2684 lines
195 KiB
Plaintext
2684 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.361552 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 3.1180481070
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------------------
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Nuclear repulsion energy = 0.3207134610
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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
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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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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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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.099 seconds
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Lowdin orthogonalization
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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 | -0.9567886714 | -0.6787992642 | 1.000000 |
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| 2 | -0.9722001235 | -0.6599943581 | 0.024698 |
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| 3 | -0.9740134116 | -0.6528140801 | 0.008790 |
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||
| 4 | -0.9742551533 | -0.6501699861 | 0.003240 |
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||
| 5 | -0.9742919459 | -0.6492008079 | 0.001243 |
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||
| 6 | -0.9742982855 | -0.6488444304 | 0.000498 |
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||
| 7 | -0.9742994908 | -0.6487127428 | 0.000215 |
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||
| 8 | -0.9742997359 | -0.6486638375 | 0.000096 |
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||
| 9 | -0.9742997878 | -0.6486455898 | 0.000043 |
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||
| 10 | -0.9742997991 | -0.6486387522 | 0.000020 |
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||
| 11 | -0.9742998015 | -0.6486361801 | 0.000009 |
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||
| 12 | -0.9742998021 | -0.6486352093 | 0.000004 |
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||
| 13 | -0.9742998022 | -0.6486348418 | 0.000002 |
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||
| 14 | -0.9742998022 | -0.6486347022 | 0.000001 |
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||
| 15 | -0.9742998022 | -0.6486346491 | 0.000000 |
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||
| 16 | -0.9742998022 | -0.6486346289 | 0.000000 |
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||
| 17 | -0.9742998022 | -0.6486346212 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.5827853661 au
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One-electron a energy: -1.5827853661 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.0815785372 au
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||
Kinetic a energy: 1.0815785372 au
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||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.6643639033 au
|
||
Potential a energy: -2.6643639033 au
|
||
Potential b energy: 0.0000000000 au
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||
-------------------------------------------------
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Two-electron energy: 0.2877721029 au
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||
Two-electron aa energy: 0.2877721029 au
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||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9364067240 au
|
||
Hartree aa energy: 0.9364067240 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6486346212 au
|
||
Exchange a energy: -0.6486346212 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
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||
Electronic energy: -1.2950132632 au
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||
Nuclear repulsion: 0.3207134610 au
|
||
UHF energy: -0.9742998022 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -11.162646 eV
|
||
UHF LUMO a energy: 6.176565 eV
|
||
UHF HOMOa-LUMOa gap: 17.339212 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.120958 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 0.000002 0.000002
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.70141910 -0.76598471 0.09365865 0.00204514 0.00000000
|
||
2 -0.00402734 -0.00016214 0.17478945 0.18830673 0.00000000
|
||
3 -0.02193964 -0.02030054 -1.79710617 -1.85531151 0.00000000
|
||
4 -0.07033835 -0.11208077 1.19978475 2.20606457 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33771508
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.32429843
|
||
7 -0.00392200 0.00057738 -0.06019378 0.08927636 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.21461311
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.16635931
|
||
10 0.02085639 0.00626505 0.21676741 -0.33023413 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.67090675
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.64425316
|
||
13 0.00164406 0.01152281 -0.11494964 0.13496191 0.00000000
|
||
14 0.00047364 -0.00055632 0.01683678 0.01462060 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063065
|
||
17 0.00047364 -0.00055632 0.01683678 0.01462060 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00060560
|
||
19 0.00065845 -0.00030819 0.01542739 0.01704933 0.00000000
|
||
20 0.00037734 -0.00131694 0.18772845 0.19189093 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00381020
|
||
23 0.00037734 -0.00131694 0.18772845 0.19189093 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00365883
|
||
25 0.00364455 0.00042715 0.20357749 0.17787817 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.49249657
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.21150109
|
||
28 -0.00325023 -0.00044754 -0.03661035 0.06008129 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22025116
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.21812239
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.47293081
|
||
33 -0.00325023 -0.00044754 -0.03661035 0.06008129 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.20945688
|
||
35 -0.00636446 -0.00048423 -0.08647705 0.12940511 0.00000000
|
||
36 0.70141999 0.76598429 0.09365911 -0.00204502 0.00000000
|
||
37 -0.00402730 0.00016213 0.17478997 -0.18830618 0.00000000
|
||
38 -0.02193949 0.02030108 -1.79711142 1.85530601 0.00000000
|
||
39 -0.07033886 0.11208014 1.19979121 -2.20606100 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.33771505
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.32429840
|
||
42 0.00392199 0.00057727 0.06019355 0.08927648 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.21461300
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.16635920
|
||
45 -0.02085639 0.00626543 -0.21676655 -0.33023460 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.67090666
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.64425307
|
||
48 -0.00164419 0.01152245 0.11494933 0.13496218 0.00000000
|
||
49 0.00047364 0.00055631 0.01683682 -0.01462055 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00063065
|
||
52 0.00047364 0.00055631 0.01683682 -0.01462055 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060560
|
||
54 0.00065845 0.00030818 0.01542744 -0.01704928 0.00000000
|
||
55 0.00037734 0.00131689 0.18772899 -0.19189035 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381020
|
||
58 0.00037734 0.00131689 0.18772899 -0.19189035 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00365883
|
||
60 0.00364456 -0.00042719 0.20357799 -0.17787753 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.49249652
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.21150107
|
||
63 0.00325022 -0.00044761 0.03661019 0.06008137 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.22025114
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.21812237
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.47293076
|
||
68 0.00325022 -0.00044761 0.03661019 0.06008137 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.20945686
|
||
70 0.00636446 -0.00048439 0.08647671 0.12940529 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.00682426 0.00000000 0.00000000 -0.52039773
|
||
2 0.00000000 0.06209945 0.00000000 0.00000000 0.01503155
|
||
3 0.00000000 -0.72292939 0.00000000 0.00000000 0.18345932
|
||
4 0.00000000 0.33183723 0.00000000 0.00000000 -1.03469399
|
||
5 0.32429843 0.00000000 -0.04721099 0.55630463 0.00000000
|
||
6 0.33771508 0.00000000 -0.55630463 -0.04721099 0.00000000
|
||
7 0.00000000 0.45707096 0.00000000 0.00000000 -0.72758805
|
||
8 -1.16635931 0.00000000 0.17098907 -2.01482765 0.00000000
|
||
9 -1.21461311 0.00000000 2.01482765 0.17098907 0.00000000
|
||
10 0.00000000 -1.65150657 0.00000000 0.00000000 2.66527021
|
||
11 0.64425316 0.00000000 -0.10512094 1.23867902 0.00000000
|
||
12 0.67090675 0.00000000 -1.23867902 -0.10512094 0.00000000
|
||
13 0.00000000 0.95245804 0.00000000 0.00000000 -2.17271403
|
||
14 0.00000000 0.00331534 0.00000000 0.00000000 -0.01284167
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00060560 0.00000000 -0.00003586 0.00042257 0.00000000
|
||
17 0.00000000 0.00331534 0.00000000 0.00000000 -0.01284167
|
||
18 0.00063065 0.00000000 -0.00042257 -0.00003586 0.00000000
|
||
19 0.00000000 0.00466064 0.00000000 0.00000000 -0.00586968
|
||
20 0.00000000 0.07081023 0.00000000 0.00000000 -0.04140288
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00365883 0.00000000 0.00013289 -0.00156593 0.00000000
|
||
23 0.00000000 0.07081023 0.00000000 0.00000000 -0.04140288
|
||
24 -0.00381020 0.00000000 0.00156593 0.00013289 0.00000000
|
||
25 0.00000000 0.04108013 0.00000000 0.00000000 -0.10355070
|
||
26 0.47293081 0.00000000 -0.06827924 0.80455959 0.00000000
|
||
27 0.22025116 0.00000000 -0.35980999 -0.03053540 0.00000000
|
||
28 0.00000000 0.29116685 0.00000000 0.00000000 -0.46519444
|
||
29 0.21150109 0.00000000 -0.03053540 0.35980999 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.20945688 0.00000000 -0.03087663 0.36383085 0.00000000
|
||
32 0.49249657 0.00000000 -0.80455959 -0.06827924 0.00000000
|
||
33 0.00000000 0.29116685 0.00000000 0.00000000 -0.46519444
|
||
34 0.21812239 0.00000000 -0.36383085 -0.03087663 0.00000000
|
||
35 0.00000000 0.66703386 0.00000000 0.00000000 -1.04033506
|
||
36 0.00000000 -0.00682447 0.00000000 0.00000000 0.52039819
|
||
37 0.00000000 0.06209951 0.00000000 0.00000000 -0.01503127
|
||
38 0.00000000 -0.72292973 0.00000000 0.00000000 -0.18346072
|
||
39 0.00000000 0.33183739 0.00000000 0.00000000 1.03469417
|
||
40 0.32429840 0.00000000 0.04721100 -0.55630468 0.00000000
|
||
41 0.33771505 0.00000000 0.55630468 0.04721100 0.00000000
|
||
42 0.00000000 -0.45707101 0.00000000 0.00000000 -0.72758803
|
||
43 -1.16635920 0.00000000 -0.17098909 2.01482788 0.00000000
|
||
44 -1.21461300 0.00000000 -2.01482788 -0.17098909 0.00000000
|
||
45 0.00000000 1.65150675 0.00000000 0.00000000 2.66527015
|
||
46 0.64425307 0.00000000 0.10512095 -1.23867914 0.00000000
|
||
47 0.67090666 0.00000000 1.23867914 0.10512095 0.00000000
|
||
48 0.00000000 -0.95245809 0.00000000 0.00000000 -2.17271403
|
||
49 0.00000000 0.00331534 0.00000000 0.00000000 0.01284168
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00060560 0.00000000 -0.00003586 0.00042257 0.00000000
|
||
52 0.00000000 0.00331534 0.00000000 0.00000000 0.01284168
|
||
53 -0.00063065 0.00000000 -0.00042257 -0.00003586 0.00000000
|
||
54 0.00000000 0.00466064 0.00000000 0.00000000 0.00586969
|
||
55 0.00000000 0.07081027 0.00000000 0.00000000 0.04140308
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00365883 0.00000000 0.00013289 -0.00156592 0.00000000
|
||
58 0.00000000 0.07081027 0.00000000 0.00000000 0.04140308
|
||
59 0.00381020 0.00000000 0.00156592 0.00013289 0.00000000
|
||
60 0.00000000 0.04108016 0.00000000 0.00000000 0.10355092
|
||
61 0.47293076 0.00000000 0.06827924 -0.80455968 0.00000000
|
||
62 0.22025114 0.00000000 0.35981003 0.03053541 0.00000000
|
||
63 0.00000000 -0.29116688 0.00000000 0.00000000 -0.46519443
|
||
64 0.21150107 0.00000000 0.03053541 -0.35981003 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.20945686 0.00000000 0.03087664 -0.36383089 0.00000000
|
||
67 0.49249652 0.00000000 0.80455968 0.06827924 0.00000000
|
||
68 0.00000000 -0.29116688 0.00000000 0.00000000 -0.46519443
|
||
69 0.21812237 0.00000000 0.36383089 0.03087664 0.00000000
|
||
70 0.00000000 -0.66703393 0.00000000 0.00000000 -1.04033503
|
||
11 12 13 14 15
|
||
1 2.02825567 1.89581485 -0.14483695 0.00000000 0.00000000
|
||
2 0.95053304 1.20497603 -0.03859417 0.00000000 0.00000000
|
||
3 -4.68481446 -5.71601486 0.14609473 0.00000000 0.00000000
|
||
4 0.38048370 0.67016874 0.02509117 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.29018567 1.35639319
|
||
6 0.00000000 0.00000000 0.00000000 1.35639319 -0.29018567
|
||
7 -0.06852489 -0.20904724 -1.34501482 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.09589171 -5.12244474
|
||
9 0.00000000 0.00000000 0.00000000 -5.12244474 1.09589171
|
||
10 0.26862724 0.80542541 5.15728142 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.20614784 0.96358144
|
||
12 0.00000000 0.00000000 0.00000000 0.96358144 -0.20614784
|
||
13 0.02113913 -1.00842487 -1.08949214 0.00000000 0.00000000
|
||
14 0.04387886 0.03356568 0.01440684 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.01051321 0.04914110
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62 0.00000000 0.00000000 -0.04628777 0.02718252 0.00000000
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63 -0.00020093 0.02381849 0.00000000 0.00000000 0.00012602
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64 0.00000000 0.00000000 0.02718252 0.04628777 0.00000000
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65 0.02750322 0.00023201 0.00000000 0.00000000 0.03667771
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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2 0.00000000 0.00000000 0.00000000 0.24060121 -0.74004427
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3 0.00000000 0.00000000 0.00000000 0.63781837 -4.49318641
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4 0.00000000 0.00000000 0.00000000 0.23897150 -1.21273698
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8 0.00000000 0.14200255 0.06380837 0.00000000 0.00000000
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26 0.00000000 0.06418445 0.02884107 0.00000000 0.00000000
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27 0.00000000 0.01289812 -0.02870416 0.00000000 0.00000000
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28 0.03176388 0.00000000 0.00000000 0.33904982 0.83181330
|
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29 0.00000000 0.02870416 0.01289812 0.00000000 0.00000000
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30 -0.00014552 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 -0.20382009 -0.09158588 0.00000000 0.00000000
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32 0.00000000 0.02884107 -0.06418445 0.00000000 0.00000000
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33 -0.03176388 0.00000000 0.00000000 0.33904982 0.83181330
|
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34 0.00000000 -0.09158588 0.20382009 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.86494729 0.90347010
|
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36 0.00000000 0.00000000 0.00000000 -0.81651105 -4.92196874
|
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37 0.00000000 0.00000000 0.00000000 0.24060104 0.74004366
|
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38 0.00000000 0.00000000 0.00000000 0.63781744 4.49318445
|
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39 0.00000000 0.00000000 0.00000000 0.23897124 1.21273619
|
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40 0.00000000 0.03036794 0.01364573 0.00000000 0.00000000
|
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41 0.00000000 0.01364573 -0.03036794 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 -0.30390533 0.79626008
|
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43 0.00000000 -0.14200245 -0.06380832 0.00000000 0.00000000
|
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44 0.00000000 -0.06380832 0.14200245 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 1.69079620 -2.70154064
|
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46 0.00000000 0.16004108 0.07191392 0.00000000 0.00000000
|
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47 0.00000000 0.07191392 -0.16004108 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 -0.22970751 -0.71967411
|
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49 0.75446014 0.00000000 0.00000000 0.41258654 0.58662982
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50 -0.00345630 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.81753188 0.36735521 0.00000000 0.00000000
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52 -0.75446014 0.00000000 0.00000000 0.41258654 0.58662982
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53 0.00000000 0.36735521 -0.81753188 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 -0.89787560 -0.68556660
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55 -0.38443123 0.00000000 0.00000000 -0.35546762 -0.85627504
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56 0.00176114 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 -0.54858322 -0.24650403 0.00000000 0.00000000
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58 0.38443123 0.00000000 0.00000000 -0.35546762 -0.85627504
|
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59 0.00000000 -0.24650403 0.54858322 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.34013358 0.76857195
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61 0.00000000 -0.06418449 -0.02884109 0.00000000 0.00000000
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62 0.00000000 -0.01289813 0.02870418 0.00000000 0.00000000
|
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63 0.03176383 0.00000000 0.00000000 -0.33904998 0.83181314
|
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64 0.00000000 -0.02870418 -0.01289813 0.00000000 0.00000000
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65 -0.00014551 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.20382005 0.09158585 0.00000000 0.00000000
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67 0.00000000 -0.02884109 0.06418449 0.00000000 0.00000000
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68 -0.03176383 0.00000000 0.00000000 -0.33904998 0.83181314
|
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69 0.00000000 0.09158585 -0.20382005 0.00000000 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 -0.86494729 0.90346976
|
||
61 62 63 64 65
|
||
1 -9.41728391 0.00000000 0.00000000 0.00000000 0.00000000
|
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2 2.05308547 0.00000000 0.00000000 0.00000000 0.00000000
|
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3 6.25914633 0.00000000 0.00000000 0.00000000 0.00000000
|
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4 2.51423060 0.00000000 0.00000000 0.00000000 0.00000000
|
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5 0.00000000 0.88480460 0.29228186 1.07149893 -0.15781273
|
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6 0.00000000 0.29228186 -0.88480460 -0.15781273 -1.07149893
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7 -0.41634188 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 -5.96742347 -1.97124838 -6.72839647 0.99097313
|
||
9 0.00000000 -1.97124838 5.96742347 0.99097313 6.72839647
|
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10 2.64428841 0.00000000 0.00000000 0.00000000 0.00000000
|
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11 0.00000000 0.41727135 0.13783930 0.54963762 -0.08095185
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12 0.00000000 0.13783930 -0.41727135 -0.08095185 -0.54963762
|
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13 -0.20432223 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.42502452 0.00000000 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00986907 0.00326010 -0.00098367 0.00014488
|
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17 0.42502452 0.00000000 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00326010 -0.00986907 0.00014488 0.00098367
|
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19 0.33450711 0.00000000 0.00000000 0.00000000 0.00000000
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20 -0.65048194 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00270547 0.00089371 -0.01016858 0.00149765
|
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23 -0.65048194 0.00000000 0.00000000 0.00000000 0.00000000
|
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24 0.00000000 0.00089371 -0.00270547 0.00149765 0.01016858
|
||
25 -0.58145348 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 3.34752452 1.10580426 3.75202447 -0.55260647
|
||
27 0.00000000 0.49453070 -1.49705848 -0.24713313 -1.67795636
|
||
28 -0.69669182 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 1.49705848 0.49453070 1.67795636 -0.24713313
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.53088851 0.50570594 1.62403267 -0.23919113
|
||
32 0.00000000 1.10580426 -3.34752452 -0.55260647 -3.75202447
|
||
33 -0.69669182 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.50570594 -1.53088851 -0.23919113 -1.62403267
|
||
35 -1.44083117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -9.41728088 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 2.05308468 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 6.25914488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 2.51422986 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.88479596 0.29227901 -1.07150657 0.15781386
|
||
41 0.00000000 0.29227901 -0.88479596 0.15781386 1.07150657
|
||
42 0.41634225 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -5.96736944 -1.97123053 6.72844820 -0.99098075
|
||
44 0.00000000 -1.97123053 5.96736944 -0.99098075 -6.72844820
|
||
45 -2.64428885 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.41726693 0.13783784 -0.54964124 0.08095238
|
||
47 0.00000000 0.13783784 -0.41726693 0.08095238 0.54964124
|
||
48 0.20432170 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.42502458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00986906 -0.00326010 -0.00098360 0.00014487
|
||
52 0.42502458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00326010 0.00986906 0.00014487 0.00098360
|
||
54 0.33450644 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.65048203 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00270556 -0.00089374 -0.01016855 0.00149765
|
||
58 -0.65048203 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00089374 0.00270556 0.00149765 0.01016855
|
||
60 -0.58145251 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 3.34749440 1.10579431 -3.75205351 0.55261075
|
||
62 0.00000000 0.49452625 -1.49704501 0.24713504 1.67796934
|
||
63 0.69669205 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 1.49704501 0.49452625 -1.67796934 0.24713504
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.53087548 0.50570163 -1.62404594 0.23919308
|
||
67 0.00000000 1.10579431 -3.34749440 0.55261075 3.75205351
|
||
68 0.69669205 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.50570163 -1.53087548 0.23919308 1.62404594
|
||
70 1.44083093 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -0.26948361 -3.79564210 8.50785897 -54.86034109 -55.72089648
|
||
2 0.16517523 0.77808038 -1.89198601 26.55888990 26.86382169
|
||
3 0.09383117 2.36262793 -5.27514395 32.17618727 33.26932654
|
||
4 -0.13841494 1.04272674 -2.20998392 15.52888507 15.46402077
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -1.53359769 1.04366455 -0.99697086 0.09759042 0.51354202
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 8.31169571 -6.37463252 3.25243683 -0.41161516 -1.76523840
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.80712297 0.47385458 0.19377575 -0.00536097 0.20726847
|
||
14 -0.06782378 0.11145955 -0.24030706 -3.55301969 -3.57933971
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.06782378 0.11145955 -0.24030706 -3.55301969 -3.57933971
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00415562 0.37064464 -0.86796449 -3.50222967 -3.53264716
|
||
20 -0.01268738 -0.18803573 0.30655107 -3.31128272 -3.39371236
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.01268738 -0.18803573 0.30655107 -3.31128272 -3.39371236
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.15421082 -0.25145700 1.43054595 -3.24460662 -3.72189326
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -2.02815996 1.59889369 -0.90805924 0.09275611 0.41913875
|
||
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 -2.02815996 1.59889369 -0.90805924 0.09275611 0.41913875
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -4.30920461 3.55962129 -1.09331830 0.25843848 0.65513016
|
||
36 0.26949078 -3.79562836 -8.50787007 -54.86032453 55.72091277
|
||
37 -0.16517676 0.77807714 1.89198835 26.55888192 -26.86382958
|
||
38 -0.09383573 2.36261957 5.27515104 32.17617739 -33.26933609
|
||
39 0.13841299 1.04272343 2.20998694 15.52888047 -15.46402538
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.53359643 -1.04366474 -0.99697234 -0.09759028 0.51354205
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 8.31168823 6.37463729 3.25244572 0.41161467 -1.76523855
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.80712242 -0.47385593 0.19377509 0.00536103 0.20726847
|
||
49 0.06782357 0.11145929 0.24030746 -3.55301863 3.57934076
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.06782357 0.11145929 0.24030746 -3.55301863 3.57934076
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00415503 0.37064321 0.86796528 -3.50222862 3.53264820
|
||
55 0.01268777 -0.18803527 -0.30655170 -3.31128171 3.39371334
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.01268777 -0.18803527 -0.30655170 -3.31128171 3.39371334
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.15421033 -0.25145480 -1.43054666 -3.24460552 3.72189422
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -2.02815809 -1.59889465 -0.90806146 -0.09275599 0.41913878
|
||
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 -2.02815809 -1.59889465 -0.90806146 -0.09275599 0.41913878
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -4.30920043 -3.55962479 -1.09332328 -0.25843831 0.65513025
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
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11 12 13 14 15
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16 17 18 19 20
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53 0.00000000 -0.37005400 0.81632729 0.00000000 0.00000000
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||
54 0.00000000 0.00000000 0.00000000 0.89782885 0.69923416
|
||
55 -0.38247169 0.00000000 0.00000000 0.35393062 0.84539904
|
||
56 0.00432784 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.54523053 0.24716157 0.00000000 0.00000000
|
||
58 0.38247169 0.00000000 0.00000000 0.35393062 0.84539904
|
||
59 0.00000000 0.24716157 -0.54523053 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -0.33859106 -0.79235552
|
||
61 0.00000000 0.06229776 0.02824056 0.00000000 0.00000000
|
||
62 0.00000000 0.01262956 -0.02786041 0.00000000 0.00000000
|
||
63 0.03157310 0.00000000 0.00000000 0.33465405 -0.84569668
|
||
64 0.00000000 0.02786041 0.01262956 0.00000000 0.00000000
|
||
65 -0.00035726 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.20239327 -0.09174805 0.00000000 0.00000000
|
||
67 0.00000000 0.02824056 -0.06229776 0.00000000 0.00000000
|
||
68 -0.03157310 0.00000000 0.00000000 0.33465405 -0.84569668
|
||
69 0.00000000 -0.09174805 0.20239327 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.85469908 -0.92210103
|
||
61 62 63 64 65
|
||
1 -9.31985171 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 2.02809086 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 6.18380788 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 2.48996555 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.87362791 0.28450663 1.05708679 -0.15733627
|
||
6 0.00000000 0.28450663 -0.87362791 -0.15733627 -1.05708679
|
||
7 -0.43356187 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -5.93884776 -1.93405171 -6.68435914 0.99489667
|
||
9 0.00000000 -1.93405171 5.93884776 0.99489667 6.68435914
|
||
10 2.76756174 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.41471002 0.13505492 0.54523893 -0.08115309
|
||
12 0.00000000 0.13505492 -0.41471002 -0.08115309 -0.54523893
|
||
13 -0.21311806 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.42339951 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.01005321 0.00327394 -0.00077664 0.00011559
|
||
17 0.42339951 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00327394 -0.01005321 0.00011559 0.00077664
|
||
19 0.32751921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.63908617 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00259444 0.00084491 -0.01023296 0.00152307
|
||
23 -0.63908617 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00084491 -0.00259444 0.00152307 0.01023296
|
||
25 -0.56921537 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 3.33366003 1.08564340 3.72976089 -0.55513574
|
||
27 0.00000000 0.48551449 -1.49085809 -0.24826425 -1.66799978
|
||
28 -0.72766927 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 1.49085809 0.48551449 1.66799978 -0.24826425
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.52444395 0.49645210 1.61462617 -0.24032015
|
||
32 0.00000000 1.08564340 -3.33366003 -0.55513574 -3.72976089
|
||
33 -0.72766927 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.49645210 -1.52444395 -0.24032015 -1.61462617
|
||
35 -1.51107922 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -9.31984723 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 2.02808971 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 6.18380560 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 2.48996445 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.87361669 0.28450297 -1.05709669 0.15733774
|
||
41 0.00000000 0.28450297 -0.87361669 0.15733774 1.05709669
|
||
42 0.43356231 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -5.93877705 -1.93402868 6.68442671 -0.99490672
|
||
44 0.00000000 -1.93402868 5.93877705 -0.99490672 -6.68442671
|
||
45 -2.76756204 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.41470425 0.13505304 -0.54524365 0.08115379
|
||
47 0.00000000 0.13505304 -0.41470425 0.08115379 0.54524365
|
||
48 0.21311736 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.42339956 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.01005320 -0.00327394 -0.00077654 0.00011558
|
||
52 0.42339956 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00327394 0.01005320 0.00011558 0.00077654
|
||
54 0.32751833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.63908623 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00259456 -0.00084495 -0.01023292 0.00152306
|
||
58 -0.63908623 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00084495 0.00259456 0.00152306 0.01023292
|
||
60 -0.56921409 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 3.33362059 1.08563055 -3.72979884 0.55514139
|
||
62 0.00000000 0.48550874 -1.49084045 0.24826678 1.66801675
|
||
63 0.72766949 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 1.49084045 0.48550874 -1.66801675 0.24826678
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.52442688 0.49644654 -1.61464352 0.24032273
|
||
67 0.00000000 1.08563055 -3.33362059 0.55514139 3.72979884
|
||
68 0.72766949 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.49644654 -1.52442688 0.24032273 1.61464352
|
||
70 1.51107875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.20276829 3.99607271 8.58213159 -54.86250510 -55.72323640
|
||
2 -0.15060003 -0.81900441 -1.89855935 26.55916717 26.86414211
|
||
3 -0.05134899 -2.49165970 -5.33093882 32.17671335 33.27000500
|
||
4 0.15371722 -1.09691261 -2.22921009 15.52962457 15.46484926
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.51945414 -1.02250277 -0.96620448 0.09766244 0.51376890
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -8.26887029 6.28039697 3.12910668 -0.41196843 -1.76603822
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.79967530 -0.46608873 0.18913083 -0.00532877 0.20731554
|
||
14 0.06986745 -0.12164515 -0.24977111 -3.55291819 -3.57923003
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.06986745 -0.12164515 -0.24977111 -3.55291819 -3.57923003
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00946044 -0.37810666 -0.85914435 -3.50206995 -3.53246902
|
||
20 0.00943691 0.19980084 0.31490380 -3.31103500 -3.39348603
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00943691 0.19980084 0.31490380 -3.31103500 -3.39348603
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.16100988 0.26165141 1.40794090 -3.24439087 -3.72181050
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 2.01922495 -1.57548927 -0.87470325 0.09284580 0.41932959
|
||
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 2.01922495 -1.57548927 -0.87470325 0.09284580 0.41932959
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 4.28777160 -3.50958819 -1.04182254 0.25862947 0.65545897
|
||
36 -0.20277816 3.99605565 -8.58214631 -54.86248732 55.72325391
|
||
37 0.15060213 -0.81900039 1.89856244 26.55915860 -26.86415059
|
||
38 0.05135528 -2.49164932 5.33094822 32.17670273 -33.27001527
|
||
39 -0.15371454 -1.09690851 2.22921409 15.52961963 -15.46485421
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.51945257 1.02250311 -0.96620624 -0.09766229 0.51376893
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.26886088 -6.28040353 3.12911729 0.41196790 -1.76603838
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.79967460 0.46609045 0.18913005 0.00532883 0.20731554
|
||
49 -0.06986715 -0.12164483 0.24977166 -3.55291705 3.57923116
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.06986715 -0.12164483 0.24977166 -3.55291705 3.57923116
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00945964 -0.37810490 0.85914538 -3.50206882 3.53247014
|
||
55 -0.00943745 0.19980026 -0.31490464 -3.31103392 3.39348709
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00943745 0.19980026 -0.31490464 -3.31103392 3.39348709
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.16100921 0.26164872 -1.40794183 -3.24438969 3.72181153
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.01922261 1.57549064 -0.87470589 -0.09284568 0.41932963
|
||
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 2.01922261 1.57549064 -0.87470589 -0.09284568 0.41932963
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.28776634 3.50959286 -1.04182849 -0.25862928 0.65545906
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.59702147
|
||
2 -0.41021969
|
||
3 0.22698459
|
||
4 0.26435300
|
||
5 0.40020737
|
||
6 0.40020737
|
||
7 0.51602078
|
||
8 0.59626323
|
||
9 0.59626323
|
||
10 0.88441026
|
||
11 1.12283404
|
||
12 1.17625481
|
||
13 1.59350618
|
||
14 1.74368112
|
||
15 1.74368112
|
||
16 1.88760144
|
||
17 1.88760144
|
||
18 1.89280619
|
||
19 1.89280619
|
||
20 1.97598799
|
||
21 1.97598799
|
||
22 2.15419903
|
||
23 2.15419903
|
||
24 2.16701946
|
||
25 2.38705868
|
||
26 2.57106890
|
||
27 2.57106890
|
||
28 3.01889350
|
||
29 3.07250973
|
||
30 3.42332729
|
||
31 4.37396413
|
||
32 4.37396413
|
||
33 4.50585721
|
||
34 4.50585721
|
||
35 4.61544267
|
||
36 4.74949670
|
||
37 5.77719650
|
||
38 5.77719650
|
||
39 5.84180449
|
||
40 5.94260654
|
||
41 5.94260654
|
||
42 6.04126297
|
||
43 6.04126297
|
||
44 6.06247755
|
||
45 6.06247755
|
||
46 6.16544703
|
||
47 6.16544703
|
||
48 6.56433260
|
||
49 6.56433260
|
||
50 7.38808543
|
||
51 8.07483750
|
||
52 8.07483750
|
||
53 8.09219776
|
||
54 8.09219776
|
||
55 8.18163536
|
||
56 8.18163536
|
||
57 8.51346324
|
||
58 8.51346324
|
||
59 8.52328201
|
||
60 9.22515664
|
||
61 9.60890429
|
||
62 9.70419029
|
||
63 9.70419029
|
||
64 9.72963157
|
||
65 9.72963157
|
||
66 9.82006675
|
||
67 9.95158669
|
||
68 10.01353879
|
||
69 22.70599324
|
||
70 23.29790745
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.00444514
|
||
2 0.12297905
|
||
3 0.31227620
|
||
4 0.40022990
|
||
5 0.47178046
|
||
6 0.47178046
|
||
7 0.61363142
|
||
8 0.66249241
|
||
9 0.66249241
|
||
10 0.94603333
|
||
11 1.22019892
|
||
12 1.26021605
|
||
13 1.67204514
|
||
14 1.80371375
|
||
15 1.80371375
|
||
16 1.95426137
|
||
17 1.95426137
|
||
18 1.96013167
|
||
19 1.96013167
|
||
20 2.02234191
|
||
21 2.02234191
|
||
22 2.19990108
|
||
23 2.19990108
|
||
24 2.24311143
|
||
25 2.43985920
|
||
26 2.61460194
|
||
27 2.61460194
|
||
28 3.09858176
|
||
29 3.13644915
|
||
30 3.48011899
|
||
31 4.42621914
|
||
32 4.42621914
|
||
33 4.55462567
|
||
34 4.55462567
|
||
35 4.66837354
|
||
36 4.79162293
|
||
37 5.81215275
|
||
38 5.81215275
|
||
39 5.87631574
|
||
40 5.97651315
|
||
41 5.97651315
|
||
42 6.07416952
|
||
43 6.07416952
|
||
44 6.09527106
|
||
45 6.09527106
|
||
46 6.19807044
|
||
47 6.19807044
|
||
48 6.59742571
|
||
49 6.59742571
|
||
50 7.42625440
|
||
51 8.12131975
|
||
52 8.12131975
|
||
53 8.13880039
|
||
54 8.13880039
|
||
55 8.22737681
|
||
56 8.22737681
|
||
57 8.55662345
|
||
58 8.55662345
|
||
59 8.56783073
|
||
60 9.26920092
|
||
61 9.67116330
|
||
62 9.74948387
|
||
63 9.74948387
|
||
64 9.77443107
|
||
65 9.77443107
|
||
66 9.86420230
|
||
67 9.99808467
|
||
68 10.06775459
|
||
69 22.71911618
|
||
70 23.31123073
|
||
|
||
Total CPU time for UHF = 1.317 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.125 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 | 0.650810 | 17.709442 |
|
||
| 2 | 0.699688 | 19.039482 |
|
||
| 3 | 0.832355 | 22.649540 |
|
||
| 4 | 0.832355 | 22.649540 |
|
||
| 5 | 0.851736 | 23.176912 |
|
||
| 6 | 0.881361 | 23.983063 |
|
||
| 7 | 0.975776 | 26.552223 |
|
||
| 8 | 1.005692 | 27.366271 |
|
||
| 9 | 1.005692 | 27.366271 |
|
||
| 10 | 1.081281 | 29.423148 |
|
||
| 11 | 1.081281 | 29.423148 |
|
||
| 12 | 1.151534 | 31.334848 |
|
||
| 13 | 1.219546 | 33.185549 |
|
||
| 14 | 1.219546 | 33.185549 |
|
||
| 15 | 1.334442 | 36.312022 |
|
||
| 16 | 1.501567 | 40.859716 |
|
||
| 17 | 1.571441 | 42.761097 |
|
||
| 18 | 1.613647 | 43.909584 |
|
||
| 19 | 1.769189 | 48.142079 |
|
||
| 20 | 1.807851 | 49.194122 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -16.245782 0.120958| 0.258271 -1.033826| 0.954138 0.976324| -15.999355 -0.888390|
|
||
| 2| -11.162646 3.346430| -0.016638 -0.671527| 0.965192 0.984149| -11.178705 2.685548|
|
||
| 3| 6.176565 8.497468| -0.159168 -0.867551| 0.994253 0.973196| 6.018312 7.653171|
|
||
| 4| 7.193412 10.890810| -0.142940 -1.270590| 0.994290 0.959438| 7.051288 9.671758|
|
||
| 5| 10.890197 12.837800| -0.388604 -0.694010| 0.987313 0.976353| 10.506523 12.160202|
|
||
| 6| 10.890197 12.837800| -0.388604 -0.694010| 0.987313 0.976353| 10.506523 12.160202|
|
||
| 7| 14.041641 16.697761| -0.474495 -0.851729| 0.985309 0.967913| 13.574116 15.873362|
|
||
| 8| 16.225149 18.027337| -0.376099 -0.713180| 0.987550 0.961296| 15.853732 17.341759|
|
||
| 9| 16.225149 18.027337| -0.376099 -0.713180| 0.987550 0.961296| 15.853732 17.341759|
|
||
| 10| 24.066029 25.742878| -0.476838 -0.967749| 0.727395 0.688336| 23.719180 25.076742|
|
||
| 11| 30.553871 33.203304| -0.988505 -1.270757| 0.629030 0.645436| 29.932071 32.383111|
|
||
| 12| 32.007524 34.292226| -0.948053 1.167428| 0.617884 0.082185| 31.421737 34.388170|
|
||
| 13| 43.361512 45.498666| -0.447429 -0.502978| 0.623661 0.420977| 43.082467 45.286923|
|
||
| 14| 47.447980 49.081551| 0.828511 -2.654992| 0.161970 0.093477| 47.582174 48.833372|
|
||
| 15| 47.447980 49.081551| 0.828511 -2.654992| 0.161970 0.093477| 47.582174 48.833372|
|
||
| 16| 51.364252 53.178161| -1.340760 -0.548228| 0.652147 0.886042| 50.489880 52.692408|
|
||
| 17| 51.364252 53.178161| -1.340760 -0.548228| 0.652147 0.886042| 50.489880 52.692408|
|
||
| 18| 51.505880 53.337899| -0.409347 -1.580423| 0.895637 0.631752| 51.139254 52.339464|
|
||
| 19| 51.505880 53.337899| -0.409347 -1.580423| 0.895637 0.631752| 51.139254 52.339464|
|
||
| 20| 53.769372 55.030726| -0.412544 -0.491645| 0.918290 0.906128| 53.390537 54.585233|
|
||
| 21| 53.769372 55.030726| -0.412544 -0.491645| 0.918290 0.906128| 53.390537 54.585233|
|
||
| 22| 58.618741 59.862357| -0.685597 -0.811278| 0.944804 0.934771| 57.970987 59.103998|
|
||
| 23| 58.618741 59.862357| -0.685597 -0.811278| 0.944804 0.934771| 57.970987 59.103998|
|
||
| 24| 58.967603 61.038171| -1.079251 -1.274689| 0.709662 0.579813| 58.201699 60.299090|
|
||
| 25| 64.955175 66.391951| -0.828649 -1.379988| 0.512494 0.425616| 64.530498 65.804605|
|
||
| 26| 69.962348 71.146943| -1.377115 -1.485422| 0.685554 0.460001| 69.018263 70.463647|
|
||
| 27| 69.962348 71.146943| -1.377115 -1.485422| 0.685554 0.460001| 69.018263 70.463647|
|
||
| 28| 82.148276 84.316704| 1.165902 1.151738| 0.332938 0.301143| 82.536449 84.663542|
|
||
| 29| 83.607248 85.347128| 0.464690 0.477949| 0.443822 0.380226| 83.813488 85.528857|
|
||
| 30| 93.153480 94.698861| 1.526301 1.176065| 0.217197 0.206685| 93.484988 94.941936|
|
||
| 31| 119.021626 120.443558| -0.536973 -0.519138| 0.776026 0.639972| 118.604921 120.111324|
|
||
| 32| 119.021626 120.443558| -0.536973 -0.519138| 0.776026 0.639972| 118.604921 120.111324|
|
||
| 33| 122.610620 123.937677| -0.396201 -1.605606| 0.413715 0.235432| 122.446705 123.559666|
|
||
| 34| 122.610620 123.937677| -0.396201 -1.605606| 0.413715 0.235432| 122.446705 123.559666|
|
||
| 35| 125.592592 127.032915| -0.671594 -0.640485| 0.524057 0.525718| 125.240638 126.696200|
|
||
| 36| 129.240388 130.386701| -0.876123 -0.896209| 0.714619 0.800164| 128.614294 129.669587|
|
||
| 37| 157.205524 158.156732| -0.101079 -0.878966| 0.626701 0.304941| 157.142178 157.888699|
|
||
| 38| 157.205524 158.156732| -0.101079 -0.878966| 0.626701 0.304941| 157.142178 157.888699|
|
||
| 39| 158.963597 159.902696| -0.709087 -0.547407| 0.643585 0.826168| 158.507239 159.450446|
|
||
| 40| 161.706560 162.629206| -0.643142 -0.664136| 0.938113 0.929068| 161.103221 162.012179|
|
||
| 41| 161.706560 162.629206| -0.643142 -0.664136| 0.938113 0.929068| 161.103221 162.012179|
|
||
| 42| 164.391139 165.286572| -0.813532 -0.854666| 0.958382 0.956007| 163.611464 164.469505|
|
||
| 43| 164.391139 165.286572| -0.813532 -0.854666| 0.958382 0.956007| 163.611464 164.469505|
|
||
| 44| 164.968417 165.860774| -0.832181 -0.874526| 0.957191 0.954632| 164.171861 165.025924|
|
||
| 45| 164.968417 165.860774| -0.832181 -0.874526| 0.957191 0.954632| 164.171861 165.025924|
|
||
| 46| 167.770359 168.658087| -0.843779 -0.877599| 0.924358 0.909721| 166.990405 167.859717|
|
||
| 47| 167.770359 168.658087| -0.843779 -0.877599| 0.924358 0.909721| 166.990405 167.859717|
|
||
| 48| 178.624588 179.525098| -1.751600 -1.694021| 0.711322 0.703346| 177.378638 178.333615|
|
||
| 49| 178.624588 179.525098| -1.751600 -1.694021| 0.711322 0.703346| 177.378638 178.333615|
|
||
| 50| 201.040045 202.078675| -2.869590 -2.439849| 0.128760 0.108168| 200.670555 201.814762|
|
||
| 51| 219.727520 220.992367| -2.202719 -2.323636| 0.818902 0.767289| 217.923708 219.209467|
|
||
| 52| 219.727520 220.992367| -2.202719 -2.323636| 0.818902 0.767289| 217.923708 219.209467|
|
||
| 53| 220.199917 221.468039| -2.070208 -2.361535| 0.514967 0.474980| 219.133827 220.346358|
|
||
| 54| 220.199917 221.468039| -2.070208 -2.361535| 0.514967 0.474980| 219.133827 220.346358|
|
||
| 55| 222.633638 223.878326| -2.686561 -3.052484| 0.586002 0.397555| 221.059307 222.664795|
|
||
| 56| 222.633638 223.878326| -2.686561 -3.052484| 0.586002 0.397555| 221.059307 222.664795|
|
||
| 57| 231.663134 232.837584| -1.850404 -2.254670| 0.339659 0.262222| 231.034628 232.246361|
|
||
| 58| 231.663134 232.837584| -1.850404 -2.254670| 0.339659 0.262222| 231.034628 232.246361|
|
||
| 59| 231.930317 233.142549| -1.006718 -1.093108| 0.733249 0.752333| 231.192142 232.320168|
|
||
| 60| 251.029298 252.227804| -1.552921 -1.029474| 0.492411 0.241491| 250.264623 251.979195|
|
||
| 61| 261.471604 263.165758| -2.756515 -2.787382| 0.729388 0.308570| 259.461036 262.305655|
|
||
| 62| 264.064468 265.296969| -1.839369 -1.938667| 0.626858 0.619827| 262.911444 264.095331|
|
||
| 63| 264.064468 265.296969| -1.839369 -1.938667| 0.626858 0.619827| 262.911444 264.095331|
|
||
| 64| 264.756761 265.975817| -1.838607 -1.961253| 0.757589 0.713057| 263.363853 264.577332|
|
||
| 65| 264.756761 265.975817| -1.838607 -1.961253| 0.757589 0.713057| 263.363853 264.577332|
|
||
| 66| 267.217627 268.418616| -1.747900 -1.805820| 0.902011 0.895195| 265.641001 266.802055|
|
||
| 67| 270.796467 272.061742| -1.910976 -2.007943| 0.891930 0.881234| 269.092010 270.292273|
|
||
| 68| 272.482269 273.957556| -2.339526 -2.177335| 0.282903 0.221228| 271.820410 273.475868|
|
||
| 69| 617.861547 618.218640| -0.942750 -0.946026| 0.969385 0.969171| 616.947660 617.301779|
|
||
| 70| 633.968353 634.330898| -1.978523 -1.984558| 0.725955 0.724481| 632.532035 632.893124|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.888390 eV
|
||
UG0W0 HOMO-LUMO gap : -0.888390 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.004074 au
|
||
RPA@UG0W0 correlation energy: -0.029774 au
|
||
GM@UG0W0 total energy : -1.031128 au
|
||
GM@UG0W0 correlation energy: -0.056828 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.048887 | -1.330274 |
|
||
| 2 | 0.025557 | 0.695440 |
|
||
| 3 | 0.266188 | 7.243338 |
|
||
| 4 | 0.348622 | 9.486498 |
|
||
| 5 | 0.397998 | 10.830072 |
|
||
| 6 | 0.433513 | 11.796498 |
|
||
| 7 | 0.500638 | 13.623064 |
|
||
| 8 | 0.500638 | 13.623064 |
|
||
| 9 | 0.596420 | 16.229405 |
|
||
| 10 | 0.610191 | 16.604146 |
|
||
| 11 | 0.610191 | 16.604146 |
|
||
| 12 | 0.636261 | 17.313556 |
|
||
| 13 | 0.660418 | 17.970890 |
|
||
| 14 | 0.780574 | 21.240508 |
|
||
| 15 | 0.780574 | 21.240508 |
|
||
| 16 | 0.795793 | 21.654632 |
|
||
| 17 | 0.904572 | 24.614651 |
|
||
| 18 | 0.904572 | 24.614651 |
|
||
| 19 | 1.024217 | 27.870365 |
|
||
| 20 | 1.168363 | 31.792778 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -1.330274 eV f = 0.0000 <S**2> = 0.0134
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.257250
|
||
1A -> 4B = -0.197095
|
||
2A -> 1B = -0.905732
|
||
2A -> 3B = -0.259632
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.695440 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.675740
|
||
1A -> 3B = -0.233630
|
||
2A -> 2B = 0.593482
|
||
2A -> 4B = -0.356321
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.243338 eV f = 0.0000 <S**2> = 0.1583
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.641192
|
||
1A -> 3B = -0.161360
|
||
1A -> 7B = -0.111578
|
||
2A -> 2B = -0.735783
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.486498 eV f = 0.0000 <S**2> = 0.3828
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.666850
|
||
1A -> 4B = 0.368994
|
||
2A -> 1B = -0.416864
|
||
2A -> 3B = 0.461890
|
||
2A -> 7B = -0.145633
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.830072 eV f = 0.0000 <S**2> = 0.7395
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.574778
|
||
2A -> 3B = -0.791393
|
||
2A -> 7B = -0.179948
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.796498 eV f = 0.0000 <S**2> = 0.9361
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.316658
|
||
1A -> 3B = -0.359661
|
||
2A -> 2B = -0.291944
|
||
2A -> 4B = -0.816324
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 13.623064 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.206015
|
||
2A -> 5B = 0.975702
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 13.623064 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.206015
|
||
2A -> 6B = -0.975702
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.229405 eV f = 0.0000 <S**2> = 0.9577
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.175780
|
||
1A -> 3B = -0.871043
|
||
1A -> 7B = -0.132170
|
||
2A -> 2B = 0.110128
|
||
2A -> 4B = 0.418329
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.604146 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.775849
|
||
2A -> 8B = 0.597019
|
||
2A -> 9B = -0.177383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.604146 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.775849
|
||
2A -> 8B = 0.177383
|
||
2A -> 9B = 0.597019
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.313556 eV f = 0.0000 <S**2> = 0.9991
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.378566
|
||
1A -> 4B = 0.517439
|
||
2A -> 3B = -0.122333
|
||
2A -> 7B = -0.748324
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.970890 eV f = 0.0000 <S**2> = 0.8791
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.122739
|
||
1A -> 4B = -0.727627
|
||
1A -> 10B = -0.151294
|
||
2A -> 3B = 0.262525
|
||
2A -> 7B = -0.598770
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.240508 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.583782
|
||
1A -> 6B = 0.221519
|
||
2A -> 8B = -0.769509
|
||
2A -> 9B = -0.125606
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.240508 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.221519
|
||
1A -> 6B = 0.583782
|
||
2A -> 8B = 0.125606
|
||
2A -> 9B = -0.769509
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.654632 eV f = 0.0000 <S**2> = 0.9634
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.134453
|
||
1A -> 7B = -0.917784
|
||
2A -> 10B = -0.344422
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.614651 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.951555
|
||
1A -> 9B = -0.210072
|
||
2A -> 5B = -0.195123
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.614651 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.210072
|
||
1A -> 9B = 0.951555
|
||
2A -> 6B = -0.195123
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.870365 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.338413
|
||
1A -> 11B = -0.110336
|
||
2A -> 10B = -0.925307
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 31.792778 eV f = 0.0000 <S**2> = 0.9984
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.142073
|
||
1A -> 10B = -0.797731
|
||
1A -> 12B = 0.166656
|
||
2A -> 7B = 0.100882
|
||
2A -> 11B = -0.543203
|
||
|
||
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 = -0.9742998022
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.470 seconds
|
||
|
||
Total CPU time for QuAcK = 18.013 seconds
|
||
|