2617 lines
186 KiB
Plaintext
2617 lines
186 KiB
Plaintext
|
210 significant shell pairs computed in 0.000108 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.677245 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 1
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Number of spin-down electron 1
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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 3.5904796384
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------------------
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Nuclear repulsion energy = 0.2785143214
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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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|
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.201 seconds
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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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|
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|
----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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|
| 1 | -0.9152238045 | -0.4905452146 | 1.000000 |
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|
| 2 | -0.9471101615 | -0.4539263997 | 0.030874 |
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|
| 3 | -0.9573393183 | -0.4596616761 | 0.035694 |
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|
| 4 | -0.9705417608 | -0.4834476540 | 0.040194 |
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|
| 5 | -0.9849823968 | -0.5160896941 | 0.037784 |
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|
| 6 | -0.9960007275 | -0.5478706826 | 0.029333 |
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|
| 7 | -1.0019983173 | -0.5721222046 | 0.019584 |
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|
| 8 | -1.0045399657 | -0.5879567896 | 0.011880 |
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|
| 9 | -1.0054592972 | -0.5974396598 | 0.006830 |
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|
| 10 | -1.0057627200 | -0.6028686729 | 0.003817 |
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|
| 11 | -1.0058578984 | -0.6059044777 | 0.002103 |
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|
| 12 | -1.0058869353 | -0.6075806359 | 0.001151 |
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|
| 13 | -1.0058956608 | -0.6084996087 | 0.000627 |
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||
|
| 14 | -1.0058982612 | -0.6090014530 | 0.000341 |
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|
| 15 | -1.0058990327 | -0.6092748895 | 0.000185 |
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|
| 16 | -1.0058992611 | -0.6094236837 | 0.000101 |
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|
| 17 | -1.0058993286 | -0.6095045927 | 0.000055 |
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|
| 18 | -1.0058993485 | -0.6095485698 | 0.000030 |
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||
|
| 19 | -1.0058993544 | -0.6095724674 | 0.000016 |
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||
|
| 20 | -1.0058993562 | -0.6095854519 | 0.000009 |
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||
|
| 21 | -1.0058993567 | -0.6095925062 | 0.000005 |
|
||
|
| 22 | -1.0058993568 | -0.6095963387 | 0.000003 |
|
||
|
| 23 | -1.0058993569 | -0.6095984207 | 0.000001 |
|
||
|
| 24 | -1.0058993569 | -0.6095995518 | 0.000001 |
|
||
|
| 25 | -1.0058993569 | -0.6096001662 | 0.000000 |
|
||
|
| 26 | -1.0058993569 | -0.6096005000 | 0.000000 |
|
||
|
| 27 | -1.0058993569 | -0.6096006813 | 0.000000 |
|
||
|
| 28 | -1.0058993569 | -0.6096007799 | 0.000000 |
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
||
|
One-electron energy: -1.5724397577 au
|
||
|
One-electron a energy: -0.7862198789 au
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||
|
One-electron b energy: -0.7862198789 au
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||
|
Kinetic energy: 0.9674558711 au
|
||
|
Kinetic a energy: 0.4837279355 au
|
||
|
Kinetic b energy: 0.4837279355 au
|
||
|
Potential energy: -2.5398956288 au
|
||
|
Potential a energy: -1.2699478144 au
|
||
|
Potential b energy: -1.2699478144 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.2880260794 au
|
||
|
Two-electron aa energy: 0.0000000000 au
|
||
|
Two-electron ab energy: 0.2880260794 au
|
||
|
Two-electron bb energy: -0.0000000000 au
|
||
|
Hartree energy: 0.8976268593 au
|
||
|
Hartree aa energy: 0.3048003899 au
|
||
|
Hartree ab energy: 0.2880260794 au
|
||
|
Hartree bb energy: 0.3048003899 au
|
||
|
Exchange energy: -0.6096007799 au
|
||
|
Exchange a energy: -0.3048003899 au
|
||
|
Exchange b energy: -0.3048003899 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.2844136783 au
|
||
|
Nuclear repulsion: 0.2785143214 au
|
||
|
UHF energy: -1.0058993569 au
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO a energy: -13.556543 eV
|
||
|
UHF LUMO a energy: 1.628178 eV
|
||
|
UHF HOMOa-LUMOa gap: 15.184721 eV
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO b energy: -13.556543 eV
|
||
|
UHF LUMO b energy: 1.628178 eV
|
||
|
UHF HOMOb-LUMOb gap : 15.184721 eV
|
||
|
-------------------------------------------------
|
||
|
S (exact) : 1.000000
|
||
|
S : 2.116589
|
||
|
<S**2> (exact) : 0.000000
|
||
|
<S**2> : 0.869987
|
||
|
-------------------------------------------------
|
||
|
Dipole moment (Debye)
|
||
|
X Y Z Tot.
|
||
|
0.000000 0.000000 0.000000 0.000000
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-up orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 -0.99250758 0.22294135 0.10280984 -0.11664729 0.00000000
|
||
|
2 0.00704520 0.00995828 0.25098801 0.06424165 0.00000000
|
||
|
3 0.00655859 -0.02238458 -2.60420422 -0.52796911 0.00000000
|
||
|
4 0.00089313 0.32743787 2.17674781 0.95045421 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.54543919
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.17487305
|
||
|
7 -0.00053674 0.00856687 -0.04303527 0.14985561 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.96542884
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.63013538
|
||
|
10 0.00152484 -0.04204011 0.14640591 -0.53720052 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 1.10363604
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.35383633
|
||
|
13 -0.00470406 -0.01472207 -0.08284925 0.29334871 0.00000000
|
||
|
14 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00069044
|
||
|
17 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022136
|
||
|
19 -0.00065338 0.00075426 0.02072201 0.00623503 0.00000000
|
||
|
20 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00089879
|
||
|
23 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00028816
|
||
|
25 -0.00164018 -0.00177637 0.28758707 0.03255651 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.79553246
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.11406422
|
||
|
28 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.35577293
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.35329986
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.25505536
|
||
|
33 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.11327133
|
||
|
35 -0.00074598 0.01384792 -0.05807340 0.21355218 0.00000000
|
||
|
36 -0.10935378 -0.74447295 0.04861398 0.04077375 0.00000000
|
||
|
37 0.00962153 -0.02407874 0.04400966 -0.36285956 0.00000000
|
||
|
38 0.02860100 0.77621181 -0.50097318 2.92897326 0.00000000
|
||
|
39 0.01819127 -1.00622302 -0.17143580 -2.19808835 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.39056051
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12521745
|
||
|
42 0.00074339 0.01033223 0.10750313 -0.02043996 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.41779460
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.45455858
|
||
|
45 0.00184296 -0.04052127 -0.38986793 0.06777207 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.72860844
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.23359887
|
||
|
48 0.00818671 0.01939991 0.18288510 -0.02670347 0.00000000
|
||
|
49 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00031904
|
||
|
52 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00010229
|
||
|
54 -0.00043748 -0.00817279 0.00218667 -0.02174147 0.00000000
|
||
|
55 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117202
|
||
|
58 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00037576
|
||
|
60 -0.00236881 -0.07973564 0.07600331 -0.32615760 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.57280012
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.08212864
|
||
|
63 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25616400
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25275195
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.18364523
|
||
|
68 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.08103471
|
||
|
70 0.00020000 0.01598238 0.15295365 -0.02592557 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 0.03122274 0.00000000 0.00000000 0.44830725
|
||
|
2 0.00000000 0.05167707 0.00000000 0.00000000 0.07155206
|
||
|
3 0.00000000 -0.59219529 0.00000000 0.00000000 -0.63867079
|
||
|
4 0.00000000 0.27351258 0.00000000 0.00000000 0.91918143
|
||
|
5 0.17487305 0.00000000 -0.03240680 0.44034504 0.00000000
|
||
|
6 0.54543919 0.00000000 -0.44034504 -0.03240680 0.00000000
|
||
|
7 0.00000000 0.48037399 0.00000000 0.00000000 0.66506113
|
||
|
8 -0.63013538 0.00000000 0.11732022 -1.59415227 0.00000000
|
||
|
9 -1.96542884 0.00000000 1.59415227 0.11732022 0.00000000
|
||
|
10 0.00000000 -1.72026104 0.00000000 0.00000000 -2.44839719
|
||
|
11 0.35383633 0.00000000 -0.07179757 0.97558851 0.00000000
|
||
|
12 1.10363604 0.00000000 -0.97558851 -0.07179757 0.00000000
|
||
|
13 0.00000000 1.00287244 0.00000000 0.00000000 1.78991829
|
||
|
14 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00022136 0.00000000 -0.00014238 0.00193460 0.00000000
|
||
|
17 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
|
||
|
18 0.00069044 0.00000000 -0.00193460 -0.00014238 0.00000000
|
||
|
19 0.00000000 0.01094861 0.00000000 0.00000000 0.00326835
|
||
|
20 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00028816 0.00000000 0.00108452 -0.01473653 0.00000000
|
||
|
23 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
|
||
|
24 -0.00089879 0.00000000 0.01473653 0.00108452 0.00000000
|
||
|
25 0.00000000 0.01579280 0.00000000 0.00000000 0.10951425
|
||
|
26 0.25505536 0.00000000 -0.04680077 0.63593086 0.00000000
|
||
|
27 0.35577293 0.00000000 -0.28439693 -0.02092994 0.00000000
|
||
|
28 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
|
||
|
29 0.11406422 0.00000000 -0.02092994 0.28439693 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.11327133 0.00000000 -0.02118891 0.28791582 0.00000000
|
||
|
32 0.79553246 0.00000000 -0.63593086 -0.04680077 0.00000000
|
||
|
33 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
|
||
|
34 0.35329986 0.00000000 -0.28791582 -0.02118891 0.00000000
|
||
|
35 0.00000000 0.68640020 0.00000000 0.00000000 0.97052695
|
||
|
36 0.00000000 -0.04220351 0.00000000 0.00000000 -0.28628865
|
||
|
37 0.00000000 0.11485822 0.00000000 0.00000000 0.01109887
|
||
|
38 0.00000000 -0.93496727 0.00000000 0.00000000 0.23607686
|
||
|
39 0.00000000 0.37462549 0.00000000 0.00000000 -0.87143945
|
||
|
40 0.12521745 0.00000000 0.04916628 -0.66807354 0.00000000
|
||
|
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11 12 13 14 15
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16 17 18 19 20
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.10913973
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32 0.08343631 0.42881939 0.10640712 1.04174062 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00238994
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.31106232 1.59869905 0.81132645 7.94299973 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.23783939 -0.04627692 -1.55169800 0.15849599 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.07007773
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00010192
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52 0.00000000 0.00000000 0.00000000 0.00000000 -0.07007773
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.00000000 0.00000000 -0.48769358
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56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070932
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58 0.00000000 0.00000000 0.00000000 0.00000000 0.48769358
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59 0.12461605 0.64046191 -0.02670110 -0.26140747 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.60385138 -0.11749267 -3.09779553 0.31641993 0.00000000
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62 -0.05254432 -0.27005055 -0.14150730 -1.38537628 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 0.00411731
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64 0.27005055 -0.05254432 -1.38537628 0.14150730 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000599
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67 -0.11749267 -0.60385138 -0.31641993 -3.09779553 0.00000000
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69 -0.05649857 -0.29037335 -0.14144221 -1.38473910 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 -0.19499631 0.00000000 0.00000000 0.03164472
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2 0.00000000 0.02725846 0.00000000 0.00000000 -0.01870531
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3 0.00000000 0.32634721 0.00000000 0.00000000 -0.47126087
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4 0.00000000 -0.60010250 0.00000000 0.00000000 0.08389925
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 -1.71962510 0.00000000 0.00000000 0.93631767
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 6.65469294 0.00000000 0.00000000 -3.57326538
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 -1.88747718 0.00000000 0.00000000 0.64764265
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15 0.12602370 0.00000000 -0.00014752 -0.07532022 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00013747 -0.01508562 0.06522923 -0.00012775 0.04139534
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.00099620 0.00017642 -0.49722700 0.00097382 -0.18305618
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00000000 -0.25581574 0.00000000 0.00000000 0.65200618
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000301 -1.11235975 -0.00471814 0.00000924 0.62409999
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00000301 -1.11235975 0.00471814 -0.00000924 0.62409999
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 -2.54645697 0.00000000 0.00000000 1.35580128
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36 0.00000000 0.17900521 0.00000000 0.00000000 0.06578748
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37 0.00000000 -0.02481971 0.00000000 0.00000000 -0.01176935
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38 0.00000000 -0.16703002 0.00000000 0.00000000 -0.53989551
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39 0.00000000 0.55816671 0.00000000 0.00000000 0.19344075
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 -1.64215723 0.00000000 0.00000000 -1.30956906
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 6.30939639 0.00000000 0.00000000 4.99681700
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 -1.78867664 0.00000000 0.00000000 -0.98734981
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50 0.08091879 0.00000000 0.00024735 0.12629372 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00008827 0.00278676 -0.10937357 0.00021421 0.04176724
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 -0.56314004 0.00000000 -0.00180553 -0.92188955 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00000519 -1.06052768 -0.00299556 0.00000587 -0.86390477
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000519 -1.06052768 0.00299556 -0.00000587 -0.86390477
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 -2.42908988 0.00000000 0.00000000 -1.90901804
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26 27 28 29 30
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2 0.00000000 0.00000000 0.41676115 -0.38289905 -0.03554470
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3 0.00000000 0.00000000 -4.65772081 -3.66782233 -2.69153934
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4 0.00000000 0.00000000 0.16857715 0.36917742 0.48889829
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7 0.00000000 0.00000000 -0.60737145 0.16479922 0.29699212
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8 0.80924318 -1.15472466 0.00000000 0.00000000 0.00000000
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|
23 0.86196933 0.00000000 0.00000000 0.31360258 0.00000000
|
||
|
24 0.00000000 -0.00167399 0.00636032 0.00000000 -0.00066768
|
||
|
25 0.81404264 0.00000000 0.00000000 0.26279989 0.00000000
|
||
|
26 0.00000000 -4.38022952 -1.15284472 0.00000000 -2.41330638
|
||
|
27 0.00000000 -0.51556783 1.95889819 0.00000000 -0.10258690
|
||
|
28 0.22962011 0.00000000 0.00000000 1.19770994 0.00000000
|
||
|
29 0.00000000 -1.95889819 -0.51556783 0.00000000 -1.07926342
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 -1.97216917 -0.51906066 0.00000000 -1.05665393
|
||
|
32 0.00000000 -1.15284472 4.38022952 0.00000000 -0.22939129
|
||
|
33 0.22962011 0.00000000 0.00000000 1.19770994 0.00000000
|
||
|
34 0.00000000 -0.51906066 1.97216917 0.00000000 -0.10043781
|
||
|
35 0.42080803 0.00000000 0.00000000 2.65329520 0.00000000
|
||
|
36 7.03931887 -0.00000000 0.00000000 -10.78698309 0.00000000
|
||
|
37 -1.64645245 0.00000000 0.00000000 2.28408130 0.00000000
|
||
|
38 -4.55407268 0.00000000 0.00000000 7.30308674 0.00000000
|
||
|
39 -1.95265878 0.00000000 0.00000000 2.70063803 0.00000000
|
||
|
40 0.00000000 -0.52063413 -0.13702714 0.00000000 1.27483897
|
||
|
41 0.00000000 -0.13702714 0.52063413 0.00000000 0.12117689
|
||
|
42 0.19905649 0.00000000 0.00000000 0.62837893 0.00000000
|
||
|
43 0.00000000 3.66895500 0.96564241 0.00000000 -8.27315694
|
||
|
44 0.00000000 0.96564241 -3.66895500 0.00000000 -0.78638591
|
||
|
45 -1.36428111 0.00000000 0.00000000 -3.66961542 0.00000000
|
||
|
46 0.00000000 -0.23693794 -0.06236035 0.00000000 0.64549430
|
||
|
47 0.00000000 -0.06236035 0.23693794 0.00000000 0.06135598
|
||
|
48 0.10680342 0.00000000 0.00000000 0.30889255 0.00000000
|
||
|
49 -0.29118846 0.00000000 0.00000000 0.48554848 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 -0.00868508 -0.00228585 0.00000000 0.00552312
|
||
|
52 -0.29118846 0.00000000 0.00000000 0.48554848 0.00000000
|
||
|
53 0.00000000 -0.00228585 0.00868508 0.00000000 0.00052499
|
||
|
54 -0.19818043 0.00000000 0.00000000 0.42229332 0.00000000
|
||
|
55 0.46932271 0.00000000 0.00000000 -0.75570191 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00105952 0.00027886 0.00000000 -0.00952745
|
||
|
58 0.46932271 0.00000000 0.00000000 -0.75570191 0.00000000
|
||
|
59 0.00000000 0.00027886 -0.00105952 0.00000000 -0.00090561
|
||
|
60 0.40586646 0.00000000 0.00000000 -0.65766817 0.00000000
|
||
|
61 0.00000000 -2.07191294 -0.54531250 0.00000000 4.61960130
|
||
|
62 0.00000000 -0.24387116 0.92658764 0.00000000 0.19637398
|
||
|
63 0.30702153 0.00000000 0.00000000 0.92416578 0.00000000
|
||
|
64 0.00000000 -0.92658764 -0.24387116 0.00000000 2.06594851
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 -0.95086310 -0.25026029 0.00000000 2.05590492
|
||
|
67 0.00000000 -0.54531250 2.07191294 0.00000000 0.43910558
|
||
|
68 0.30702153 0.00000000 0.00000000 0.92416578 0.00000000
|
||
|
69 0.00000000 -0.25026029 0.95086310 0.00000000 0.19541931
|
||
|
70 0.79024041 0.00000000 0.00000000 1.95419854 0.00000000
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.02587637 -5.06227669 54.60945219 55.01174959
|
||
|
2 0.00000000 -0.13729364 1.08686026 -26.50409789 -26.51760184
|
||
|
3 0.00000000 -0.08954679 3.22303687 -32.06151798 -32.75669714
|
||
|
4 0.00000000 0.01190121 1.45338681 -15.44585656 -15.29704261
|
||
|
5 -0.06670581 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.70177714 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 1.15114705 1.14853450 0.03794409 -0.28510829
|
||
|
8 0.41347205 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 -4.34992428 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 -7.21535582 -5.73229362 -0.06307086 0.98263652
|
||
|
11 -0.03516886 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.36999325 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.54658644 0.45066368 0.04172359 -0.17229033
|
||
|
14 0.00000000 0.04718923 0.15712453 3.54255187 3.53819004
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00007238 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.04718923 0.15712453 3.54255187 3.53819004
|
||
|
18 0.00076146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.09007160 0.50530163 3.56769541 3.48926939
|
||
|
20 0.00000000 0.01671631 -0.20558420 3.30369947 3.36162004
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00066768 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.01671631 -0.20558420 3.30369947 3.36162004
|
||
|
24 0.00702431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.01395722 -0.60899391 3.23910435 3.45790384
|
||
|
26 -0.22939129 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 1.07926342 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 1.77561912 1.47759666 0.04748981 -0.25796330
|
||
|
29 -0.10258690 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.10043781 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 2.41330638 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 1.77561912 1.47759666 0.04748981 -0.25796330
|
||
|
34 1.05665393 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 4.03172355 2.87628820 -0.02596638 -0.39230511
|
||
|
36 0.00000000 2.90084502 5.71881438 53.60597928 -55.99341729
|
||
|
37 0.00000000 -0.74195637 -1.19902355 -26.01983877 26.99334624
|
||
|
38 0.00000000 -1.96543062 -3.62528388 -31.46338757 33.33231804
|
||
|
39 0.00000000 -0.76320932 -1.63621048 -15.16691571 15.57485078
|
||
|
40 0.12117689 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -1.27483897 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 -0.82175438 1.46156813 -0.04327667 -0.28424664
|
||
|
43 -0.78638591 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 8.27315694 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 5.63033405 -7.81809119 0.08143746 0.98083723
|
||
|
46 0.06135598 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.64549430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 -0.42978481 0.60708895 -0.04487425 -0.17145270
|
||
|
49 0.00000000 -0.05909837 -0.20055925 3.47783975 -3.60163859
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00052499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 -0.05909837 -0.20055925 3.47783975 -3.60163859
|
||
|
53 -0.00552312 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 -0.13541860 -0.54195969 3.50391991 -3.55315856
|
||
|
55 0.00000000 0.16566350 0.24720570 3.24207633 -3.42066288
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.00090561 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.16566350 0.24720570 3.24207633 -3.42066288
|
||
|
59 0.00952745 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.29092633 0.62777287 3.17566618 -3.51578247
|
||
|
61 0.43910558 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 -2.06594851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 -1.36509111 1.98639033 -0.05231015 -0.25697981
|
||
|
64 0.19637398 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.19541931 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
67 -4.61960130 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 -1.36509111 1.98639033 -0.05231015 -0.25697981
|
||
|
69 -2.05590492 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 -3.24265874 4.06260786 0.01862222 -0.39243812
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-down orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 0.10935378 0.74447295 -0.04861398 -0.04077375 0.00000000
|
||
|
2 -0.00962153 0.02407874 -0.04400966 0.36285956 0.00000000
|
||
|
3 -0.02860100 -0.77621181 0.50097318 -2.92897326 0.00000000
|
||
|
4 -0.01819127 1.00622302 0.17143580 2.19808835 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.06330275
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.40522794
|
||
|
7 0.00074339 0.01033223 0.10750313 -0.02043996 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.22979872
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.47103963
|
||
|
10 0.00184296 -0.04052127 -0.38986793 0.06777207 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11809417
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.75597120
|
||
|
13 0.00818671 0.01939991 0.18288510 -0.02670347 0.00000000
|
||
|
14 0.00045287 0.00862446 -0.00624320 0.02391844 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005171
|
||
|
17 0.00045287 0.00862446 -0.00624320 0.02391844 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00033103
|
||
|
19 0.00043748 0.00817279 -0.00218667 0.02174147 0.00000000
|
||
|
20 0.00043974 0.07731451 -0.05045878 0.30939347 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018996
|
||
|
23 0.00043974 0.07731451 -0.05045878 0.30939347 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00121603
|
||
|
25 0.00236881 0.07973564 -0.07600331 0.32615760 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.09284048
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.26578419
|
||
|
28 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.04151952
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.04096649
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.59431153
|
||
|
33 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.26224401
|
||
|
35 0.00020000 0.01598238 0.15295365 -0.02592557 0.00000000
|
||
|
36 0.99250758 -0.22294135 -0.10280984 0.11664729 0.00000000
|
||
|
37 -0.00704520 -0.00995828 -0.25098801 -0.06424165 0.00000000
|
||
|
38 -0.00655859 0.02238458 2.60420422 0.52796911 0.00000000
|
||
|
39 -0.00089313 -0.32743787 -2.17674781 -0.95045421 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.08840577
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.56592306
|
||
|
42 -0.00053674 0.00856687 -0.04303527 0.14985561 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.31856026
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -2.03924017
|
||
|
45 0.00152484 -0.04204011 0.14640591 -0.53720052 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.17887933
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 1.14508290
|
||
|
48 -0.00470406 -0.01472207 -0.08284925 0.29334871 0.00000000
|
||
|
49 0.00080142 0.00008583 -0.02358045 -0.00222864 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00011191
|
||
|
52 0.00080142 0.00008583 -0.02358045 -0.00222864 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00071637
|
||
|
54 0.00065338 -0.00075426 -0.02072201 -0.00623503 0.00000000
|
||
|
55 0.00039992 -0.00567453 -0.26857326 -0.05488491 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014568
|
||
|
58 0.00039992 -0.00567453 -0.26857326 -0.05488491 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00093255
|
||
|
60 0.00164018 0.00177637 -0.28758707 -0.03255651 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.12894134
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.36913392
|
||
|
63 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.05766432
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.05726348
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.82540854
|
||
|
68 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.36656797
|
||
|
70 -0.00074598 0.01384792 -0.05807340 0.21355218 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 0.04220351 0.00000000 0.00000000 -0.28628865
|
||
|
2 0.00000000 -0.11485822 0.00000000 0.00000000 0.01109887
|
||
|
3 0.00000000 0.93496727 0.00000000 0.00000000 0.23607686
|
||
|
4 0.00000000 -0.37462549 0.00000000 0.00000000 -0.87143945
|
||
|
5 0.40522794 0.00000000 0.45717500 0.48962292 0.00000000
|
||
|
6 0.06330275 0.00000000 -0.48962292 0.45717500 0.00000000
|
||
|
7 0.00000000 -0.43267316 0.00000000 0.00000000 -0.77589110
|
||
|
8 -1.47103963 0.00000000 -1.66705661 -1.78537566 0.00000000
|
||
|
9 -0.22979872 0.00000000 1.78537566 -1.66705661 0.00000000
|
||
|
10 0.00000000 1.56033534 0.00000000 0.00000000 2.86395573
|
||
|
11 0.75597120 0.00000000 0.93374997 1.00002272 0.00000000
|
||
|
12 0.11809417 0.00000000 -1.00002272 0.93374997 0.00000000
|
||
|
13 0.00000000 -0.81377087 0.00000000 0.00000000 -1.94991320
|
||
|
14 0.00000000 -0.00560616 0.00000000 0.00000000 -0.00472950
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00033103 0.00000000 0.00102259 0.00109517 0.00000000
|
||
|
17 0.00000000 -0.00560616 0.00000000 0.00000000 -0.00472950
|
||
|
18 0.00005171 0.00000000 -0.00109517 0.00102259 0.00000000
|
||
|
19 0.00000000 -0.01342509 0.00000000 0.00000000 -0.00144710
|
||
|
20 0.00000000 -0.11040372 0.00000000 0.00000000 -0.02177087
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00121603 0.00000000 -0.00676515 -0.00724530 0.00000000
|
||
|
23 0.00000000 -0.11040372 0.00000000 0.00000000 -0.02177087
|
||
|
24 0.00018996 0.00000000 0.00724530 -0.00676515 0.00000000
|
||
|
25 0.00000000 -0.05032721 0.00000000 0.00000000 -0.04828274
|
||
|
26 0.59431153 0.00000000 0.66419088 0.71133171 0.00000000
|
||
|
27 0.04151952 0.00000000 -0.31811721 0.29703519 0.00000000
|
||
|
28 0.00000000 -0.28171121 0.00000000 0.00000000 -0.49574222
|
||
|
29 0.26578419 0.00000000 0.29703519 0.31811721 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.26224401 0.00000000 0.29875863 0.31996297 0.00000000
|
||
|
32 0.09284048 0.00000000 -0.71133171 0.66419088 0.00000000
|
||
|
33 0.00000000 -0.28171121 0.00000000 0.00000000 -0.49574222
|
||
|
34 0.04096649 0.00000000 -0.31996297 0.29875863 0.00000000
|
||
|
35 0.00000000 -0.61857192 0.00000000 0.00000000 -1.13008282
|
||
|
36 0.00000000 -0.03122274 0.00000000 0.00000000 0.44830725
|
||
|
37 0.00000000 -0.05167707 0.00000000 0.00000000 0.07155206
|
||
|
38 0.00000000 0.59219529 0.00000000 0.00000000 -0.63867079
|
||
|
39 0.00000000 -0.27351258 0.00000000 0.00000000 0.91918143
|
||
|
40 0.56592306 0.00000000 -0.30133620 -0.32272349 0.00000000
|
||
|
41 0.08840577 0.00000000 0.32272349 -0.30133620 0.00000000
|
||
|
42 0.00000000 0.48037399 0.00000000 0.00000000 -0.66506113
|
||
|
43 -2.03924017 0.00000000 1.09090769 1.16833468 0.00000000
|
||
|
44 -0.31856026 0.00000000 -1.16833468 1.09090769 0.00000000
|
||
|
45 0.00000000 -1.72026104 0.00000000 0.00000000 2.44839719
|
||
|
46 1.14508290 0.00000000 -0.66761314 -0.71499687 0.00000000
|
||
|
47 0.17887933 0.00000000 0.71499687 -0.66761314 0.00000000
|
||
|
48 0.00000000 1.00287244 0.00000000 0.00000000 -1.78991829
|
||
|
49 0.00000000 -0.00381987 0.00000000 0.00000000 0.00822219
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00071637 0.00000000 0.00132388 0.00141784 0.00000000
|
||
|
52 0.00000000 -0.00381987 0.00000000 0.00000000 0.00822219
|
||
|
53 -0.00011191 0.00000000 -0.00141784 0.00132388 0.00000000
|
||
|
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11 12 13 14 15
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16 17 18 19 20
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9 -0.78826823 1.42521284 0.30875162 7.97835621 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 0.00411726
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29 0.24074544 0.13315343 -1.39154297 0.05385083 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00002371
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.52741142 -0.95357583 -0.10682701 -2.76048402 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062862
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.17900521 0.00000000 0.00000000 -0.06578748
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2 0.00000000 -0.02481971 0.00000000 0.00000000 0.01176935
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4 0.00000000 0.55816671 0.00000000 0.00000000 -0.19344075
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 1.64215723 0.00000000 0.00000000 -1.30956906
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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15 -0.08091785 0.00000000 0.00002817 -0.12629396 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.56313348 0.00000000 -0.00020566 0.92189129 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00243266 0.04401198 0.79838128 0.00017810 0.16824346
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 -0.00002054 1.06052768 0.00299557 0.00000067 -0.86390477
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00475421 0.00000000 0.00000077 -0.00345899 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00002054 1.06052768 -0.00299557 -0.00000067 -0.86390477
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 2.42908988 0.00000000 0.00000000 -1.90901804
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36 0.00000000 -0.19499631 0.00000000 0.00000000 -0.03164472
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37 0.00000000 0.02725846 0.00000000 0.00000000 0.01870531
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38 0.00000000 0.32634721 0.00000000 0.00000000 0.47126087
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39 0.00000000 -0.60010250 0.00000000 0.00000000 -0.08389925
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 1.71962510 0.00000000 0.00000000 0.93631767
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 -6.65469294 0.00000000 0.00000000 -3.57326538
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00054440 -0.01508562 -0.06522935 -0.00001455 -0.04139534
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50 -0.12602223 0.00000000 -0.00001680 0.07532036 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 0.91324297 0.00000000 0.00012808 -0.57414937 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00001192 1.11235975 0.00471815 0.00000105 0.62409999
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 -0.00275963 0.00000000 0.00000122 -0.00544805 0.00000000
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68 -0.00001192 1.11235975 -0.00471815 -0.00000105 0.62409999
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 2.54645697 0.00000000 0.00000000 1.35580128
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26 27 28 29 30
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2 0.00000000 0.00000000 0.55090700 0.05995529 0.18891272
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20 0.00000000 0.00000000 0.56529234 1.31642593 -1.54131048
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
35 0.79024041 0.00000000 0.00000000 1.95419854 0.00000000
|
||
|
36 -12.80611828 0.00000000 0.00000000 -4.13171208 0.00000000
|
||
|
37 2.84961647 0.00000000 0.00000000 0.79643492 0.00000000
|
||
|
38 8.48695525 0.00000000 0.00000000 2.95187674 0.00000000
|
||
|
39 3.37215787 0.00000000 0.00000000 0.91027028 0.00000000
|
||
|
40 0.00000000 1.19197667 -0.24631397 0.00000000 -0.70101629
|
||
|
41 0.00000000 0.24631397 1.19197667 0.00000000 -0.07427641
|
||
|
42 0.14658321 0.00000000 0.00000000 0.80614273 0.00000000
|
||
|
43 0.00000000 -7.91483320 1.63554707 0.00000000 4.34520818
|
||
|
44 0.00000000 -1.63554707 -7.91483320 0.00000000 0.46039798
|
||
|
45 -0.82999595 0.00000000 0.00000000 -4.86565060 0.00000000
|
||
|
46 0.00000000 0.57846294 -0.11953548 0.00000000 -0.36959211
|
||
|
47 0.00000000 0.11953548 0.57846294 0.00000000 -0.03916026
|
||
|
48 0.08750106 0.00000000 0.00000000 0.39282356 0.00000000
|
||
|
49 0.53869497 0.00000000 0.00000000 0.19834705 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.01010150 -0.00208741 0.00000000 0.00076063
|
||
|
52 0.53869497 0.00000000 0.00000000 0.19834705 0.00000000
|
||
|
53 0.00000000 0.00208741 0.01010150 0.00000000 0.00008059
|
||
|
54 0.48450211 0.00000000 0.00000000 0.18673934 0.00000000
|
||
|
55 -0.86196933 0.00000000 0.00000000 -0.31360258 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 -0.00644084 0.00133096 0.00000000 0.00701670
|
||
|
58 -0.86196933 0.00000000 0.00000000 -0.31360258 0.00000000
|
||
|
59 0.00000000 -0.00133096 -0.00644084 0.00000000 0.00074346
|
||
|
60 -0.81404264 0.00000000 0.00000000 -0.26279989 0.00000000
|
||
|
61 0.00000000 4.43568461 -0.91660440 0.00000000 -2.41068991
|
||
|
62 0.00000000 0.40991795 1.98369846 0.00000000 -0.11422973
|
||
|
63 0.22962011 0.00000000 0.00000000 1.19770994 0.00000000
|
||
|
64 0.00000000 1.98369846 -0.40991795 0.00000000 -1.07809330
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 1.99713746 -0.41269503 0.00000000 -1.05550833
|
||
|
67 0.00000000 0.91660440 4.43568461 0.00000000 -0.25542545
|
||
|
68 0.22962011 0.00000000 0.00000000 1.19770994 0.00000000
|
||
|
69 0.00000000 0.41269503 1.99713746 0.00000000 -0.11183674
|
||
|
70 0.42080803 0.00000000 0.00000000 2.65329520 0.00000000
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 2.90084502 -5.71881438 53.60597928 55.99341729
|
||
|
2 0.00000000 -0.74195637 1.19902355 -26.01983877 -26.99334624
|
||
|
3 0.00000000 -1.96543062 3.62528388 -31.46338758 -33.33231804
|
||
|
4 0.00000000 -0.76320932 1.63621048 -15.16691572 -15.57485078
|
||
|
5 0.13492954 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.27345681 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.82175438 1.46156813 0.04327667 -0.28424664
|
||
|
8 -0.87563472 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 8.26418734 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 -5.63033405 -7.81809119 -0.08143746 0.98083723
|
||
|
11 0.06831941 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.64479446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.42978481 0.60708895 0.04487425 -0.17145270
|
||
|
14 0.00000000 -0.05909837 0.20055925 3.47783975 3.60163859
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00058457 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 -0.05909837 0.20055925 3.47783975 3.60163859
|
||
|
18 0.00551714 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 -0.13541860 0.54195969 3.50391991 3.55315855
|
||
|
20 0.00000000 0.16566350 -0.24720570 3.24207634 3.42066288
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00100839 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.16566350 -0.24720570 3.24207634 3.42066288
|
||
|
24 -0.00951712 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.29092633 -0.62777287 3.17566618 3.51578247
|
||
|
26 0.48894072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 -2.06370865 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 1.36509111 1.98639033 0.05231015 -0.25697981
|
||
|
29 0.21866094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.21759792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 -4.61459282 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 1.36509111 1.98639033 0.05231015 -0.25697981
|
||
|
34 -2.05367595 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 3.24265874 4.06260786 -0.01862222 -0.39243812
|
||
|
36 0.00000000 0.02587637 5.06227669 54.60945219 -55.01174960
|
||
|
37 0.00000000 -0.13729364 -1.08686026 -26.50409789 26.51760184
|
||
|
38 0.00000000 -0.08954679 -3.22303687 -32.06151798 32.75669715
|
||
|
39 0.00000000 0.01190121 -1.45338681 -15.44585656 15.29704261
|
||
|
40 -0.07427641 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.70101629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 -1.15114705 1.14853450 -0.03794409 -0.28510829
|
||
|
43 0.46039798 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 -4.34520818 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 7.21535582 -5.73229362 0.06307086 0.98263652
|
||
|
46 -0.03916026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.36959211 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 -0.54658644 0.45066368 -0.04172359 -0.17229033
|
||
|
49 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00008059 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004
|
||
|
53 -0.00076063 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.09007160 -0.50530163 3.56769541 -3.48926939
|
||
|
55 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00074346 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004
|
||
|
59 -0.00701670 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.01395722 0.60899391 3.23910435 -3.45790384
|
||
|
61 -0.25542545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 1.07809330 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
|
||
|
64 -0.11422973 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -0.11183674 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
67 2.41068991 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
|
||
|
69 1.05550833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 -4.03172355 2.87628820 0.02596638 -0.39230511
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-up orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49819377
|
||
|
2 0.05983443
|
||
|
3 0.24804963
|
||
|
4 0.34767873
|
||
|
5 0.43874723
|
||
|
6 0.43874723
|
||
|
7 0.52474463
|
||
|
8 0.61121294
|
||
|
9 0.61121294
|
||
|
10 0.86438854
|
||
|
11 1.14983555
|
||
|
12 1.24434402
|
||
|
13 1.62512306
|
||
|
14 1.82926697
|
||
|
15 1.82926697
|
||
|
16 1.90165463
|
||
|
17 1.90165463
|
||
|
18 1.91319813
|
||
|
19 1.91319813
|
||
|
20 2.04243692
|
||
|
21 2.04243692
|
||
|
22 2.07011727
|
||
|
23 2.13722464
|
||
|
24 2.13722464
|
||
|
25 2.23416505
|
||
|
26 2.41015577
|
||
|
27 2.41015577
|
||
|
28 3.02794958
|
||
|
29 3.05482890
|
||
|
30 3.17255477
|
||
|
31 4.40105096
|
||
|
32 4.40105096
|
||
|
33 4.43330526
|
||
|
34 4.52953603
|
||
|
35 4.52953603
|
||
|
36 4.75001875
|
||
|
37 5.96786379
|
||
|
38 5.96786379
|
||
|
39 6.02382388
|
||
|
40 6.04140609
|
||
|
41 6.04140609
|
||
|
42 6.05378181
|
||
|
43 6.05378181
|
||
|
44 6.08405026
|
||
|
45 6.08405026
|
||
|
46 6.09643109
|
||
|
47 6.09643109
|
||
|
48 6.21142903
|
||
|
49 6.21142903
|
||
|
50 6.56884943
|
||
|
51 8.04383338
|
||
|
52 8.04383338
|
||
|
53 8.10575273
|
||
|
54 8.10575273
|
||
|
55 8.17611844
|
||
|
56 8.17611844
|
||
|
57 8.23284687
|
||
|
58 8.37781599
|
||
|
59 8.37781599
|
||
|
60 8.99513737
|
||
|
61 9.62886576
|
||
|
62 9.69310573
|
||
|
63 9.69310573
|
||
|
64 9.70124070
|
||
|
65 9.76082712
|
||
|
66 9.76082712
|
||
|
67 9.88783874
|
||
|
68 9.97212193
|
||
|
69 22.49289512
|
||
|
70 23.10715467
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-down orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49819377
|
||
|
2 0.05983443
|
||
|
3 0.24804963
|
||
|
4 0.34767873
|
||
|
5 0.43874723
|
||
|
6 0.43874723
|
||
|
7 0.52474463
|
||
|
8 0.61121294
|
||
|
9 0.61121294
|
||
|
10 0.86438854
|
||
|
11 1.14983555
|
||
|
12 1.24434402
|
||
|
13 1.62512306
|
||
|
14 1.82926697
|
||
|
15 1.82926697
|
||
|
16 1.90165463
|
||
|
17 1.90165463
|
||
|
18 1.91319813
|
||
|
19 1.91319813
|
||
|
20 2.04243692
|
||
|
21 2.04243692
|
||
|
22 2.07011727
|
||
|
23 2.13722464
|
||
|
24 2.13722464
|
||
|
25 2.23416505
|
||
|
26 2.41015577
|
||
|
27 2.41015577
|
||
|
28 3.02794958
|
||
|
29 3.05482890
|
||
|
30 3.17255477
|
||
|
31 4.40105096
|
||
|
32 4.40105096
|
||
|
33 4.43330526
|
||
|
34 4.52953603
|
||
|
35 4.52953603
|
||
|
36 4.75001875
|
||
|
37 5.96786379
|
||
|
38 5.96786379
|
||
|
39 6.02382388
|
||
|
40 6.04140609
|
||
|
41 6.04140609
|
||
|
42 6.05378181
|
||
|
43 6.05378181
|
||
|
44 6.08405026
|
||
|
45 6.08405026
|
||
|
46 6.09643109
|
||
|
47 6.09643109
|
||
|
48 6.21142903
|
||
|
49 6.21142903
|
||
|
50 6.56884943
|
||
|
51 8.04383338
|
||
|
52 8.04383338
|
||
|
53 8.10575273
|
||
|
54 8.10575273
|
||
|
55 8.17611844
|
||
|
56 8.17611844
|
||
|
57 8.23284687
|
||
|
58 8.37781599
|
||
|
59 8.37781599
|
||
|
60 8.99513737
|
||
|
61 9.62886576
|
||
|
62 9.69310573
|
||
|
63 9.69310573
|
||
|
64 9.70124070
|
||
|
65 9.76082712
|
||
|
66 9.76082712
|
||
|
67 9.88783874
|
||
|
68 9.97212193
|
||
|
69 22.49289512
|
||
|
70 23.10715467
|
||
|
|
||
|
Total CPU time for UHF = 2.275 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 15.489 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| Configuration Interaction Singles |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
UCIS calculation: spin-conserved manifold
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.295537 | 8.041978 |
|
||
|
| 2 | 0.328199 | 8.930745 |
|
||
|
| 3 | 0.456225 | 12.414511 |
|
||
|
| 4 | 0.479236 | 13.040682 |
|
||
|
| 5 | 0.560210 | 15.244098 |
|
||
|
| 6 | 0.560210 | 15.244098 |
|
||
|
| 7 | 0.607151 | 16.521414 |
|
||
|
| 8 | 0.607151 | 16.521414 |
|
||
|
| 9 | 0.620339 | 16.880275 |
|
||
|
| 10 | 0.624200 | 16.985343 |
|
||
|
| 11 | 0.680135 | 18.507424 |
|
||
|
| 12 | 0.712609 | 19.391081 |
|
||
|
| 13 | 0.829185 | 22.563274 |
|
||
|
| 14 | 0.829185 | 22.563274 |
|
||
|
| 15 | 0.842468 | 22.924723 |
|
||
|
| 16 | 0.842468 | 22.924723 |
|
||
|
| 17 | 1.059885 | 28.840929 |
|
||
|
| 18 | 1.073708 | 29.217075 |
|
||
|
| 19 | 1.253426 | 34.107462 |
|
||
|
| 20 | 1.261305 | 34.321845 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Transition dipole moment (au)
|
||
|
---------------------------------------------------------------
|
||
|
# X Y Z dip. str. osc. str.
|
||
|
---------------------------------------------------------------
|
||
|
1 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
2 0.000000 -0.000000 1.218187 1.483978 0.324693
|
||
|
3 0.000000 0.000000 0.404192 0.163371 0.049689
|
||
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
5 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
6 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
7 -0.138179 1.334734 0.000000 1.800607 0.728827
|
||
|
8 -1.334734 -0.138179 0.000000 1.800607 0.728827
|
||
|
9 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
10 -0.000000 -0.000000 -0.338792 0.114780 0.047764
|
||
|
11 -0.000000 0.000000 -0.666457 0.444165 0.201395
|
||
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
13 0.110943 -0.062236 0.000000 0.016182 0.008945
|
||
|
14 -0.062236 -0.110943 -0.000000 0.016182 0.008945
|
||
|
15 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
17 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
18 -0.000000 0.000000 -0.177968 0.031673 0.022671
|
||
|
19 0.000000 -0.000000 -0.057081 0.003258 0.002723
|
||
|
20 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 1: 8.041978 eV f = 0.0000 <S**2> = 0.3240
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.688017
|
||
|
1A -> 4A = 0.138592
|
||
|
1B -> 2B = -0.688017
|
||
|
1B -> 4B = 0.138592
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 2: 8.930745 eV f = 0.3247 <S**2> = 0.1455
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.688066
|
||
|
1A -> 4A = -0.101531
|
||
|
1B -> 2B = -0.688066
|
||
|
1B -> 4B = 0.101531
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 3: 12.414511 eV f = 0.0497 <S**2> = 1.1669
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.103464
|
||
|
1A -> 3A = 0.692668
|
||
|
1B -> 2B = 0.103464
|
||
|
1B -> 3B = -0.692668
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 4: 13.040682 eV f = 0.0000 <S**2> = 0.9745
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 3A = -0.697533
|
||
|
1B -> 3B = -0.697533
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 5: 15.244098 eV f = 0.0000 <S**2> = 1.2516
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.139201
|
||
|
1A -> 6A = 0.675539
|
||
|
1A -> 8A = -0.137086
|
||
|
1B -> 5B = 0.541297
|
||
|
1B -> 6B = 0.427466
|
||
|
1B -> 9B = -0.144472
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 6: 15.244098 eV f = 0.0000 <S**2> = 1.2516
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.675539
|
||
|
1A -> 6A = 0.139201
|
||
|
1A -> 9A = -0.137086
|
||
|
1B -> 5B = 0.427466
|
||
|
1B -> 6B = -0.541297
|
||
|
1B -> 8B = 0.144472
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 7: 16.521414 eV f = 0.7288 <S**2> = 0.7837
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.272718
|
||
|
1A -> 6A = -0.621655
|
||
|
1A -> 8A = 0.192738
|
||
|
1B -> 5B = 0.677934
|
||
|
1B -> 8B = 0.156099
|
||
|
1B -> 9B = -0.118171
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 8: 16.521414 eV f = 0.7288 <S**2> = 0.7837
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.621655
|
||
|
1A -> 6A = 0.272718
|
||
|
1A -> 9A = 0.192738
|
||
|
1B -> 6B = -0.677934
|
||
|
1B -> 8B = 0.118171
|
||
|
1B -> 9B = 0.156099
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 9: 16.880275 eV f = 0.0000 <S**2> = 0.9826
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.139887
|
||
|
1A -> 4A = 0.683463
|
||
|
1B -> 2B = 0.139887
|
||
|
1B -> 4B = 0.683463
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 10: 16.985343 eV f = 0.0478 <S**2> = 0.8554
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.117669
|
||
|
1A -> 4A = 0.657777
|
||
|
1A -> 7A = 0.217277
|
||
|
1B -> 2B = -0.117669
|
||
|
1B -> 4B = -0.657777
|
||
|
1B -> 7B = -0.217277
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 11: 18.507424 eV f = 0.2014 <S**2> = 1.1649
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.233151
|
||
|
1A -> 7A = 0.650063
|
||
|
1A -> 10A = 0.120159
|
||
|
1B -> 4B = 0.233151
|
||
|
1B -> 7B = -0.650063
|
||
|
1B -> 10B = 0.120159
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 12: 19.391081 eV f = 0.0000 <S**2> = 0.6656
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = 0.687146
|
||
|
1A -> 10A = 0.131109
|
||
|
1B -> 7B = 0.687146
|
||
|
1B -> 10B = -0.131109
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 13: 22.563274 eV f = 0.0089 <S**2> = 1.2144
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.192736
|
||
|
1A -> 8A = -0.287513
|
||
|
1A -> 9A = -0.614273
|
||
|
1B -> 5B = 0.121556
|
||
|
1B -> 6B = -0.154638
|
||
|
1B -> 8B = -0.646225
|
||
|
1B -> 9B = -0.205884
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 14: 22.563274 eV f = 0.0089 <S**2> = 1.2144
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = -0.192736
|
||
|
1A -> 8A = -0.614273
|
||
|
1A -> 9A = 0.287513
|
||
|
1B -> 5B = 0.154638
|
||
|
1B -> 6B = 0.121556
|
||
|
1B -> 8B = -0.205884
|
||
|
1B -> 9B = 0.646225
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 15: 22.924723 eV f = 0.0000 <S**2> = 0.7498
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.134789
|
||
|
1A -> 8A = -0.453182
|
||
|
1A -> 9A = -0.520112
|
||
|
1B -> 5B = -0.123175
|
||
|
1B -> 8B = 0.689549
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 16: 22.924723 eV f = 0.0000 <S**2> = 0.7498
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = -0.134789
|
||
|
1A -> 8A = -0.520112
|
||
|
1A -> 9A = 0.453182
|
||
|
1B -> 6B = -0.123175
|
||
|
1B -> 9B = -0.689549
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 17: 28.840929 eV f = 0.0000 <S**2> = 1.3002
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = -0.123831
|
||
|
1A -> 10A = 0.686308
|
||
|
1B -> 7B = -0.123831
|
||
|
1B -> 10B = -0.686308
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 18: 29.217075 eV f = 0.0227 <S**2> = 0.6999
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = -0.113419
|
||
|
1A -> 10A = 0.688403
|
||
|
1B -> 7B = 0.113419
|
||
|
1B -> 10B = 0.688403
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 19: 34.107462 eV f = 0.0027 <S**2> = 1.0798
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.692559
|
||
|
1B -> 11B = -0.692559
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 20: 34.321845 eV f = 0.0000 <S**2> = 0.9858
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.683580
|
||
|
1A -> 12A = -0.147968
|
||
|
1B -> 11B = 0.683580
|
||
|
1B -> 12B = -0.147968
|
||
|
|
||
|
Thomas-Reiche-Kuhn sum rule = 2.124479
|
||
|
|
||
|
Total CPU time for CIS = 0.006 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 18.973 seconds
|
||
|
|