
||
40 -0.35266634 0.95031887 0.00000000 0.00000000 0.00000000
|
||
41 -0.95031887 -0.35266634 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.16764674 0.11236805 -0.03394431
|
||
43 2.28502615 -6.15738790 0.00000000 0.00000000 0.00000000
|
||
44 6.15738790 2.28502615 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.09149734 -0.38709686 0.10238285
|
||
46 -0.17800819 0.47967306 0.00000000 0.00000000 0.00000000
|
||
47 -0.47967306 -0.17800819 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.67230290 0.02052904 0.03598105
|
||
49 0.00000000 0.00000000 -0.02211136 3.51970396 3.51962205
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00780164 0.02102283 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02211136 3.51970396 3.51962205
|
||
53 -0.02102283 -0.00780164 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07053167 3.49995133 3.56112957
|
||
55 0.00000000 0.00000000 0.07009266 3.26811508 3.37899806
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00747903 -0.02015350 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.07009266 3.26811508 3.37899806
|
||
59 0.02015350 0.00747903 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.14045491 3.33656684 3.27802753
|
||
61 -1.27296901 3.43022945 0.00000000 0.00000000 0.00000000
|
||
62 -1.53404525 -0.56928905 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.73163245 0.08524731 -0.03338771
|
||
64 -0.56928905 1.53404525 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.57247358 1.54262649 0.00000000 0.00000000 0.00000000
|
||
67 -3.43022945 -1.27296901 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.73163245 0.08524731 -0.03338771
|
||
69 -1.54262649 -0.57247358 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.89504780 0.16351726 -0.03627333
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49508014 -0.55142824 -0.03494104 0.05299679 0.00000000
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55 0.00205563 0.36409940 0.00000000 0.00000000 -0.29769357
|
||
56 0.42042577 -0.00237364 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.04699396 -0.43022670 0.00000000
|
||
58 -0.00205563 -0.36409940 0.00000000 0.00000000 -0.29769357
|
||
59 0.00000000 0.00000000 0.43022670 -0.04699396 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.47572141
|
||
61 0.00000000 0.00000000 0.00879209 0.08049100 0.00000000
|
||
62 0.00000000 0.00000000 -0.03599667 0.00393194 0.00000000
|
||
63 -0.00000421 -0.00074540 0.00000000 0.00000000 -0.17698579
|
||
64 0.00000000 0.00000000 0.00393194 0.03599667 0.00000000
|
||
65 -0.00086072 0.00000486 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00514532 0.04710510 0.00000000
|
||
67 0.00000000 0.00000000 -0.08049100 0.00879209 0.00000000
|
||
68 0.00000421 0.00074540 0.00000000 0.00000000 -0.17698579
|
||
69 0.00000000 0.00000000 -0.04710510 0.00514532 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.51233355
|
||
61 62 63 64 65
|
||
1 7.21748121 -10.26065977 0.00000000 0.00000000 7.55782937
|
||
2 -1.60724160 2.21389240 0.00000000 0.00000000 -1.70643633
|
||
3 -4.75543569 6.92121350 0.00000000 0.00000000 -4.99104827
|
||
4 -1.93128032 2.66477187 0.00000000 0.00000000 -2.01372727
|
||
5 0.00000000 0.00000000 0.94094811 0.01013193 0.00000000
|
||
6 0.00000000 0.00000000 0.01013193 -0.94094811 0.00000000
|
||
7 0.69145326 0.12385748 0.00000000 0.00000000 -0.77978087
|
||
8 0.00000000 0.00000000 -6.31799965 -0.06803087 0.00000000
|
||
9 0.00000000 0.00000000 -0.06803087 6.31799965 0.00000000
|
||
10 -4.59229349 -0.78893575 0.00000000 0.00000000 4.83412262
|
||
11 0.00000000 0.00000000 0.45186612 0.00486560 0.00000000
|
||
12 0.00000000 0.00000000 0.00486560 -0.45186612 0.00000000
|
||
13 0.34289447 0.11392896 0.00000000 0.00000000 -0.36043640
|
||
14 -0.28085994 0.46255679 0.00000000 0.00000000 -0.30505178
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01531763 0.00016494 0.00000000
|
||
17 -0.28085994 0.46255679 0.00000000 0.00000000 -0.30505178
|
||
18 0.00000000 0.00000000 0.00016494 -0.01531763 0.00000000
|
||
19 -0.33429440 0.36096149 0.00000000 0.00000000 -0.30083789
|
||
20 0.44928163 -0.72906903 0.00000000 0.00000000 0.49508773
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.01530671 -0.00016482 0.00000000
|
||
23 0.44928163 -0.72906903 0.00000000 0.00000000 0.49508773
|
||
24 0.00000000 0.00000000 -0.00016482 0.01530671 0.00000000
|
||
25 0.48941868 -0.62294863 0.00000000 0.00000000 0.52132641
|
||
26 0.00000000 0.00000000 3.55707505 0.03830182 0.00000000
|
||
27 0.00000000 0.00000000 0.01712910 -1.59077232 0.00000000
|
||
28 1.14463823 0.17731195 0.00000000 0.00000000 -1.19933028
|
||
29 0.00000000 0.00000000 1.59077232 0.01712910 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.58353081 0.01705112 0.00000000
|
||
32 0.00000000 0.00000000 0.03830182 -3.55707505 0.00000000
|
||
33 1.14463823 0.17731195 0.00000000 0.00000000 -1.19933028
|
||
34 0.00000000 0.00000000 0.01705112 -1.58353081 0.00000000
|
||
35 2.57538045 0.44288000 0.00000000 0.00000000 -2.66034644
|
||
36 7.21738644 10.26068949 0.00000000 0.00000000 7.55787948
|
||
37 -1.60722112 -2.21389891 0.00000000 0.00000000 -1.70644718
|
||
38 -4.75537168 -6.92123300 0.00000000 0.00000000 -4.99108210
|
||
39 -1.93125584 -2.66477986 0.00000000 0.00000000 -2.01374017
|
||
40 0.00000000 0.00000000 0.94093992 0.01013184 0.00000000
|
||
41 0.00000000 0.00000000 0.01013184 -0.94093992 0.00000000
|
||
42 -0.69145329 0.12384745 0.00000000 0.00000000 0.77978049
|
||
43 0.00000000 0.00000000 -6.31794632 -0.06803029 0.00000000
|
||
44 0.00000000 0.00000000 -0.06803029 6.31794632 0.00000000
|
||
45 4.59229398 -0.78887082 0.00000000 0.00000000 -4.83412054
|
||
46 0.00000000 0.00000000 0.45186197 0.00486555 0.00000000
|
||
47 0.00000000 0.00000000 0.00486555 -0.45186197 0.00000000
|
||
48 -0.34289487 0.11392412 0.00000000 0.00000000 0.36043638
|
||
49 -0.28085571 -0.46255789 0.00000000 0.00000000 -0.30505400
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01531782 -0.00016494 0.00000000
|
||
52 -0.28085571 -0.46255789 0.00000000 0.00000000 -0.30505400
|
||
53 0.00000000 0.00000000 -0.00016494 0.01531782 0.00000000
|
||
54 -0.33429105 -0.36096309 0.00000000 0.00000000 -0.30083968
|
||
55 0.44927490 0.72907076 0.00000000 0.00000000 0.49509127
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.01530689 0.00016482 0.00000000
|
||
58 0.44927490 0.72907076 0.00000000 0.00000000 0.49509127
|
||
59 0.00000000 0.00000000 0.00016482 -0.01530689 0.00000000
|
||
60 0.48941285 0.62295059 0.00000000 0.00000000 0.52132952
|
||
61 0.00000000 0.00000000 3.55704532 0.03830150 0.00000000
|
||
62 0.00000000 0.00000000 0.01712895 -1.59075903 0.00000000
|
||
63 -1.14463821 0.17729580 0.00000000 0.00000000 1.19932970
|
||
64 0.00000000 0.00000000 1.59075903 0.01712895 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.58351744 0.01705098 0.00000000
|
||
67 0.00000000 0.00000000 0.03830150 -3.55704532 0.00000000
|
||
68 -1.14463821 0.17729580 0.00000000 0.00000000 1.19932970
|
||
69 0.00000000 0.00000000 0.01705098 -1.58351744 0.00000000
|
||
70 -2.57538080 0.44284384 0.00000000 0.00000000 2.66034535
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.33273152 54.34334024 -54.65982708
|
||
2 0.00000000 0.00000000 0.30848021 -26.34537851 26.38737274
|
||
3 0.00000000 -0.00000000 0.96431502 -31.99726065 32.46438512
|
||
4 0.00000000 0.00000000 0.21192853 -15.34018394 15.22379791
|
||
5 0.40055466 -0.91667671 0.00000000 0.00000000 0.00000000
|
||
6 0.91667671 0.40055466 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.15192190 -0.11239787 -0.03388520
|
||
8 -2.61383968 5.98182015 0.00000000 0.00000000 0.00000000
|
||
9 -5.98182015 -2.61383968 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.03879269 0.38720182 0.10216384
|
||
11 0.20334394 -0.46535635 0.00000000 0.00000000 0.00000000
|
||
12 0.46535635 0.20334394 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.66572725 -0.02054473 0.03602490
|
||
14 0.00000000 0.00000000 0.02863355 3.51960682 -3.51951413
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00888926 0.02034324 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02863355 3.51960682 -3.51951413
|
||
18 -0.02034324 -0.00888926 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07513953 3.49984397 -3.56104071
|
||
20 0.00000000 0.00000000 -0.07933072 3.26788354 -3.37877302
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00851577 -0.01948850 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.07933072 3.26788354 -3.37877302
|
||
24 0.01948850 0.00851577 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.14749536 3.33633678 -3.27780142
|
||
26 1.45706029 -3.33450927 0.00000000 0.00000000 0.00000000
|
||
27 1.49123788 0.65161717 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.72008588 -0.08527382 -0.03334552
|
||
29 0.65161717 -1.49123788 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.65524482 -1.49953980 0.00000000 0.00000000 0.00000000
|
||
32 3.33450927 1.45706029 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.72008588 -0.08527382 -0.03334552
|
||
34 1.49953980 0.65524482 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.86837495 -0.16355981 -0.03617180
|
||
36 0.00000000 0.00000000 1.33273211 54.34331401 54.65985316
|
||
37 0.00000000 0.00000000 -0.30848030 -26.34536585 -26.38738539
|
||
38 0.00000000 0.00000000 -0.96431538 -31.99724506 -32.46440047
|
||
39 0.00000000 0.00000000 -0.21192870 -15.34017663 -15.22380527
|
||
40 -0.40055773 0.91668372 0.00000000 0.00000000 0.00000000
|
||
41 -0.91668372 -0.40055773 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.15192317 0.11239788 -0.03388515
|
||
43 2.61386029 -5.98186732 0.00000000 0.00000000 0.00000000
|
||
44 5.98186732 2.61386029 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.03880091 -0.38720185 0.10216367
|
||
46 -0.20334541 0.46535972 0.00000000 0.00000000 0.00000000
|
||
47 -0.46535972 -0.20334541 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.66572786 0.02054471 0.03602491
|
||
49 0.00000000 0.00000000 -0.02863358 3.51960513 3.51951582
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00888921 0.02034313 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02863358 3.51960513 3.51951582
|
||
53 -0.02034313 -0.00888921 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07513960 3.49984226 3.56104239
|
||
55 0.00000000 0.00000000 0.07933073 3.26788191 3.37877459
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00851572 -0.01948838 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.07933073 3.26788191 3.37877459
|
||
59 0.01948838 0.00851572 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.14749538 3.33633521 3.27780302
|
||
61 -1.45707190 3.33453583 0.00000000 0.00000000 0.00000000
|
||
62 -1.49124976 -0.65162236 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.72008793 0.08527383 -0.03334548
|
||
64 -0.65162236 1.49124976 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.65524998 1.49955163 0.00000000 0.00000000 0.00000000
|
||
67 -3.33453583 -1.45707190 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.72008793 0.08527383 -0.03334548
|
||
69 -1.49955163 -0.65524998 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.86837953 0.16355982 -0.03617173
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.53212743
|
||
2 -0.46915076
|
||
3 0.24442120
|
||
4 0.25824379
|
||
5 0.41323053
|
||
6 0.43264536
|
||
7 0.43264536
|
||
8 0.52863168
|
||
9 0.52863168
|
||
10 0.73576782
|
||
11 1.08108411
|
||
12 1.17345670
|
||
13 1.79029100
|
||
14 1.79029100
|
||
15 1.84738898
|
||
16 1.84738898
|
||
17 1.85726661
|
||
18 1.93760003
|
||
19 1.96480214
|
||
20 2.02937622
|
||
21 2.02937622
|
||
22 2.06288086
|
||
23 2.06288086
|
||
24 2.07404216
|
||
25 2.07404216
|
||
26 2.15418259
|
||
27 2.15418259
|
||
28 2.53620287
|
||
29 3.08896010
|
||
30 3.09239188
|
||
31 4.41967746
|
||
32 4.41967746
|
||
33 4.46035543
|
||
34 4.46035543
|
||
35 4.47714486
|
||
36 4.59629457
|
||
37 6.05521600
|
||
38 6.05521600
|
||
39 6.05556242
|
||
40 6.05578033
|
||
41 6.05578033
|
||
42 6.05639865
|
||
43 6.05639865
|
||
44 6.05640098
|
||
45 6.05640098
|
||
46 6.05642299
|
||
47 6.05642299
|
||
48 6.06185478
|
||
49 6.06185478
|
||
50 6.10236504
|
||
51 8.04471277
|
||
52 8.08851897
|
||
53 8.08851897
|
||
54 8.11943690
|
||
55 8.11943690
|
||
56 8.12672480
|
||
57 8.12672480
|
||
58 8.17113919
|
||
59 8.17113919
|
||
60 8.41682008
|
||
61 9.65084692
|
||
62 9.65858872
|
||
63 9.69653644
|
||
64 9.69653644
|
||
65 9.70009713
|
||
66 9.71770748
|
||
67 9.71770748
|
||
68 9.82213164
|
||
69 22.45260141
|
||
70 22.73832064
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02141491
|
||
2 0.09015747
|
||
3 0.34567718
|
||
4 0.36670702
|
||
5 0.49886268
|
||
6 0.49886268
|
||
7 0.50205916
|
||
8 0.59660690
|
||
9 0.59660690
|
||
10 0.79978366
|
||
11 1.18504944
|
||
12 1.26307085
|
||
13 1.86122536
|
||
14 1.86122536
|
||
15 1.91439517
|
||
16 1.91439517
|
||
17 1.92473489
|
||
18 2.00395077
|
||
19 2.01353342
|
||
20 2.07582188
|
||
21 2.07582188
|
||
22 2.10809261
|
||
23 2.10809261
|
||
24 2.11914799
|
||
25 2.11914799
|
||
26 2.19979745
|
||
27 2.19979745
|
||
28 2.58113566
|
||
29 3.16292539
|
||
30 3.16839956
|
||
31 4.46870679
|
||
32 4.46870679
|
||
33 4.50870829
|
||
34 4.50870829
|
||
35 4.52401112
|
||
36 4.64387649
|
||
37 6.08737151
|
||
38 6.08737151
|
||
39 6.08779408
|
||
40 6.08783845
|
||
41 6.08783845
|
||
42 6.08842194
|
||
43 6.08842194
|
||
44 6.08843819
|
||
45 6.08843819
|
||
46 6.08846111
|
||
47 6.08846111
|
||
48 6.09380857
|
||
49 6.09380857
|
||
50 6.13415151
|
||
51 8.09006950
|
||
52 8.13353465
|
||
53 8.13353465
|
||
54 8.16416755
|
||
55 8.16416755
|
||
56 8.17138684
|
||
57 8.17138684
|
||
58 8.21547328
|
||
59 8.21547328
|
||
60 8.45957674
|
||
61 9.70581230
|
||
62 9.72083035
|
||
63 9.74022696
|
||
64 9.74022696
|
||
65 9.75135377
|
||
66 9.76114828
|
||
67 9.76114828
|
||
68 9.86479635
|
||
69 22.46489634
|
||
70 22.75065185
|
||
|
||
Total CPU time for UHF = 1.235 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.792 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 | 0.731241 | 19.898092 |
|
||
| 2 | 0.742600 | 20.207180 |
|
||
| 3 | 0.808741 | 22.006962 |
|
||
| 4 | 0.814445 | 22.162178 |
|
||
| 5 | 0.915668 | 24.916582 |
|
||
| 6 | 0.923740 | 25.136239 |
|
||
| 7 | 0.923740 | 25.136239 |
|
||
| 8 | 0.978830 | 26.635312 |
|
||
| 9 | 0.978830 | 26.635312 |
|
||
| 10 | 0.986945 | 26.856150 |
|
||
| 11 | 1.056727 | 28.755013 |
|
||
| 12 | 1.056727 | 28.755013 |
|
||
| 13 | 1.094276 | 29.776762 |
|
||
| 14 | 1.094276 | 29.776762 |
|
||
| 15 | 1.243730 | 33.843609 |
|
||
| 16 | 1.296132 | 35.269558 |
|
||
| 17 | 1.586229 | 43.163478 |
|
||
| 18 | 1.627254 | 44.279836 |
|
||
| 19 | 1.706654 | 46.440421 |
|
||
| 20 | 1.748979 | 47.592138 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.479925 0.582729| 0.086909 -0.819214| 0.962358 0.981080| -14.396287 -0.220985|
|
||
| 2| -12.766242 2.453310| 0.006940 -0.807148| 0.964450 0.981069| -12.759549 1.661442|
|
||
| 3| 6.651040 9.406355| -0.157440 -0.869880| 0.994118 0.973388| 6.494525 8.559624|
|
||
| 4| 7.027171 9.978606| -0.135850 -1.039299| 0.994870 0.968001| 6.892018 8.972564|
|
||
| 5| 11.244575 13.574745| -0.391047 -0.577981| 0.987016 0.979295| 10.858606 13.008731|
|
||
| 6| 11.772880 13.574745| -0.301842 -0.577981| 0.990092 0.979295| 11.474029 13.008731|
|
||
| 7| 11.772880 13.661726| -0.301842 -0.785189| 0.990092 0.971917| 11.474029 12.898587|
|
||
| 8| 14.384801 16.234501| -0.339806 -0.647812| 0.988955 0.974072| 14.048748 15.603484|
|
||
| 9| 14.384801 16.234501| -0.339806 -0.647812| 0.988955 0.974072| 14.048748 15.603484|
|
||
| 10| 20.021262 21.763222| -0.461432 -0.891938| 0.982844 0.873870| 19.567747 20.983783|
|
||
| 11| 29.417797 32.246838| 0.281111 2.794422| 0.231064 0.052904| 29.482751 32.394675|
|
||
| 12| 31.931383 34.369909| -0.503163 -0.254038| 0.582645 0.292653| 31.638218 34.295563|
|
||
| 13| 48.716300 50.646522| -0.810202 -0.975057| 0.901675 0.879136| 47.985761 49.789314|
|
||
| 14| 48.716300 50.646522| -0.810202 -0.975057| 0.901675 0.879136| 47.985761 49.789314|
|
||
| 15| 50.270015 52.093346| -0.797159 -0.964208| 0.892102 0.870037| 49.558867 51.254449|
|
||
| 16| 50.270015 52.093346| -0.797159 -0.964208| 0.892102 0.870037| 49.558867 51.254449|
|
||
| 17| 50.538799 52.374704| -0.904802 -1.003455| 0.859954 0.653414| 49.760711 51.719032|
|
||
| 18| 52.724782 54.530278| -0.878942 -0.601100| 0.852017 0.579831| 51.975908 54.181741|
|
||
| 19| 53.464990 54.791035| -0.686693 -0.929335| 0.627763 0.689383| 53.033909 54.150367|
|
||
| 20| 55.222140 56.485991| -0.435899 -0.524920| 0.907870 0.905004| 54.826400 56.010936|
|
||
| 21| 55.222140 56.485991| -0.435899 -0.524920| 0.907870 0.905004| 54.826400 56.010936|
|
||
| 22| 56.133847 57.364122| -0.569597 -0.669565| 0.953735 0.948793| 55.590602 56.728843|
|
||
| 23| 56.133847 57.364122| -0.569597 -0.669565| 0.953735 0.948793| 55.590602 56.728843|
|
||
| 24| 56.437562 57.664954| -0.572983 -0.673227| 0.952480 0.947371| 55.891806 57.027158|
|
||
| 25| 56.437562 57.664954| -0.572983 -0.673227| 0.952480 0.947371| 55.891806 57.027158|
|
||
| 26| 58.618294 59.859538| -0.691046 -0.850521| 0.729213 0.893524| 58.114374 59.099577|
|
||
| 27| 58.618294 59.859538| -0.691046 -0.850521| 0.729213 0.893524| 58.114374 59.099577|
|
||
| 28| 69.013595 70.236279| -1.415832 -1.855173| 0.816985 0.373591| 67.856882 69.543203|
|
||
| 29| 84.054886 86.067584| -0.588576 -1.057717| 0.328137 0.163711| 83.861752 85.894424|
|
||
| 30| 84.148269 86.216543| 0.120555 -0.545660| 0.249125 0.532922| 84.178302 85.925749|
|
||
| 31| 120.265549 121.599705| -0.571432 -0.651598| 0.816647 0.827553| 119.798892 121.060473|
|
||
| 32| 120.265549 121.599705| -0.571432 -0.651598| 0.816647 0.827553| 119.798892 121.060473|
|
||
| 33| 121.372453 122.688202| -0.663593 -0.737717| 0.761663 0.808232| 120.867019 122.091955|
|
||
| 34| 121.372453 122.688202| -0.663593 -0.737717| 0.761663 0.808232| 120.867019 122.091955|
|
||
| 35| 121.829317 123.104613| -0.128025 -0.491214| 0.525367 0.417678| 121.762057 122.899444|
|
||
| 36| 125.071546 126.366316| -0.677941 -0.734122| 0.913724 0.900650| 124.452095 125.705129|
|
||
| 37| 164.770820 165.645816| -0.737809 -0.809935| 0.890437 0.886330| 164.113847 164.927946|
|
||
| 38| 164.770820 165.645816| -0.737809 -0.809935| 0.890437 0.886330| 164.113847 164.927946|
|
||
| 39| 164.780247 165.657315| -0.708470 -0.742790| 0.956261 0.954804| 164.102764 164.948096|
|
||
| 40| 164.786176 165.658522| -0.775782 -0.814664| 0.959417 0.957212| 164.041878 164.878716|
|
||
| 41| 164.786176 165.658522| -0.775782 -0.814664| 0.959417 0.957212| 164.041878 164.878716|
|
||
| 42| 164.803002 165.674400| -0.775908 -0.815477| 0.959986 0.957156| 164.058141 164.893861|
|
||
| 43| 164.803002 165.674400| -0.775908 -0.815477| 0.959986 0.957156| 164.058141 164.893861|
|
||
| 44| 164.803065 165.674842| -0.776669 -0.815166| 0.959352 0.957803| 164.057967 164.894074|
|
||
| 45| 164.803065 165.674842| -0.776669 -0.815166| 0.959352 0.957803| 164.057967 164.894074|
|
||
| 46| 164.803664 165.675465| -0.775866 -0.815120| 0.959982 0.957799| 164.058846 164.894745|
|
||
| 47| 164.803664 165.675465| -0.775866 -0.815120| 0.959982 0.957799| 164.058846 164.894745|
|
||
| 48| 164.951470 165.820977| -0.760426 -0.796948| 0.955261 0.953055| 164.225065 165.061442|
|
||
| 49| 164.951470 165.820977| -0.760426 -0.796948| 0.955261 0.953055| 164.225065 165.061442|
|
||
| 50| 166.053811 166.918765| -0.811239 -0.835040| 0.920292 0.944258| 165.307235 166.130271|
|
||
| 51| 218.907785 220.142004| -1.758123 -1.833422| 0.881908 0.881968| 217.357282 218.524985|
|
||
| 52| 220.099812 221.324751| -2.025421 -2.126087| 0.791311 0.847601| 218.497074 219.522678|
|
||
| 53| 220.099812 221.324751| -2.025421 -2.126087| 0.791311 0.847601| 218.497074 219.522678|
|
||
| 54| 220.941132 222.158315| -2.201633 -2.297595| 0.868666 0.861808| 219.028647 220.178228|
|
||
| 55| 220.941132 222.158315| -2.201633 -2.297595| 0.868666 0.861808| 219.028647 220.178228|
|
||
| 56| 221.139446 222.354762| -2.228164 -2.325491| 0.865449 0.858317| 219.211083 220.358753|
|
||
| 57| 221.139446 222.354762| -2.228164 -2.325491| 0.865449 0.858317| 219.211083 220.358753|
|
||
| 58| 222.348023 223.554415| -2.308559 -2.406914| 0.842804 0.826701| 220.402360 221.564617|
|
||
| 59| 222.348023 223.554415| -2.308559 -2.406914| 0.842804 0.826701| 220.402360 221.564617|
|
||
| 60| 229.033340 230.196808| -4.657964 -6.186100| 0.223262 0.116679| 227.993396 229.475023|
|
||
| 61| 262.612921 264.108605| -2.344413 -2.219306| 0.874192 0.881379| 260.563455 262.152556|
|
||
| 62| 262.823586 264.517267| -2.708097 -2.921521| 0.711952 0.716263| 260.895550 262.424690|
|
||
| 63| 263.856196 265.045076| -1.680951 -1.746659| 0.912062 0.915080| 262.323065 263.446744|
|
||
| 64| 263.856196 265.045076| -1.680951 -1.746659| 0.912062 0.915080| 262.323065 263.446744|
|
||
| 65| 263.953087 265.347852| -2.124019 -2.549246| 0.690285 0.485603| 262.486909 264.109930|
|
||
| 66| 264.432289 265.614374| -1.725339 -1.770929| 0.868099 0.827776| 262.934524 264.148441|
|
||
| 67| 264.432289 265.614374| -1.725339 -1.770929| 0.868099 0.827776| 262.934524 264.148441|
|
||
| 68| 267.273816 268.434782| -1.845401 -1.923375| 0.914462 0.909151| 265.586266 266.686143|
|
||
| 69| 610.966404 611.300966| -0.907780 -0.911177| 0.970446 0.970222| 610.085453 610.416922|
|
||
| 70| 618.741220 619.076770| -1.222315 -1.228823| 0.945671 0.944999| 617.585312 617.915533|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.220985 eV
|
||
UG0W0 HOMO-LUMO gap : -0.220985 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.025089 au
|
||
RPA@UG0W0 correlation energy: -0.028643 au
|
||
GM@UG0W0 total energy : -1.051248 au
|
||
GM@UG0W0 correlation energy: -0.054801 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.013809 | 0.375754 |
|
||
| 2 | 0.024537 | 0.667674 |
|
||
| 3 | 0.312850 | 8.513080 |
|
||
| 4 | 0.326460 | 8.883439 |
|
||
| 5 | 0.451686 | 12.291007 |
|
||
| 6 | 0.452468 | 12.312277 |
|
||
| 7 | 0.576828 | 15.696301 |
|
||
| 8 | 0.576828 | 15.696301 |
|
||
| 9 | 0.596247 | 16.224700 |
|
||
| 10 | 0.597783 | 16.266504 |
|
||
| 11 | 0.597783 | 16.266504 |
|
||
| 12 | 0.626475 | 17.047255 |
|
||
| 13 | 0.640243 | 17.421892 |
|
||
| 14 | 0.647359 | 17.615531 |
|
||
| 15 | 0.819449 | 22.298337 |
|
||
| 16 | 0.819449 | 22.298337 |
|
||
| 17 | 0.844068 | 22.968270 |
|
||
| 18 | 0.844068 | 22.968270 |
|
||
| 19 | 0.949733 | 25.843544 |
|
||
| 20 | 1.002121 | 27.269099 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.375754 eV f = 0.0000 <S**2> = 0.0056
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.490385
|
||
1A -> 4B = 0.255845
|
||
2A -> 1B = 0.779976
|
||
2A -> 3B = -0.270944
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.667674 eV f = 0.0000 <S**2> = 1.9965
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.663189
|
||
1A -> 3B = -0.249829
|
||
2A -> 2B = -0.627503
|
||
2A -> 4B = 0.303589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.513080 eV f = 0.0000 <S**2> = 0.1797
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.695025
|
||
1A -> 7B = 0.154265
|
||
2A -> 2B = 0.693214
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.883439 eV f = 0.0000 <S**2> = 0.2078
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.745498
|
||
1A -> 4B = 0.209241
|
||
2A -> 1B = -0.595044
|
||
2A -> 3B = -0.102432
|
||
2A -> 7B = -0.181793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.291007 eV f = 0.0000 <S**2> = 0.9729
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.372359
|
||
1A -> 4B = -0.462259
|
||
2A -> 1B = 0.189283
|
||
2A -> 3B = 0.766029
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.312277 eV f = 0.0000 <S**2> = 0.9990
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.260800
|
||
1A -> 3B = 0.560596
|
||
2A -> 2B = -0.306275
|
||
2A -> 4B = -0.708843
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.696301 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.445486
|
||
1A -> 9B = -0.115761
|
||
2A -> 5B = -0.869206
|
||
2A -> 6B = -0.167177
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.696301 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.115761
|
||
1A -> 9B = -0.445486
|
||
2A -> 5B = 0.167177
|
||
2A -> 6B = -0.869206
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.224700 eV f = 0.0000 <S**2> = 0.9580
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.224253
|
||
1A -> 10B = -0.233363
|
||
2A -> 7B = 0.939209
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.266504 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.684343
|
||
1A -> 6B = 0.334538
|
||
2A -> 8B = -0.595346
|
||
2A -> 9B = 0.245045
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.266504 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.334538
|
||
1A -> 6B = -0.684343
|
||
2A -> 8B = -0.245045
|
||
2A -> 9B = -0.595346
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.047255 eV f = 0.0000 <S**2> = 0.9775
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.635532
|
||
1A -> 7B = -0.537359
|
||
2A -> 2B = 0.147924
|
||
2A -> 4B = 0.500623
|
||
2A -> 10B = 0.153320
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.421892 eV f = 0.0000 <S**2> = 0.8727
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.119211
|
||
1A -> 4B = -0.805808
|
||
2A -> 3B = -0.564800
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.615531 eV f = 0.0000 <S**2> = 0.8632
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.454738
|
||
1A -> 7B = -0.757127
|
||
2A -> 4B = -0.356638
|
||
2A -> 10B = 0.282364
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.298337 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.640035
|
||
2A -> 8B = -0.746718
|
||
2A -> 9B = -0.154345
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.298337 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.640035
|
||
2A -> 8B = -0.154345
|
||
2A -> 9B = 0.746718
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 22.968270 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.885140
|
||
2A -> 5B = 0.461765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 22.968270 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.885140
|
||
2A -> 6B = -0.461765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.843544 eV f = 0.0000 <S**2> = 0.9969
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.317894
|
||
2A -> 10B = -0.936397
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 27.269099 eV f = 0.0000 <S**2> = 0.9971
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.956169
|
||
2A -> 7B = -0.239586
|
||
2A -> 11B = 0.115741
|
||
|
||
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 = -0.9964465496
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.469 seconds
|
||
|
||
Total CPU time for QuAcK = 17.657 seconds
|
||
|