2690 lines
196 KiB
Plaintext
2690 lines
196 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 3.564014 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 3.3070207196
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------------------
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Nuclear repulsion energy = 0.3023869775
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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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------------------
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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 = 1.249 seconds
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Lowdin orthogonalization
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|
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|
************************************************
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* Unrestricted Hartree-Fock calculation *
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|
************************************************
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|
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----------------------------------------------------------
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|
| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9633340226 | -0.6710198682 | 1.000000 |
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|
| 2 | -0.9780474579 | -0.6555556530 | 0.024686 |
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|
| 3 | -0.9797968738 | -0.6494769681 | 0.008943 |
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|
| 4 | -0.9800288041 | -0.6472088140 | 0.003334 |
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|
| 5 | -0.9800632333 | -0.6463695415 | 0.001284 |
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|
| 6 | -0.9800689250 | -0.6460585394 | 0.000511 |
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|
| 7 | -0.9800699549 | -0.6459428866 | 0.000210 |
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|
| 8 | -0.9800701541 | -0.6458997171 | 0.000089 |
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|
| 9 | -0.9800701944 | -0.6458835467 | 0.000039 |
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|
| 10 | -0.9800702027 | -0.6458774704 | 0.000017 |
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|
| 11 | -0.9800702045 | -0.6458751806 | 0.000008 |
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|
| 12 | -0.9800702049 | -0.6458743156 | 0.000004 |
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|
| 13 | -0.9800702049 | -0.6458739880 | 0.000002 |
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|
| 14 | -0.9800702050 | -0.6458738638 | 0.000001 |
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|
| 15 | -0.9800702050 | -0.6458738166 | 0.000000 |
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|
| 16 | -0.9800702050 | -0.6458737986 | 0.000000 |
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|||
|
| 17 | -0.9800702050 | -0.6458737917 | 0.000000 |
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|||
|
----------------------------------------------------------
|
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|
|
|||
|
-------------------------------------------------
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|
Summary
|
|||
|
-------------------------------------------------
|
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|
One-electron energy: -1.5591585624 au
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|
One-electron a energy: -1.5591585624 au
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|||
|
One-electron b energy: 0.0000000000 au
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|||
|
Kinetic energy: 1.0694363856 au
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|
Kinetic a energy: 1.0694363856 au
|
|||
|
Kinetic b energy: 0.0000000000 au
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|||
|
Potential energy: -2.6285949480 au
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|||
|
Potential a energy: -2.6285949480 au
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|||
|
Potential b energy: 0.0000000000 au
|
|||
|
-------------------------------------------------
|
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|
Two-electron energy: 0.2767013799 au
|
|||
|
Two-electron aa energy: 0.2767013799 au
|
|||
|
Two-electron ab energy: 0.0000000000 au
|
|||
|
Two-electron bb energy: 0.0000000000 au
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|||
|
Hartree energy: 0.9225751716 au
|
|||
|
Hartree aa energy: 0.9225751716 au
|
|||
|
Hartree ab energy: 0.0000000000 au
|
|||
|
Hartree bb energy: 0.0000000000 au
|
|||
|
Exchange energy: -0.6458737917 au
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|
Exchange a energy: -0.6458737917 au
|
|||
|
Exchange b energy: 0.0000000000 au
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|||
|
-------------------------------------------------
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|
Electronic energy: -1.2824571825 au
|
|||
|
Nuclear repulsion: 0.3023869775 au
|
|||
|
UHF energy: -0.9800702050 au
|
|||
|
-------------------------------------------------
|
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|
UHF HOMO a energy: -11.481494 eV
|
|||
|
UHF LUMO a energy: 6.277669 eV
|
|||
|
UHF HOMOa-LUMOa gap: 17.759163 eV
|
|||
|
-------------------------------------------------
|
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|
UHF HOMO b energy: 0.000000 eV
|
|||
|
UHF LUMO b energy: 0.220195 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 0.69719710 -0.76459557 0.09152252 -0.01326973 0.00000000
|
|||
|
2 -0.00446013 0.00067586 0.17548157 -0.19061093 0.00000000
|
|||
|
3 -0.01696382 -0.01528251 -1.82612376 1.86178471 0.00000000
|
|||
|
4 -0.06128643 -0.08915482 1.21471800 -2.13054162 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.46913519
|
|||
|
7 -0.00354244 0.00033505 -0.06836544 -0.07742129 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438280
|
|||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787345
|
|||
|
10 0.01821465 0.00573411 0.24440493 0.28774706 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.14076047
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.93396986
|
|||
|
13 0.00237681 0.00995323 -0.12915219 -0.11851224 0.00000000
|
|||
|
14 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00010606
|
|||
|
17 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00070372
|
|||
|
19 0.00053468 -0.00038037 0.01484412 -0.01681341 0.00000000
|
|||
|
20 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00037268
|
|||
|
23 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247276
|
|||
|
25 0.00314325 0.00032978 0.21004698 -0.18253797 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30625064
|
|||
|
28 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.04615565
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.04561006
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68479724
|
|||
|
33 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30263059
|
|||
|
35 -0.00572947 -0.00063915 -0.09566947 -0.11299830 0.00000000
|
|||
|
36 0.69719640 0.76459593 0.09152218 0.01326984 0.00000000
|
|||
|
37 -0.00446016 -0.00067586 0.17548110 0.19061141 0.00000000
|
|||
|
38 -0.01696394 0.01528213 -1.82611915 -1.86178955 0.00000000
|
|||
|
39 -0.06128605 0.08915526 1.21471258 2.13054476 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.46913523
|
|||
|
42 0.00354245 0.00033514 0.06836561 -0.07742116 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438281
|
|||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787356
|
|||
|
45 -0.01821467 0.00573381 -0.24440559 0.28774658 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.14076049
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.93396995
|
|||
|
48 -0.00237671 0.00995351 0.12915243 -0.11851198 0.00000000
|
|||
|
49 0.00050431 0.00054212 0.01698354 0.01479118 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010606
|
|||
|
52 0.00050431 0.00054212 0.01698354 0.01479118 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070372
|
|||
|
54 0.00053468 0.00038038 0.01484408 0.01681345 0.00000000
|
|||
|
55 0.00015923 0.00114995 0.18886979 0.19318138 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00037268
|
|||
|
58 0.00015923 0.00114995 0.18886979 0.19318138 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00247276
|
|||
|
60 0.00314325 -0.00032974 0.21004653 0.18253853 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30625066
|
|||
|
63 0.00292505 -0.00046202 0.04328532 -0.05267085 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.04615565
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04561007
|
|||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68479729
|
|||
|
68 0.00292505 -0.00046202 0.04328532 -0.05267085 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30263061
|
|||
|
70 0.00572948 -0.00063902 0.09566972 -0.11299812 0.00000000
|
|||
|
6 7 8 9 10
|
|||
|
1 0.00000000 -0.01690075 0.00000000 0.00000000 0.46379841
|
|||
|
2 0.00000000 0.04910883 0.00000000 0.00000000 0.01643449
|
|||
|
3 0.00000000 -0.64200717 0.00000000 0.00000000 -0.38365605
|
|||
|
4 0.00000000 0.30278736 0.00000000 0.00000000 1.00551923
|
|||
|
5 0.46913519 0.00000000 0.51186141 -0.19858656 0.00000000
|
|||
|
6 -0.07070431 0.00000000 -0.19858656 -0.51186141 0.00000000
|
|||
|
7 0.00000000 0.43929094 0.00000000 0.00000000 0.72130765
|
|||
|
8 -1.68787345 0.00000000 -1.85287684 0.71885952 0.00000000
|
|||
|
9 0.25438280 0.00000000 0.71885952 1.85287684 0.00000000
|
|||
|
10 0.00000000 -1.57899434 0.00000000 0.00000000 -2.64442321
|
|||
|
11 0.93396986 0.00000000 1.12740373 -0.43739815 0.00000000
|
|||
|
12 -0.14076047 0.00000000 -0.43739815 -1.12740373 0.00000000
|
|||
|
13 0.00000000 0.92185406 0.00000000 0.00000000 2.02629896
|
|||
|
14 0.00000000 0.00394637 0.00000000 0.00000000 0.01032534
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00070372 0.00000000 0.00076438 -0.00029656 0.00000000
|
|||
|
17 0.00000000 0.00394637 0.00000000 0.00000000 0.01032534
|
|||
|
18 -0.00010606 0.00000000 -0.00029656 -0.00076438 0.00000000
|
|||
|
19 0.00000000 0.00625807 0.00000000 0.00000000 0.00620347
|
|||
|
20 0.00000000 0.06747345 0.00000000 0.00000000 0.05220699
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.00247276 0.00000000 -0.00513430 0.00199195 0.00000000
|
|||
|
23 0.00000000 0.06747345 0.00000000 0.00000000 0.05220699
|
|||
|
24 0.00037268 0.00000000 0.00199195 0.00513430 0.00000000
|
|||
|
25 0.00000000 0.02614354 0.00000000 0.00000000 0.10147677
|
|||
|
26 0.68479724 0.00000000 0.74034414 -0.28723087 0.00000000
|
|||
|
27 -0.04615565 0.00000000 -0.12845355 -0.33109196 0.00000000
|
|||
|
28 0.00000000 0.28096790 0.00000000 0.00000000 0.46088013
|
|||
|
29 0.30625064 0.00000000 0.33109196 -0.12845355 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.30263059 0.00000000 0.33496795 -0.12995732 0.00000000
|
|||
|
32 -0.10320717 0.00000000 -0.28723087 -0.74034414 0.00000000
|
|||
|
33 0.00000000 0.28096790 0.00000000 0.00000000 0.46088013
|
|||
|
34 -0.04561006 0.00000000 -0.12995732 -0.33496795 0.00000000
|
|||
|
35 0.00000000 0.63193360 0.00000000 0.00000000 1.04185563
|
|||
|
36 0.00000000 -0.01690057 0.00000000 0.00000000 -0.46379811
|
|||
|
37 0.00000000 0.04910878 0.00000000 0.00000000 -0.01643431
|
|||
|
38 0.00000000 -0.64200687 0.00000000 0.00000000 0.38365508
|
|||
|
39 0.00000000 0.30278720 0.00000000 0.00000000 -1.00551910
|
|||
|
40 0.46913523 0.00000000 -0.51186136 0.19858655 0.00000000
|
|||
|
41 -0.07070431 0.00000000 0.19858655 0.51186136 0.00000000
|
|||
|
42 0.00000000 -0.43929091 0.00000000 0.00000000 0.72130766
|
|||
|
43 -1.68787356 0.00000000 1.85287667 -0.71885945 0.00000000
|
|||
|
44 0.25438281 0.00000000 -0.71885945 -1.85287667 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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26 27 28 29 30
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2 -2.26545063 0.00000000 0.00000000 1.05314208 0.00000000
|
|||
|
3 -6.73658399 0.00000000 0.00000000 3.26713957 0.00000000
|
|||
|
4 -2.73169079 0.00000000 0.00000000 1.07337657 0.00000000
|
|||
|
5 0.00000000 -0.00921469 0.92684860 0.00000000 0.81081257
|
|||
|
6 0.00000000 -0.92684860 -0.00921469 0.00000000 -0.69909683
|
|||
|
7 0.20923442 0.00000000 0.00000000 -1.14053770 0.00000000
|
|||
|
8 0.00000000 0.06229396 -6.26576342 0.00000000 -5.12031040
|
|||
|
9 0.00000000 6.26576342 0.06229396 0.00000000 4.41482148
|
|||
|
10 -1.28779217 0.00000000 0.00000000 6.62255354 0.00000000
|
|||
|
11 0.00000000 -0.00436218 0.43876450 0.00000000 0.41537887
|
|||
|
12 0.00000000 -0.43876450 -0.00436218 0.00000000 -0.35814695
|
|||
|
13 0.10674646 0.00000000 0.00000000 -0.64756640 0.00000000
|
|||
|
14 -0.43874107 0.00000000 0.00000000 0.16856217 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00002447 -0.00246087 0.00000000 0.00248746
|
|||
|
17 -0.43874107 0.00000000 0.00000000 0.16856217 0.00000000
|
|||
|
18 0.00000000 0.00246087 0.00002447 0.00000000 -0.00214473
|
|||
|
19 -0.37248400 0.00000000 0.00000000 0.25731633 0.00000000
|
|||
|
20 0.69031197 0.00000000 0.00000000 -0.31549816 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 -0.00005312 0.00534286 0.00000000 -0.00295155
|
|||
|
23 0.69031197 0.00000000 0.00000000 -0.31549816 0.00000000
|
|||
|
24 0.00000000 -0.00534286 -0.00005312 0.00000000 0.00254488
|
|||
|
25 0.63181452 0.00000000 0.00000000 -0.30394515 0.00000000
|
|||
|
26 0.00000000 -0.03494968 3.51537190 0.00000000 2.85547248
|
|||
|
27 0.00000000 -1.57212211 -0.01562997 0.00000000 -1.10105708
|
|||
|
28 0.35219482 0.00000000 0.00000000 -1.62300120 0.00000000
|
|||
|
29 0.00000000 -0.01562997 1.57212211 0.00000000 1.27700611
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.01596900 1.60622255 0.00000000 1.24558034
|
|||
|
32 0.00000000 -3.51537190 -0.03494968 0.00000000 -2.46203848
|
|||
|
33 0.35219482 0.00000000 0.00000000 -1.62300120 0.00000000
|
|||
|
34 0.00000000 -1.60622255 -0.01596900 0.00000000 -1.07396123
|
|||
|
35 0.68199551 0.00000000 0.00000000 -3.54150969 0.00000000
|
|||
|
36 10.20164058 0.00000000 0.00000000 4.86254701 0.00000000
|
|||
|
37 -2.26545229 0.00000000 0.00000000 -1.05313971 0.00000000
|
|||
|
38 -6.73658873 0.00000000 0.00000000 -3.26713252 0.00000000
|
|||
|
39 -2.73169257 0.00000000 0.00000000 -1.07337368 0.00000000
|
|||
|
40 0.00000000 -0.00921474 0.92685330 0.00000000 -0.81080954
|
|||
|
41 0.00000000 -0.92685330 -0.00921474 0.00000000 0.69909421
|
|||
|
42 -0.20923498 0.00000000 0.00000000 -1.14053794 0.00000000
|
|||
|
43 0.00000000 0.06229425 -6.26579300 0.00000000 5.12028980
|
|||
|
44 0.00000000 6.26579300 0.06229425 0.00000000 -4.41480372
|
|||
|
45 1.28779629 0.00000000 0.00000000 6.62255498 0.00000000
|
|||
|
46 0.00000000 -0.00436220 0.43876690 0.00000000 -0.41537743
|
|||
|
47 0.00000000 -0.43876690 -0.00436220 0.00000000 0.35814571
|
|||
|
48 -0.10674713 0.00000000 0.00000000 -0.64756650 0.00000000
|
|||
|
49 -0.43874125 0.00000000 0.00000000 -0.16856172 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 -0.00002447 0.00246085 0.00000000 0.00248748
|
|||
|
52 -0.43874125 0.00000000 0.00000000 -0.16856172 0.00000000
|
|||
|
53 0.00000000 -0.00246085 -0.00002447 0.00000000 -0.00214475
|
|||
|
54 -0.37248470 0.00000000 0.00000000 -0.25731586 0.00000000
|
|||
|
55 0.69031229 0.00000000 0.00000000 0.31549745 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00005312 -0.00534284 0.00000000 -0.00295157
|
|||
|
58 0.69031229 0.00000000 0.00000000 0.31549745 0.00000000
|
|||
|
59 0.00000000 0.00534284 0.00005312 0.00000000 0.00254490
|
|||
|
60 0.63181539 0.00000000 0.00000000 0.30394449 0.00000000
|
|||
|
61 0.00000000 -0.03494984 3.51538839 0.00000000 -2.85546091
|
|||
|
62 0.00000000 -1.57212948 -0.01563005 0.00000000 1.10105262
|
|||
|
63 -0.35219575 0.00000000 0.00000000 -1.62300151 0.00000000
|
|||
|
64 0.00000000 -0.01563005 1.57212948 0.00000000 -1.27700094
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 -0.01596907 1.60622974 0.00000000 -1.24557506
|
|||
|
67 0.00000000 -3.51538839 -0.03494984 0.00000000 2.46202851
|
|||
|
68 -0.35219575 0.00000000 0.00000000 -1.62300151 0.00000000
|
|||
|
69 0.00000000 -1.60622974 -0.01596907 0.00000000 1.07395667
|
|||
|
70 -0.68199794 0.00000000 0.00000000 -3.54151054 0.00000000
|
|||
|
66 67 68 69 70
|
|||
|
1 0.00000000 -1.41983515 7.64566838 54.71565645 55.57149568
|
|||
|
2 0.00000000 0.19279336 -1.65791120 -26.51605108 -26.79513491
|
|||
|
3 0.00000000 0.84355905 -4.82874375 -32.09876458 -33.12956410
|
|||
|
4 0.00000000 0.40009898 -2.07877798 -15.48558179 -15.43650233
|
|||
|
5 0.69909683 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.81081257 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 1.07404327 -1.27363946 -0.05066246 -0.41040184
|
|||
|
8 -4.41482148 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 -5.12031040 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 -6.73025638 5.64801457 0.28770036 1.38321495
|
|||
|
11 0.35814695 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.41537887 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.51323485 -0.24027149 0.01380128 -0.18563747
|
|||
|
14 0.00000000 0.07034043 -0.24140563 3.54699781 3.57168599
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00214473 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.07034043 -0.24140563 3.54699781 3.57168599
|
|||
|
18 0.00248746 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.20137038 -0.75964338 3.53018427 3.51555033
|
|||
|
20 0.00000000 -0.06763989 0.29990465 3.30714522 3.38331815
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.00254488 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 -0.06763989 0.29990465 3.30714522 3.38331815
|
|||
|
24 -0.00295155 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 -0.06294890 1.08393901 3.23054638 3.61721223
|
|||
|
26 2.46203848 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 1.27700611 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 1.65442743 -1.48650173 -0.04252735 -0.34945668
|
|||
|
29 1.10105708 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 1.07396123 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
32 2.85547248 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 1.65442743 -1.48650173 -0.04252735 -0.34945668
|
|||
|
34 1.24558034 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 3.78949299 -2.61539856 -0.21406924 -0.51561134
|
|||
|
36 0.00000000 -1.41991663 -7.64564925 54.71567144 -55.57148093
|
|||
|
37 0.00000000 0.19281106 1.65790824 -26.51605831 26.79512776
|
|||
|
38 0.00000000 0.84361054 4.82873212 -32.09877352 33.12955544
|
|||
|
39 0.00000000 0.40012105 2.07877265 -15.48558595 15.43649815
|
|||
|
40 -0.69909421 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 -0.81080954 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 -1.07405619 -1.27362835 0.05066257 -0.41040183
|
|||
|
43 4.41480372 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 5.12028980 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 6.73031295 5.64794492 -0.28770071 1.38321486
|
|||
|
46 -0.35814571 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 -0.41537743 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 -0.51323708 -0.24026619 -0.01380124 -0.18563748
|
|||
|
49 0.00000000 0.07034298 0.24140470 3.54699877 -3.57168503
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00214475 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.07034298 0.24140470 3.54699877 -3.57168503
|
|||
|
53 0.00248748 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.20137844 0.75964111 3.53018522 -3.51554938
|
|||
|
55 0.00000000 -0.06764310 -0.29990367 3.30714613 -3.38331726
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 -0.00254490 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 -0.06764310 -0.29990367 3.30714613 -3.38331726
|
|||
|
59 -0.00295157 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 -0.06296038 -1.08393809 3.23054735 -3.61721135
|
|||
|
61 -2.46202851 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 -1.27700094 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 -1.65444237 -1.48648462 0.04252744 -0.34945667
|
|||
|
64 -1.10105262 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -1.07395667 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 -2.85546091 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 -1.65444237 -1.48648462 0.04252744 -0.34945667
|
|||
|
69 -1.24557506 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 -3.78951898 -2.61535933 0.21406937 -0.51561128
|
|||
|
|
|||
|
-----------------------------------------
|
|||
|
UHF spin-down orbital coefficients
|
|||
|
-----------------------------------------
|
|||
|
1 2 3 4 5
|
|||
|
1 0.51547085 0.52775016 -0.03711959 0.13667241 0.00000000
|
|||
|
2 -0.00012683 0.04303407 -0.25380422 -0.28402092 0.00000000
|
|||
|
3 -0.44839940 -0.72798792 2.08468899 2.14282975 0.00000000
|
|||
|
4 0.41225065 1.18882911 -1.15901459 -1.87099959 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.33465389
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.39823140
|
|||
|
7 -0.00384213 0.03332768 0.08334251 -0.10384050 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.21595579
|
|||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.44696293
|
|||
|
10 0.01855017 -0.12776833 -0.29998804 0.37870688 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.63035140
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.75010548
|
|||
|
13 0.00440745 0.05531362 0.14860425 -0.18753508 0.00000000
|
|||
|
14 0.00529927 0.00721880 -0.01828025 -0.01529656 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00055141
|
|||
|
17 0.00529927 0.00721880 -0.01828025 -0.01529656 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00065616
|
|||
|
19 0.00484989 0.00783304 -0.01556450 -0.01758113 0.00000000
|
|||
|
20 0.04167508 0.07586270 -0.22115154 -0.22725797 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00263208
|
|||
|
23 0.04167508 0.07586270 -0.22115154 -0.22725797 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00313212
|
|||
|
25 0.04760661 0.07090617 -0.24862909 -0.21628172 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.48985472
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.26068852
|
|||
|
28 -0.00285140 0.02308246 0.05292253 -0.06948932 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.21906969
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.21633221
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.58291726
|
|||
|
33 -0.00285140 0.02308246 0.05292253 -0.06948932 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.25743098
|
|||
|
35 -0.00578248 0.04955865 0.11650808 -0.14986115 0.00000000
|
|||
|
36 0.51547100 -0.52775031 -0.03711957 -0.13667253 0.00000000
|
|||
|
37 -0.00012684 -0.04303404 -0.25380430 0.28402068 0.00000000
|
|||
|
38 -0.44839919 0.72798751 2.08469004 -2.14282833 0.00000000
|
|||
|
39 0.41225030 -1.18882874 -1.15901590 1.87099904 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.33465380
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.39823129
|
|||
|
42 0.00384213 0.03332778 -0.08334245 -0.10384056 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.21595546
|
|||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.44696254
|
|||
|
45 -0.01855017 -0.12776870 0.29998780 0.37870711 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.63035125
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.75010531
|
|||
|
48 -0.00440751 0.05531380 -0.14860421 -0.18753512 0.00000000
|
|||
|
49 0.00529927 -0.00721880 -0.01828026 0.01529655 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055140
|
|||
|
52 0.00529927 -0.00721880 -0.01828026 0.01529655 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00065616
|
|||
|
54 0.00484988 -0.00783304 -0.01556451 0.01758112 0.00000000
|
|||
|
55 0.04167506 -0.07586266 -0.22115166 0.22725782 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00263207
|
|||
|
58 0.04167506 -0.07586266 -0.22115166 0.22725782 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00313211
|
|||
|
60 0.04760660 -0.07090611 -0.24862919 0.21628155 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.48985459
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.26068846
|
|||
|
63 0.00285140 0.02308253 -0.05292249 -0.06948936 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.21906963
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.21633215
|
|||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.58291711
|
|||
|
68 0.00285140 0.02308253 -0.05292249 -0.06948936 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.25743091
|
|||
|
70 0.00578248 0.04955880 -0.11650800 -0.14986124 0.00000000
|
|||
|
6 7 8 9 10
|
|||
|
1 0.00000000 0.04180950 0.00000000 0.00000000 0.34746626
|
|||
|
2 0.00000000 0.09399145 0.00000000 0.00000000 -0.09300722
|
|||
|
3 0.00000000 -0.86535411 0.00000000 0.00000000 0.15160290
|
|||
|
4 0.00000000 0.32487697 0.00000000 0.00000000 0.85625119
|
|||
|
5 0.39823140 0.00000000 0.59205631 -0.08999395 0.00000000
|
|||
|
6 -0.33465389 0.00000000 -0.08999395 -0.59205631 0.00000000
|
|||
|
7 0.00000000 0.50099152 0.00000000 0.00000000 0.77842978
|
|||
|
8 -1.44696293 0.00000000 -2.16314738 0.32880350 0.00000000
|
|||
|
9 1.21595579 0.00000000 0.32880350 2.16314738 0.00000000
|
|||
|
10 0.00000000 -1.82671683 0.00000000 0.00000000 -2.87558527
|
|||
|
11 0.75010548 0.00000000 1.24157569 -0.18872243 0.00000000
|
|||
|
12 -0.63035140 0.00000000 -0.18872243 -1.24157569 0.00000000
|
|||
|
13 0.00000000 0.97745545 0.00000000 0.00000000 2.14221619
|
|||
|
14 0.00000000 0.00537594 0.00000000 0.00000000 0.00781910
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00065616 0.00000000 0.00069101 -0.00010503 0.00000000
|
|||
|
17 0.00000000 0.00537594 0.00000000 0.00000000 0.00781910
|
|||
|
18 -0.00055141 0.00000000 -0.00010503 -0.00069101 0.00000000
|
|||
|
19 0.00000000 0.00782603 0.00000000 0.00000000 0.00241406
|
|||
|
20 0.00000000 0.09579212 0.00000000 0.00000000 -0.01419077
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.00313212 0.00000000 -0.00301474 0.00045825 0.00000000
|
|||
|
23 0.00000000 0.09579212 0.00000000 0.00000000 -0.01419077
|
|||
|
24 0.00263208 0.00000000 0.00045825 0.00301474 0.00000000
|
|||
|
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16 17 18 19 20
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21 22 23 24 25
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2 0.00000000 0.00000000 0.00000000 0.10962735 0.04813476
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39 0.00000000 0.00000000 0.00000000 0.61880776 -0.16595590
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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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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 37 38 39 40
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34 0.00000000 -0.76323865 0.58154998 0.00000000 0.00000000
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35 5.38281612 0.00000000 0.00000000 1.76715459 0.00000000
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42 3.51696054 0.00000000 0.00000000 -0.70871044 0.00000000
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41 42 43 44 45
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52 -0.75283374 -0.40313701 0.00000000 0.00000000 -0.56451205
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|||
|
53 0.00000000 0.00000000 0.65772342 -0.60427895 0.00000000
|
|||
|
54 0.00000000 0.90702892 0.00000000 0.00000000 0.77390807
|
|||
|
55 -0.37682916 0.29786080 0.00000000 0.00000000 0.77282147
|
|||
|
56 -0.00865014 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.37360308 0.40664580 0.00000000
|
|||
|
58 0.37682916 0.29786080 0.00000000 0.00000000 0.77282147
|
|||
|
59 0.00000000 0.00000000 -0.40664580 0.37360308 0.00000000
|
|||
|
60 0.00000000 -0.35513481 0.00000000 0.00000000 -0.63266134
|
|||
|
61 0.00000000 0.00000000 -0.02130546 -0.02318979 0.00000000
|
|||
|
62 0.00000000 0.00000000 0.01037079 -0.00952809 0.00000000
|
|||
|
63 0.02128071 0.30226686 0.00000000 0.00000000 -0.31348143
|
|||
|
64 0.00000000 0.00000000 -0.00952809 -0.01037079 0.00000000
|
|||
|
65 0.00048850 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 -0.13313553 -0.14491049 0.00000000
|
|||
|
67 0.00000000 0.00000000 0.02318979 -0.02130546 0.00000000
|
|||
|
68 -0.02128071 0.30226686 0.00000000 0.00000000 -0.31348143
|
|||
|
69 0.00000000 0.00000000 0.14491049 -0.13313553 0.00000000
|
|||
|
70 0.00000000 0.70025292 0.00000000 0.00000000 0.03177822
|
|||
|
61 62 63 64 65
|
|||
|
1 -10.17392273 0.00000000 0.00000000 4.63702223 0.00000000
|
|||
|
2 2.25557131 0.00000000 0.00000000 -0.99995259 0.00000000
|
|||
|
3 6.70445271 0.00000000 0.00000000 -3.12382170 0.00000000
|
|||
|
4 2.72655323 0.00000000 0.00000000 -1.01500006 0.00000000
|
|||
|
5 0.00000000 0.00322539 0.91392392 0.00000000 0.81075526
|
|||
|
6 0.00000000 0.91392392 -0.00322539 0.00000000 -0.67740066
|
|||
|
7 -0.21846304 0.00000000 0.00000000 1.16642961 0.00000000
|
|||
|
8 0.00000000 -0.02197797 -6.22751598 0.00000000 -5.15579749
|
|||
|
9 0.00000000 -6.22751598 0.02197797 0.00000000 4.30776192
|
|||
|
10 1.35459739 0.00000000 0.00000000 -6.75244430 0.00000000
|
|||
|
11 0.00000000 0.00153694 0.43549543 0.00000000 0.41765070
|
|||
|
12 0.00000000 0.43549543 -0.00153694 0.00000000 -0.34895470
|
|||
|
13 -0.11167091 0.00000000 0.00000000 0.64517372 0.00000000
|
|||
|
14 0.43871007 0.00000000 0.00000000 -0.16482048 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 -0.00000796 -0.00225587 0.00000000 0.00265788
|
|||
|
17 0.43871007 0.00000000 0.00000000 -0.16482048 0.00000000
|
|||
|
18 0.00000000 -0.00225587 0.00000796 0.00000000 -0.00222070
|
|||
|
19 0.37202849 0.00000000 0.00000000 -0.22983548 0.00000000
|
|||
|
20 -0.68195915 0.00000000 0.00000000 0.30688426 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00001843 0.00522267 0.00000000 -0.00308320
|
|||
|
23 -0.68195915 0.00000000 0.00000000 0.30688426 0.00000000
|
|||
|
24 0.00000000 0.00522267 -0.00001843 0.00000000 0.00257607
|
|||
|
25 -0.62438352 0.00000000 0.00000000 0.26358412 0.00000000
|
|||
|
26 0.00000000 0.01233859 3.49617335 0.00000000 2.87704391
|
|||
|
27 0.00000000 1.56353625 -0.00551799 0.00000000 -1.07502195
|
|||
|
28 -0.36834489 0.00000000 0.00000000 1.65997003 0.00000000
|
|||
|
29 0.00000000 0.00551799 1.56353625 0.00000000 1.28665315
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00563733 1.59735283 0.00000000 1.25509319
|
|||
|
32 0.00000000 3.49617335 -0.01233859 0.00000000 -2.40382215
|
|||
|
33 -0.36834489 0.00000000 0.00000000 1.65997003 0.00000000
|
|||
|
34 0.00000000 1.59735283 -0.00563733 0.00000000 -1.04865303
|
|||
|
35 -0.72055981 0.00000000 0.00000000 3.59917342 0.00000000
|
|||
|
36 -10.17393355 0.00000000 0.00000000 -4.63700632 0.00000000
|
|||
|
37 2.25557370 0.00000000 0.00000000 0.99994910 0.00000000
|
|||
|
38 6.70445965 0.00000000 0.00000000 3.12381128 0.00000000
|
|||
|
39 2.72655580 0.00000000 0.00000000 1.01499579 0.00000000
|
|||
|
40 0.00000000 0.00322542 0.91392997 0.00000000 -0.81075132
|
|||
|
41 0.00000000 0.91392997 -0.00322542 0.00000000 0.67739737
|
|||
|
42 0.21846398 0.00000000 0.00000000 1.16642989 0.00000000
|
|||
|
43 0.00000000 -0.02197811 -6.22755427 0.00000000 5.15577048
|
|||
|
44 0.00000000 -6.22755427 0.02197811 0.00000000 -4.30773935
|
|||
|
45 -1.35460405 0.00000000 0.00000000 -6.75244591 0.00000000
|
|||
|
46 0.00000000 0.00153695 0.43549853 0.00000000 -0.41764881
|
|||
|
47 0.00000000 0.43549853 -0.00153695 0.00000000 0.34895313
|
|||
|
48 0.11167188 0.00000000 0.00000000 0.64517383 0.00000000
|
|||
|
49 0.43871036 0.00000000 0.00000000 0.16481982 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000796 0.00225583 0.00000000 0.00265790
|
|||
|
52 0.43871036 0.00000000 0.00000000 0.16481982 0.00000000
|
|||
|
53 0.00000000 0.00225583 -0.00000796 0.00000000 -0.00222072
|
|||
|
54 0.37202943 0.00000000 0.00000000 0.22983480 0.00000000
|
|||
|
55 -0.68195966 0.00000000 0.00000000 -0.30688322 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 -0.00001843 -0.00522264 0.00000000 -0.00308323
|
|||
|
58 -0.68195966 0.00000000 0.00000000 -0.30688322 0.00000000
|
|||
|
59 0.00000000 -0.00522264 0.00001843 0.00000000 0.00257609
|
|||
|
60 -0.62438470 0.00000000 0.00000000 -0.26358315 0.00000000
|
|||
|
61 0.00000000 0.01233867 3.49619470 0.00000000 -2.87702874
|
|||
|
62 0.00000000 1.56354580 -0.00551802 0.00000000 1.07501628
|
|||
|
63 0.36834643 0.00000000 0.00000000 1.65997037 0.00000000
|
|||
|
64 0.00000000 0.00551802 1.56354580 0.00000000 -1.28664637
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00563736 1.59736214 0.00000000 -1.25508626
|
|||
|
67 0.00000000 3.49619470 -0.01233867 0.00000000 2.40380948
|
|||
|
68 0.36834643 0.00000000 0.00000000 1.65997037 0.00000000
|
|||
|
69 0.00000000 1.59736214 -0.00563736 0.00000000 1.04864724
|
|||
|
70 0.72056366 0.00000000 0.00000000 3.59917439 0.00000000
|
|||
|
66 67 68 69 70
|
|||
|
1 0.00000000 -1.52865250 7.83110180 54.71765562 55.57383681
|
|||
|
2 0.00000000 0.21556618 -1.68982266 -26.51629160 -26.79545306
|
|||
|
3 0.00000000 0.91384635 -4.95437364 -32.09922426 -33.13024353
|
|||
|
4 0.00000000 0.42944569 -2.12225303 -15.48626940 -15.43732951
|
|||
|
5 -0.67740066 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 -0.81075526 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 1.05903732 -1.22199448 -0.05072282 -0.41060316
|
|||
|
8 4.30776192 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 5.15579749 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 -6.67812923 5.39667117 0.28803824 1.38391928
|
|||
|
11 -0.34895470 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 -0.41765070 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.50846937 -0.22517481 0.01376773 -0.18569007
|
|||
|
14 0.00000000 0.07545392 -0.25366124 3.54690043 3.57157605
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00222070 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.07545392 -0.25366124 3.54690043 3.57157605
|
|||
|
18 -0.00265788 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.20593550 -0.76010521 3.53004967 3.51537219
|
|||
|
20 0.00000000 -0.07392365 0.31360536 3.30690433 3.38309124
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00257607 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 -0.07392365 0.31360536 3.30690433 3.38309124
|
|||
|
24 0.00308320 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 -0.06909153 1.07805065 3.23032731 3.61710208
|
|||
|
26 -2.40382215 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 -1.28665315 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 1.64231322 -1.42276921 -0.04260694 -0.34962865
|
|||
|
29 -1.07502195 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -1.04865303 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
32 -2.87704391 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 1.64231322 -1.42276921 -0.04260694 -0.34962865
|
|||
|
34 -1.25509319 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 3.76264465 -2.48951806 -0.21425880 -0.51590226
|
|||
|
36 0.00000000 -1.52870942 -7.83108505 54.71767170 -55.57382098
|
|||
|
37 0.00000000 0.21557851 1.68981983 -26.51629935 26.79544539
|
|||
|
38 0.00000000 0.91388240 4.95436330 -32.09923384 33.13023425
|
|||
|
39 0.00000000 0.42946099 2.12224840 -15.48627386 15.43732503
|
|||
|
40 0.67739737 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.81075132 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 -1.05904536 -1.22198721 0.05072293 -0.41060314
|
|||
|
43 -4.30773935 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 -5.15577048 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 6.67816375 5.39662531 -0.28803861 1.38391918
|
|||
|
46 0.34895313 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.41764881 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 -0.50847057 -0.22517132 -0.01376768 -0.18569007
|
|||
|
49 0.00000000 0.07545573 0.25366044 3.54690146 -3.57157503
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00222072 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.07545573 0.25366044 3.54690146 -3.57157503
|
|||
|
53 -0.00265790 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.20594098 0.76010354 3.53005068 -3.51537117
|
|||
|
55 0.00000000 -0.07392595 -0.31360446 3.30690531 -3.38309029
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00257609 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 -0.07392595 -0.31360446 3.30690531 -3.38309029
|
|||
|
59 0.00308323 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 -0.06909929 -1.07804981 3.23032835 -3.61710115
|
|||
|
61 2.40380948 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 1.28664637 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863
|
|||
|
64 1.07501628 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 1.04864724 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 2.87702874 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863
|
|||
|
69 1.25508626 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 -3.76266029 -2.48949220 0.21425893 -0.51590219
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-up orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 -0.58381868
|
|||
|
2 -0.42193713
|
|||
|
3 0.23070007
|
|||
|
4 0.26235843
|
|||
|
5 0.40381641
|
|||
|
6 0.40381641
|
|||
|
7 0.49843482
|
|||
|
8 0.58557383
|
|||
|
9 0.58557383
|
|||
|
10 0.86333337
|
|||
|
11 1.12318553
|
|||
|
12 1.17644213
|
|||
|
13 1.58455510
|
|||
|
14 1.77493343
|
|||
|
15 1.77493343
|
|||
|
16 1.87236577
|
|||
|
17 1.87236577
|
|||
|
18 1.87515833
|
|||
|
19 1.87515833
|
|||
|
20 1.99781284
|
|||
|
21 1.99781284
|
|||
|
22 2.10803181
|
|||
|
23 2.13346372
|
|||
|
24 2.13346372
|
|||
|
25 2.30934048
|
|||
|
26 2.49340696
|
|||
|
27 2.49340696
|
|||
|
28 3.01628044
|
|||
|
29 3.06802209
|
|||
|
30 3.27910218
|
|||
|
31 4.37122671
|
|||
|
32 4.37122671
|
|||
|
33 4.50679007
|
|||
|
34 4.50679007
|
|||
|
35 4.55848731
|
|||
|
36 4.71142325
|
|||
|
37 5.85776406
|
|||
|
38 5.85776406
|
|||
|
39 5.92072039
|
|||
|
40 5.99117062
|
|||
|
41 5.99117062
|
|||
|
42 6.04872670
|
|||
|
43 6.04872670
|
|||
|
44 6.05895842
|
|||
|
45 6.05895842
|
|||
|
46 6.11576656
|
|||
|
47 6.11576656
|
|||
|
48 6.37114314
|
|||
|
49 6.37114314
|
|||
|
50 7.00292654
|
|||
|
51 8.05371505
|
|||
|
52 8.05371505
|
|||
|
53 8.08300133
|
|||
|
54 8.08300133
|
|||
|
55 8.16923631
|
|||
|
56 8.16923631
|
|||
|
57 8.38126701
|
|||
|
58 8.45164952
|
|||
|
59 8.45164952
|
|||
|
60 9.16884508
|
|||
|
61 9.61975695
|
|||
|
62 9.69736276
|
|||
|
63 9.69736276
|
|||
|
64 9.72121009
|
|||
|
65 9.73300219
|
|||
|
66 9.73300219
|
|||
|
67 9.96258222
|
|||
|
68 9.97136452
|
|||
|
69 22.71675387
|
|||
|
70 23.18553577
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-down orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 0.00809201
|
|||
|
2 0.11780302
|
|||
|
3 0.31752746
|
|||
|
4 0.39286283
|
|||
|
5 0.47454528
|
|||
|
6 0.47454528
|
|||
|
7 0.59642973
|
|||
|
8 0.65223357
|
|||
|
9 0.65223357
|
|||
|
10 0.92481640
|
|||
|
11 1.22415306
|
|||
|
12 1.26028583
|
|||
|
13 1.65546890
|
|||
|
14 1.83515230
|
|||
|
15 1.83515230
|
|||
|
16 1.93237203
|
|||
|
17 1.93237203
|
|||
|
18 1.94687130
|
|||
|
19 1.94687130
|
|||
|
20 2.04394305
|
|||
|
21 2.04394305
|
|||
|
22 2.17909572
|
|||
|
23 2.17909572
|
|||
|
24 2.18387885
|
|||
|
25 2.36347565
|
|||
|
26 2.53720513
|
|||
|
27 2.53720513
|
|||
|
28 3.09482214
|
|||
|
29 3.12666823
|
|||
|
30 3.34079139
|
|||
|
31 4.42281910
|
|||
|
32 4.42281910
|
|||
|
33 4.55554632
|
|||
|
34 4.55554632
|
|||
|
35 4.61291698
|
|||
|
36 4.75379659
|
|||
|
37 5.89226911
|
|||
|
38 5.89226911
|
|||
|
39 5.95404017
|
|||
|
40 6.02458051
|
|||
|
41 6.02458051
|
|||
|
42 6.08148069
|
|||
|
43 6.08148069
|
|||
|
44 6.09164431
|
|||
|
45 6.09164431
|
|||
|
46 6.14832077
|
|||
|
47 6.14832077
|
|||
|
48 6.40385494
|
|||
|
49 6.40385494
|
|||
|
50 7.03984146
|
|||
|
51 8.10022827
|
|||
|
52 8.10022827
|
|||
|
53 8.12920135
|
|||
|
54 8.12920135
|
|||
|
55 8.21482027
|
|||
|
56 8.21482027
|
|||
|
57 8.42599012
|
|||
|
58 8.49517955
|
|||
|
59 8.49517955
|
|||
|
60 9.21133514
|
|||
|
61 9.68399578
|
|||
|
62 9.74244482
|
|||
|
63 9.74244482
|
|||
|
64 9.77015195
|
|||
|
65 9.77751876
|
|||
|
66 9.77751876
|
|||
|
67 10.00651479
|
|||
|
68 10.02375516
|
|||
|
69 22.72962815
|
|||
|
70 23.19874747
|
|||
|
|
|||
|
Total CPU time for UHF = 1.368 seconds
|
|||
|
|
|||
|
|
|||
|
AO to MO transformation... Please be patient
|
|||
|
|
|||
|
Total CPU time for AO to MO transformation = 15.021 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 | 0.666735 | 18.142780 |
|
|||
|
| 2 | 0.707861 | 19.261879 |
|
|||
|
| 3 | 0.842489 | 22.925306 |
|
|||
|
| 4 | 0.847763 | 23.068812 |
|
|||
|
| 5 | 0.847763 | 23.068812 |
|
|||
|
| 6 | 0.866223 | 23.571129 |
|
|||
|
| 7 | 0.968003 | 26.340698 |
|
|||
|
| 8 | 1.000303 | 27.219629 |
|
|||
|
| 9 | 1.000303 | 27.219629 |
|
|||
|
| 10 | 1.076656 | 29.297304 |
|
|||
|
| 11 | 1.076656 | 29.297304 |
|
|||
|
| 12 | 1.122454 | 30.543527 |
|
|||
|
| 13 | 1.196700 | 32.563862 |
|
|||
|
| 14 | 1.196700 | 32.563862 |
|
|||
|
| 15 | 1.324390 | 36.038481 |
|
|||
|
| 16 | 1.469180 | 39.978432 |
|
|||
|
| 17 | 1.584154 | 43.107027 |
|
|||
|
| 18 | 1.623976 | 44.190629 |
|
|||
|
| 19 | 1.757857 | 47.833715 |
|
|||
|
| 20 | 1.796390 | 48.882251 |
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
*** 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| -15.886515 0.220195| 0.221877 -0.990979| 0.956010 0.977330| -15.674398 -0.748319|
|
|||
|
| 2| -11.481494 3.205583| -0.011879 -0.696830| 0.965139 0.983617| -11.492959 2.520170|
|
|||
|
| 3| 6.277669 8.640362| -0.157052 -0.861147| 0.994315 0.973622| 6.121509 7.801931|
|
|||
|
| 4| 7.139136 10.690342| -0.140450 -1.230566| 0.994468 0.961282| 6.999463 9.507421|
|
|||
|
| 5| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242|
|
|||
|
| 6| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242|
|
|||
|
| 7| 13.563102 16.229680| -0.469712 -0.848661| 0.985412 0.969227| 13.100242 15.407135|
|
|||
|
| 8| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191|
|
|||
|
| 9| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191|
|
|||
|
| 10| 23.492498 25.165536| -0.550908 -0.842970| 0.952664 0.824301| 22.967668 24.470675|
|
|||
|
| 11| 30.563435 33.310902| -1.453701 -1.602196| 0.242095 0.538714| 30.211501 32.447776|
|
|||
|
| 12| 32.012621 34.294124| -0.950144 -0.458631| 0.622756 0.281683| 31.420913 34.164935|
|
|||
|
| 13| 43.117940 45.047603| -0.498756 0.183247| 0.531869 0.233304| 42.852668 45.090356|
|
|||
|
| 14| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580|
|
|||
|
| 15| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580|
|
|||
|
| 16| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558|
|
|||
|
| 17| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558|
|
|||
|
| 18| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427|
|
|||
|
| 19| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427|
|
|||
|
| 20| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635|
|
|||
|
| 21| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635|
|
|||
|
| 22| 57.362467 59.296215| 0.109366 -0.769793| 0.278348 0.938503| 57.392909 58.573761|
|
|||
|
| 23| 58.054505 59.296215| -0.653859 -0.769793| 0.946171 0.938503| 57.435842 58.573761|
|
|||
|
| 24| 58.054505 59.426370| -0.653859 -1.482416| 0.946171 0.064865| 57.435842 59.330213|
|
|||
|
| 25| 62.840355 64.313448| -0.840897 -0.486475| 0.645383 0.345806| 62.297655 64.145222|
|
|||
|
| 26| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587|
|
|||
|
| 27| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587|
|
|||
|
| 28| 82.077172 84.214400| 0.452811 0.560038| 0.385447 0.330558| 82.251706 84.399525|
|
|||
|
| 29| 83.485133 85.080976| -0.477501 -2.005428| 0.204165 0.068134| 83.387644 84.944338|
|
|||
|
| 30| 89.228915 90.907564| 12.918464 7.872975| 0.018744 0.029685| 89.471055 91.141277|
|
|||
|
| 31| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347|
|
|||
|
| 32| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347|
|
|||
|
| 33| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874|
|
|||
|
| 34| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874|
|
|||
|
| 35| 124.042758 125.523865| -0.351749 -0.339801| 0.583158 0.432908| 123.837633 125.376762|
|
|||
|
| 36| 128.204357 129.357394| -0.680528 -0.894563| 0.823922 0.463555| 127.643655 128.942715|
|
|||
|
| 37| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204|
|
|||
|
| 38| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204|
|
|||
|
| 39| 161.111008 162.017685| -0.328478 -0.011154| 0.687936 0.683413| 160.885036 162.010063|
|
|||
|
| 40| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107|
|
|||
|
| 41| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107|
|
|||
|
| 42| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163|
|
|||
|
| 43| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163|
|
|||
|
| 44| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587|
|
|||
|
| 45| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587|
|
|||
|
| 46| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569|
|
|||
|
| 47| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569|
|
|||
|
| 48| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184|
|
|||
|
| 49| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184|
|
|||
|
| 50| 190.559337 191.563843| 0.027382 0.045404| 0.554126 0.490951| 190.574511 191.586134|
|
|||
|
| 51| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665|
|
|||
|
| 52| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665|
|
|||
|
| 53| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536|
|
|||
|
| 54| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536|
|
|||
|
| 55| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753|
|
|||
|
| 56| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753|
|
|||
|
| 57| 228.065892 229.282870| -1.596938 -1.724606| 0.542838 0.582455| 227.199013 228.278365|
|
|||
|
| 58| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061|
|
|||
|
| 59| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061|
|
|||
|
| 60| 249.496983 250.653196| -3.906260 -3.638714| 0.317433 0.396902| 248.257007 249.208983|
|
|||
|
| 61| 261.766920 263.514947| -3.328290 -2.631674| 0.276673 0.457289| 260.846073 262.311511|
|
|||
|
| 62| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059|
|
|||
|
| 63| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059|
|
|||
|
| 64| 264.527600 265.859376| -2.010140 -2.057339| 0.901576 0.898300| 262.715307 264.011268|
|
|||
|
| 65| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749|
|
|||
|
| 66| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749|
|
|||
|
| 67| 271.095670 272.291137| -1.938834 -2.021947| 0.891938 0.885120| 269.366351 270.501471|
|
|||
|
| 68| 271.334649 272.760271| -0.957126 -1.957166| 0.124062 0.285516| 271.215906 272.201468|
|
|||
|
| 69| 618.154359 618.504686| -0.940835 -0.944198| 0.969636 0.969424| 617.242092 617.589357|
|
|||
|
| 70| 630.910564 631.270072| -1.493085 -1.488987| 0.913745 0.906366| 629.546265 629.920505|
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
UG0W0 HOMO energy: 0.000000 eV
|
|||
|
UG0W0 LUMO energy: -0.748319 eV
|
|||
|
UG0W0 HOMO-LUMO gap : -0.748319 eV
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
RPA@UG0W0 total energy : -1.009608 au
|
|||
|
RPA@UG0W0 correlation energy: -0.029538 au
|
|||
|
GM@UG0W0 total energy : -1.036505 au
|
|||
|
GM@UG0W0 correlation energy: -0.056435 au
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
-------------------------------------------------------------
|
|||
|
BSE@UGW |