2723 lines
198 KiB
Plaintext
2723 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000105 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.572169 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 4.8188016199
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------------------
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Nuclear repulsion energy = 0.2075204748
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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
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.163 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8493310353 | -0.4273284975 | 1.000000 |
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| 2 | -0.8900189831 | -0.4147384867 | 0.055899 |
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| 3 | -0.9342738461 | -0.4676478041 | 0.069671 |
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||
| 4 | -0.9775911075 | -0.5398694926 | 0.050918 |
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||
| 5 | -0.9952788746 | -0.5852306762 | 0.025220 |
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||
| 6 | -0.9995362113 | -0.6062831247 | 0.010768 |
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||
| 7 | -1.0003749625 | -0.6155007825 | 0.004422 |
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||
| 8 | -1.0005303470 | -0.6195179745 | 0.001846 |
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||
| 9 | -1.0005586575 | -0.6212661101 | 0.000772 |
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||
| 10 | -1.0005637991 | -0.6220245749 | 0.000336 |
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||
| 11 | -1.0005647333 | -0.6223525711 | 0.000146 |
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||
| 12 | -1.0005649032 | -0.6224940040 | 0.000063 |
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||
| 13 | -1.0005649341 | -0.6225548498 | 0.000027 |
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||
| 14 | -1.0005649398 | -0.6225809796 | 0.000012 |
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||
| 15 | -1.0005649408 | -0.6225921858 | 0.000005 |
|
||
| 16 | -1.0005649410 | -0.6225969868 | 0.000002 |
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||
| 17 | -1.0005649410 | -0.6225990421 | 0.000001 |
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||
| 18 | -1.0005649410 | -0.6225999215 | 0.000000 |
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||
| 19 | -1.0005649410 | -0.6226002975 | 0.000000 |
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||
| 20 | -1.0005649410 | -0.6226004583 | 0.000000 |
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||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.4166578151 au
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One-electron a energy: -0.7083289075 au
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||
One-electron b energy: -0.7083289075 au
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||
Kinetic energy: 0.9947521272 au
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||
Kinetic a energy: 0.4973760636 au
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||
Kinetic b energy: 0.4973760636 au
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||
Potential energy: -2.4114099422 au
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||
Potential a energy: -1.2057049711 au
|
||
Potential b energy: -1.2057049711 au
|
||
-------------------------------------------------
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||
Two-electron energy: 0.2085723993 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.2085723993 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8311728576 au
|
||
Hartree aa energy: 0.3113002291 au
|
||
Hartree ab energy: 0.2085723993 au
|
||
Hartree bb energy: 0.3113002291 au
|
||
Exchange energy: -0.6226004583 au
|
||
Exchange a energy: -0.3113002291 au
|
||
Exchange b energy: -0.3113002291 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2080854158 au
|
||
Nuclear repulsion: 0.2075204748 au
|
||
UHF energy: -1.0005649410 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.599067 eV
|
||
UHF LUMO a energy: 1.392572 eV
|
||
UHF HOMOa-LUMOa gap: 14.991639 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.599067 eV
|
||
UHF LUMO b energy: 1.392572 eV
|
||
UHF HOMOb-LUMOb gap : 14.991639 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.218551
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.980492
|
||
-------------------------------------------------
|
||
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 -1.00807106 0.12785527 -0.09802777 0.04870329 -0.09124372
|
||
2 0.00532805 -0.00425848 -0.25933638 0.00755241 -0.01299099
|
||
3 0.00641796 0.06412854 2.70085687 0.04499905 -0.06493977
|
||
4 0.00224547 0.07113025 -2.15237141 -0.36476192 0.09353388
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00059255 -0.00597669 0.05101764 -0.08216655 0.44328833
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00215056 0.01492347 -0.18186634 0.30607376 -1.59525131
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00136314 -0.01584867 0.11865497 -0.21423643 0.99942664
|
||
14 -0.00073029 -0.00026977 -0.02403705 -0.00198733 0.00104169
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00073029 -0.00026977 -0.02403705 -0.00198733 0.00104169
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00066970 -0.00134951 -0.02427022 0.00404859 0.00093476
|
||
20 -0.00063280 -0.00804418 -0.28492458 0.01161984 0.00390420
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00063280 -0.00804418 -0.28492458 0.01161984 0.00390420
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00092423 -0.00399101 -0.28194046 -0.02131125 0.01180156
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00036722 -0.00359053 0.03284370 -0.05244502 0.28708456
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00036722 -0.00359053 0.03284370 -0.05244502 0.28708456
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00086012 -0.00779211 0.07358000 -0.12009013 0.64229156
|
||
36 -0.02960166 -0.73443531 0.04289387 0.00221142 -0.13887976
|
||
37 0.00282403 -0.02147832 -0.01516427 0.38205942 0.03147099
|
||
38 0.00993916 0.77786491 0.03949966 -3.11708286 -0.31656429
|
||
39 0.00391283 -0.89900130 0.31192039 2.00779007 0.15194063
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00005223 0.00038228 -0.04204101 0.08105106 -0.36297119
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00104116 -0.00181666 0.16139000 -0.29411493 1.32117216
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00222173 -0.00108478 -0.11686891 0.17179950 -0.77151566
|
||
49 -0.00017368 -0.00872862 0.00106175 0.02566485 0.00346446
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00017368 -0.00872862 0.00106175 0.02566485 0.00346446
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00007291 -0.00861210 -0.00389429 0.02607099 0.00154782
|
||
55 -0.00005652 -0.07800599 -0.01663437 0.33768796 0.03029398
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00005652 -0.07800599 -0.01663437 0.33768796 0.03029398
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00121338 -0.07829982 0.00889619 0.33363881 0.04772881
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00013206 0.00031298 -0.02688338 0.05252910 -0.23589284
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00013206 0.00031298 -0.02688338 0.05252910 -0.23589284
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00012925 0.00073212 -0.06208539 0.11764573 -0.52837322
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.19594695
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.12265479
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.82895416
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.70774059
|
||
5 -0.60395918 0.26863150 0.26412008 0.14091230 0.00000000
|
||
6 0.26863150 0.60395918 0.14091230 -0.26412008 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.52825584
|
||
8 2.18099088 -0.97007028 -0.95093335 -0.50733818 0.00000000
|
||
9 -0.97007028 -2.18099088 -0.50733818 0.95093335 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.90550403
|
||
11 -1.22369411 0.54427980 0.58517948 0.31220263 0.00000000
|
||
12 0.54427980 1.22369411 0.31220263 -0.58517948 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.21114867
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00171309
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00129597 -0.00057643 0.00321752 0.00171660 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00171309
|
||
18 -0.00057643 -0.00129597 0.00171660 -0.00321752 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01300567
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10565979
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00637330 0.00283474 -0.01596271 -0.00851636 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10565979
|
||
24 0.00283474 0.00637330 -0.00851636 0.01596271 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03478060
|
||
26 -0.87916630 0.39103928 0.38324371 0.20446666 0.00000000
|
||
27 0.17487808 0.39317512 0.09144027 -0.17139180 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
||
29 -0.39317512 0.17487808 0.17139180 0.09144027 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.39381416 0.17516232 0.16992131 0.09065574 0.00000000
|
||
32 0.39103928 0.87916630 0.20446666 -0.38324371 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
||
34 0.17516232 0.39381416 0.09065574 -0.16992131 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.76011404
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12736813
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09376525
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.69550970
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.69241344
|
||
40 -0.31700614 0.14099932 -0.62669130 -0.33434985 0.00000000
|
||
41 0.14099932 0.31700614 -0.33434985 0.62669130 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.66137971
|
||
43 1.15534396 -0.51387874 2.28208127 1.21752693 0.00000000
|
||
44 -0.51387874 -1.15534396 1.21752693 -2.28208127 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.40989234
|
||
46 -0.58633712 0.26079348 -1.24251335 -0.66290078 0.00000000
|
||
47 0.26079348 0.58633712 -0.66290078 1.24251335 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.43583875
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138547
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00272392 0.00121156 0.00146245 0.00078024 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138547
|
||
53 0.00121156 0.00272392 0.00078024 -0.00146245 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01053671
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08261687
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01294644 -0.00575837 -0.00704001 -0.00375596 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08261687
|
||
59 -0.00575837 -0.01294644 -0.00375596 0.00704001 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02803195
|
||
61 -0.46317921 0.20601479 -0.91355447 -0.48739595 0.00000000
|
||
62 0.09213262 0.20714004 -0.21797010 0.40855398 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
||
64 -0.20714004 0.09213262 -0.40855398 -0.21797010 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20841728 0.09270071 -0.40791480 -0.21762908 0.00000000
|
||
67 0.20601479 0.46317921 -0.48739595 0.91355447 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
||
69 0.09270071 0.20841728 -0.21762908 0.40791480 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.95595260
|
||
11 12 13 14 15
|
||
1 -2.63733233 1.14428468 0.00000000 0.00000000 -0.02736402
|
||
2 -1.19859539 0.55308129 0.00000000 0.00000000 -0.14075444
|
||
3 6.16549981 -2.78141884 0.00000000 0.00000000 0.31348484
|
||
4 -0.62783250 0.43705100 0.00000000 0.00000000 -0.31654571
|
||
5 0.00000000 0.00000000 -1.79867375 -0.97132443 0.00000000
|
||
6 0.00000000 0.00000000 0.97132443 -1.79867375 0.00000000
|
||
7 -0.03919237 -0.14151583 0.00000000 0.00000000 -1.98974764
|
||
8 0.00000000 0.00000000 6.82818208 3.68737246 0.00000000
|
||
9 0.00000000 0.00000000 -3.68737246 6.82818208 0.00000000
|
||
10 0.13771417 0.50855268 0.00000000 0.00000000 7.55693204
|
||
11 0.00000000 0.00000000 -1.28297415 -0.69283500 0.00000000
|
||
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66 -0.46882384 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 4.88367142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.30946797 2.31891269 -0.09899764 0.04939828
|
||
69 2.18648114 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.65619150 5.19588757 -0.17996091 0.07088379
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.02960166 -0.73443531 -0.04289387 0.00221142 0.13887976
|
||
2 -0.00282403 -0.02147832 0.01516427 0.38205942 -0.03147099
|
||
3 -0.00993916 0.77786491 -0.03949966 -3.11708286 0.31656429
|
||
4 -0.00391283 -0.89900130 -0.31192039 2.00779007 -0.15194063
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00005223 -0.00038228 -0.04204101 -0.08105106 -0.36297119
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00104116 0.00181666 0.16139000 0.29411493 1.32117216
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00222173 0.00108478 -0.11686891 -0.17179950 -0.77151566
|
||
14 0.00017368 -0.00872862 -0.00106175 0.02566485 -0.00346446
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00017368 -0.00872862 -0.00106175 0.02566485 -0.00346446
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00007291 -0.00861210 0.00389429 0.02607099 -0.00154782
|
||
20 0.00005652 -0.07800599 0.01663437 0.33768796 -0.03029398
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00005652 -0.07800599 0.01663437 0.33768796 -0.03029398
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00121338 -0.07829982 -0.00889619 0.33363881 -0.04772881
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00013206 -0.00031298 -0.02688338 -0.05252910 -0.23589284
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00013206 -0.00031298 -0.02688338 -0.05252910 -0.23589284
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00012925 -0.00073212 -0.06208539 -0.11764573 -0.52837322
|
||
36 1.00807106 0.12785527 0.09802777 0.04870329 0.09124372
|
||
37 -0.00532805 -0.00425848 0.25933638 0.00755241 0.01299099
|
||
38 -0.00641796 0.06412854 -2.70085687 0.04499905 0.06493977
|
||
39 -0.00224547 0.07113025 2.15237141 -0.36476192 -0.09353388
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00059255 0.00597669 0.05101764 0.08216655 0.44328833
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00215056 -0.01492347 -0.18186634 -0.30607376 -1.59525131
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00136314 0.01584867 0.11865497 0.21423643 0.99942664
|
||
49 0.00073029 -0.00026977 0.02403705 -0.00198733 -0.00104169
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00073029 -0.00026977 0.02403705 -0.00198733 -0.00104169
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00066970 -0.00134951 0.02427022 0.00404859 -0.00093476
|
||
55 0.00063280 -0.00804418 0.28492458 0.01161984 -0.00390420
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00063280 -0.00804418 0.28492458 0.01161984 -0.00390420
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00092423 -0.00399101 0.28194046 -0.02131125 -0.01180156
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00036722 0.00359053 0.03284370 0.05244502 0.28708456
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00036722 0.00359053 0.03284370 0.05244502 0.28708456
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00086012 0.00779211 0.07358000 0.12009013 0.64229156
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12736813
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09376525
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.69550970
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.69241344
|
||
5 0.32971185 -0.10799906 -0.57721175 0.41395461 0.00000000
|
||
6 -0.10799906 -0.32971185 0.41395461 0.57721175 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.66137971
|
||
8 -1.20165053 0.39360772 2.10190265 -1.50740572 0.00000000
|
||
9 0.39360772 1.20165053 -1.50740572 -2.10190265 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.40989234
|
||
11 0.60983770 -0.19975594 -1.14441240 0.82072964 0.00000000
|
||
12 -0.19975594 -0.60983770 0.82072964 1.14441240 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.43583875
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00138547
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00283309 0.00092800 -0.00134699 0.00096601 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00138547
|
||
18 0.00092800 0.00283309 0.00096601 0.00134699 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01053671
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08261687
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01346534 -0.00441065 0.00648418 -0.00465021 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08261687
|
||
24 -0.00441065 -0.01346534 -0.00465021 -0.00648418 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02803195
|
||
26 0.48174358 -0.15779795 -0.84142602 0.60343918 0.00000000
|
||
27 -0.07056939 -0.21544228 0.26986620 0.37629716 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
||
29 0.21544228 -0.07056939 -0.37629716 0.26986620 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.21677071 -0.07100452 -0.37570844 0.26944400 0.00000000
|
||
32 -0.15779795 -0.48174358 0.60343918 0.84142602 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
||
34 -0.07100452 -0.21677071 0.26944400 0.37570844 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.95595260
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.19594695
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12265479
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.82895416
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.70774059
|
||
40 0.62816607 -0.20575950 0.24326684 -0.17446185 0.00000000
|
||
41 -0.20575950 -0.62816607 -0.17446185 -0.24326684 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.52825584
|
||
43 -2.26840571 0.74302967 -0.87585370 0.62812942 0.00000000
|
||
44 0.74302967 2.26840571 0.62812942 0.87585370 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.90550403
|
||
46 1.27274017 -0.41689355 0.53897743 -0.38653439 0.00000000
|
||
47 -0.41689355 -1.27274017 -0.38653439 -0.53897743 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.21114867
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00171309
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00134791 -0.00044152 -0.00296348 0.00212530 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00171309
|
||
53 -0.00044152 -0.00134791 0.00212530 0.00296348 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01300567
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10565979
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00662875 0.00217129 0.01470240 -0.01054401 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10565979
|
||
59 0.00217129 0.00662875 -0.01054401 -0.01470240 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03478060
|
||
61 0.91440357 -0.29951828 0.35298522 -0.25314776 0.00000000
|
||
62 -0.13394865 -0.40893371 -0.11321112 -0.15785979 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
||
64 0.40893371 -0.13394865 0.15785979 -0.11321112 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.40959836 -0.13416636 0.15650541 -0.11223981 0.00000000
|
||
67 -0.29951828 -0.91440357 -0.25314776 -0.35298522 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
||
69 -0.13416636 -0.40959836 -0.11223981 -0.15650541 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.76011404
|
||
11 12 13 14 15
|
||
1 1.09688250 2.75867124 0.00000000 0.00000000 -0.07456383
|
||
2 0.44295363 1.21433020 0.00000000 0.00000000 0.10604896
|
||
3 -2.33780693 -6.25259642 0.00000000 0.00000000 -0.01442055
|
||
4 0.07028929 0.64146966 0.00000000 0.00000000 0.29678682
|
||
5 0.00000000 0.00000000 -0.77589987 0.05630982 0.00000000
|
||
6 0.00000000 0.00000000 -0.05630982 -0.77589987 0.00000000
|
||
7 0.13704577 -0.07253960 0.00000000 0.00000000 0.96408964
|
||
8 0.00000000 0.00000000 2.92709578 -0.21242979 0.00000000
|
||
9 0.00000000 0.00000000 0.21242979 2.92709578 0.00000000
|
||
10 -0.49149886 0.26343287 0.00000000 0.00000000 -3.61690914
|
||
11 0.00000000 0.00000000 -0.48028212 0.03485579 0.00000000
|
||
12 0.00000000 0.00000000 -0.03485579 -0.48028212 0.00000000
|
||
13 0.17654009 -0.05318134 0.00000000 0.00000000 0.87493210
|
||
14 0.01621449 0.06048235 0.00000000 0.00000000 -0.02936918
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02473040 -0.00179477 0.00000000
|
||
17 0.01621449 0.06048235 0.00000000 0.00000000 -0.02936918
|
||
18 0.00000000 0.00000000 0.00179477 0.02473040 0.00000000
|
||
19 0.03544244 0.05210681 0.00000000 0.00000000 0.03916730
|
||
20 0.38618919 0.91876574 0.00000000 0.00000000 0.11476227
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.15771277 0.01144578 0.00000000
|
||
23 0.38618919 0.91876574 0.00000000 0.00000000 0.11476227
|
||
24 0.00000000 0.00000000 -0.01144578 -0.15771277 0.00000000
|
||
25 0.27599096 0.97137171 0.00000000 0.00000000 -0.37324272
|
||
26 0.00000000 0.00000000 -1.14712077 0.08325065 0.00000000
|
||
27 0.00000000 0.00000000 -0.03723082 -0.51300801 0.00000000
|
||
28 0.09279237 -0.04893745 0.00000000 0.00000000 0.63445661
|
||
29 0.00000000 0.00000000 -0.51300801 0.03723082 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.51706400 0.03752518 0.00000000
|
||
32 0.00000000 0.00000000 -0.08325065 -1.14712077 0.00000000
|
||
33 0.09279237 -0.04893745 0.00000000 0.00000000 0.63445661
|
||
34 0.00000000 0.00000000 -0.03752518 -0.51706400 0.00000000
|
||
35 0.19986013 -0.10591294 0.00000000 0.00000000 1.41125750
|
||
36 2.63733233 -1.14428468 0.00000000 0.00000000 -0.02736402
|
||
37 1.19859539 -0.55308129 0.00000000 0.00000000 -0.14075444
|
||
38 -6.16549981 2.78141884 0.00000000 0.00000000 0.31348484
|
||
39 0.62783250 -0.43705100 0.00000000 0.00000000 -0.31654571
|
||
40 0.00000000 0.00000000 -2.03882438 0.14796477 0.00000000
|
||
41 0.00000000 0.00000000 -0.14796477 -2.03882438 0.00000000
|
||
42 -0.03919237 -0.14151583 0.00000000 0.00000000 1.98974764
|
||
43 0.00000000 0.00000000 7.73984946 -0.56170852 0.00000000
|
||
44 0.00000000 0.00000000 0.56170852 7.73984946 0.00000000
|
||
45 0.13771417 0.50855268 0.00000000 0.00000000 -7.55693204
|
||
46 0.00000000 0.00000000 -1.45427094 0.10554164 0.00000000
|
||
47 0.00000000 0.00000000 -0.10554164 -1.45427094 0.00000000
|
||
48 -0.05940290 -0.14061755 0.00000000 0.00000000 1.60343024
|
||
49 0.05198237 -0.03116799 0.00000000 0.00000000 0.01943597
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01129732 0.00081989 0.00000000
|
||
52 0.05198237 -0.03116799 0.00000000 0.00000000 0.01943597
|
||
53 0.00000000 0.00000000 -0.00081989 -0.01129732 0.00000000
|
||
54 0.05956164 -0.00847246 0.00000000 0.00000000 -0.02936941
|
||
55 0.89634995 -0.35370552 0.00000000 0.00000000 -0.11855567
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.07433941 -0.00539508 0.00000000
|
||
58 0.89634995 -0.35370552 0.00000000 0.00000000 -0.11855567
|
||
59 0.00000000 0.00000000 0.00539508 0.07433941 0.00000000
|
||
60 0.85373673 -0.49295102 0.00000000 0.00000000 0.23664760
|
||
61 0.00000000 0.00000000 -3.01371823 0.21871630 0.00000000
|
||
62 0.00000000 0.00000000 -0.09781290 -1.34777577 0.00000000
|
||
63 -0.02695869 -0.09622929 0.00000000 0.00000000 1.31066625
|
||
64 0.00000000 0.00000000 -1.34777577 0.09781290 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.34937389 0.09792888 0.00000000
|
||
67 0.00000000 0.00000000 -0.21871630 -3.01371823 0.00000000
|
||
68 -0.02695869 -0.09622929 0.00000000 0.00000000 1.31066625
|
||
69 0.00000000 0.00000000 -0.09792888 -1.34937389 0.00000000
|
||
70 -0.05744222 -0.20650436 0.00000000 0.00000000 2.92734286
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.19509431 -0.01961648 0.00000000
|
||
2 0.00000000 0.00000000 0.17256434 -0.14825231 0.00000000
|
||
3 0.00000000 0.00000000 -0.66193025 0.15486871 0.00000000
|
||
4 0.00000000 0.00000000 0.15570368 -0.04668032 0.00000000
|
||
5 1.58976868 1.30455913 0.00000000 0.00000000 -0.42185141
|
||
6 -1.30455913 1.58976868 0.00000000 0.00000000 0.32261166
|
||
7 0.00000000 0.00000000 1.66368006 1.02436356 0.00000000
|
||
8 -6.00486146 -4.92757024 0.00000000 0.00000000 1.60853051
|
||
9 4.92757024 -6.00486146 0.00000000 0.00000000 -1.23012671
|
||
10 0.00000000 0.00000000 -6.31352456 -3.88776018 0.00000000
|
||
11 1.12156901 0.92035597 0.00000000 0.00000000 -0.33418120
|
||
12 -0.92035597 1.12156901 0.00000000 0.00000000 0.25556570
|
||
13 0.00000000 0.00000000 1.14582507 0.78160775 0.00000000
|
||
14 0.00000000 0.00000000 0.01927554 -0.04558803 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00772542 0.00633946 0.00000000 0.00000000 -0.06160963
|
||
17 0.00000000 0.00000000 0.01927554 -0.04558803 0.00000000
|
||
18 -0.00633946 0.00772542 0.00000000 0.00000000 0.04711608
|
||
19 0.00000000 0.00000000 -0.03015003 0.10513879 0.00000000
|
||
20 0.00000000 0.00000000 -0.03119554 0.35974012 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.05168277 -0.04241071 0.00000000 0.00000000 0.42996681
|
||
23 0.00000000 0.00000000 -0.03119554 0.35974012 0.00000000
|
||
24 0.04241071 -0.05168277 0.00000000 0.00000000 -0.32881792
|
||
25 0.00000000 0.00000000 0.30111266 -0.67273531 0.00000000
|
||
26 2.34725737 1.92615194 0.00000000 0.00000000 -0.61895288
|
||
27 -0.86140134 1.04972541 0.00000000 0.00000000 0.21168649
|
||
28 0.00000000 0.00000000 1.09402106 0.67685866 0.00000000
|
||
29 1.04972541 0.86140134 0.00000000 0.00000000 -0.27680414
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.04862675 0.86049978 0.00000000 0.00000000 -0.27548323
|
||
32 -1.92615194 2.34725737 0.00000000 0.00000000 0.47334537
|
||
33 0.00000000 0.00000000 1.09402106 0.67685866 0.00000000
|
||
34 -0.86049978 1.04862675 0.00000000 0.00000000 0.21067632
|
||
35 0.00000000 0.00000000 2.45222431 1.50902299 0.00000000
|
||
36 0.00000000 0.00000000 0.19286324 0.04379320 0.00000000
|
||
37 0.00000000 0.00000000 0.05882603 -0.15334002 0.00000000
|
||
38 0.00000000 0.00000000 -0.50271308 0.04581260 0.00000000
|
||
39 0.00000000 0.00000000 -0.03164788 -0.11795177 0.00000000
|
||
40 -0.66630964 -0.54677157 0.00000000 0.00000000 -0.10318396
|
||
41 0.54677157 -0.66630964 0.00000000 0.00000000 0.07891012
|
||
42 0.00000000 0.00000000 -0.65866094 -0.59347606 0.00000000
|
||
43 2.53275916 2.07837412 0.00000000 0.00000000 0.39915061
|
||
44 -2.07837412 2.53275916 0.00000000 0.00000000 -0.30525117
|
||
45 0.00000000 0.00000000 2.54401282 2.27535802 0.00000000
|
||
46 -0.52338334 -0.42948671 0.00000000 0.00000000 -0.08517308
|
||
47 0.42948671 -0.52338334 0.00000000 0.00000000 0.06513627
|
||
48 0.00000000 0.00000000 -0.38237076 -0.43351088 0.00000000
|
||
49 0.00000000 0.00000000 0.03982783 -0.03804466 0.00000000
|
||
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50 0.04628305 -0.00008637 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.44812733 0.13911513 0.00000000
|
||
52 0.00007480 0.04008230 0.00000000 0.00000000 -0.40066191
|
||
53 0.00000000 0.00000000 0.13911513 0.44812733 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.79311114
|
||
55 0.00003728 0.01997664 0.00000000 0.00000000 0.22870017
|
||
56 -0.02306704 0.00004305 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.22493891 -0.06982927 0.00000000
|
||
58 -0.00003728 -0.01997664 0.00000000 0.00000000 0.22870017
|
||
59 0.00000000 0.00000000 -0.06982927 -0.22493891 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.42935850
|
||
61 0.00000000 0.00000000 -0.06265702 0.01945103 0.00000000
|
||
62 0.00000000 0.00000000 0.00869877 0.02802107 0.00000000
|
||
63 -0.00000053 -0.00028319 0.00000000 0.00000000 0.15086783
|
||
64 0.00000000 0.00000000 -0.02802107 0.00869877 0.00000000
|
||
65 0.00032700 -0.00000061 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.03294357 0.01022689 0.00000000
|
||
67 0.00000000 0.00000000 0.01945103 0.06265702 0.00000000
|
||
68 0.00000053 0.00028319 0.00000000 0.00000000 0.15086783
|
||
69 0.00000000 0.00000000 0.01022689 0.03294357 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.40240973
|
||
61 62 63 64 65
|
||
1 1.65107485 12.49740936 0.00000000 0.00000000 0.00000000
|
||
2 -0.41648017 -2.77883718 0.00000000 0.00000000 0.00000000
|
||
3 -0.98594461 -8.30854973 -0.00000000 -0.00000000 0.00000000
|
||
4 -0.49010626 -3.31796914 0.00000000 -0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.22573930 -0.03602613 1.10908401
|
||
6 0.00000000 0.00000000 -0.03602613 0.22573930 -0.77019830
|
||
7 0.29389547 0.05110721 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 1.62301506 0.25901978 -7.32720476
|
||
9 0.00000000 0.00000000 0.25901978 -1.62301506 5.08834375
|
||
10 -1.98360518 -0.43861379 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.09644009 -0.01539104 0.54954405
|
||
12 0.00000000 0.00000000 -0.01539104 0.09644009 -0.38162835
|
||
13 0.17533868 -0.02753726 0.00000000 0.00000000 0.00000000
|
||
14 -0.02911639 -0.52891577 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.02414425 -0.00385322 -0.00640890
|
||
17 -0.02911639 -0.52891577 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00385322 0.02414425 0.00445063
|
||
19 -0.13279957 -0.45258903 0.00000000 0.00000000 0.00000000
|
||
20 0.05363607 0.84928896 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.02163309 0.00345246 0.00564175
|
||
23 0.05363607 0.84928896 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00345246 -0.02163309 -0.00391789
|
||
25 0.14883765 0.77186897 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.93281964 -0.14887030 4.10247407
|
||
27 0.00000000 0.00000000 -0.06657682 0.41716962 -1.27408663
|
||
28 0.48154882 0.13094637 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.41716962 -0.06657682 1.83468218
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.40838198 -0.06517439 1.83672926
|
||
32 0.00000000 0.00000000 -0.14887030 0.93281964 -2.84894431
|
||
33 0.48154882 0.13094637 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.06517439 0.40838198 -1.27550821
|
||
35 1.12072133 0.25755028 0.00000000 0.00000000 0.00000000
|
||
36 14.18161678 -2.53643192 -0.00000000 0.00000000 0.00000000
|
||
37 -3.15619060 0.51448821 0.00000000 0.00000000 0.00000000
|
||
38 -9.43739425 1.77529563 0.00000000 0.00000000 0.00000000
|
||
39 -3.74384004 0.64675683 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -1.33456301 -0.21298522 -0.25861278
|
||
41 0.00000000 0.00000000 -0.21298522 1.33456301 0.17959246
|
||
42 -0.14470865 -0.75709492 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.00000000 8.80372599 1.40500186 1.59817723
|
||
44 0.00000000 0.00000000 1.40500186 -8.80372599 -1.10984685
|
||
45 1.03814600 4.79798748 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.65142065 -0.10396135 -0.13923256
|
||
47 0.00000000 0.00000000 -0.10396135 0.65142065 0.09668941
|
||
48 -0.05453334 -0.41939595 0.00000000 0.00000000 0.00000000
|
||
49 -0.58377755 0.14802759 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00195537 0.00031206 -0.02001733
|
||
52 -0.58377755 0.14802759 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00031206 -0.00195537 0.01390094
|
||
54 -0.56138621 0.03245861 0.00000000 0.00000000 0.00000000
|
||
55 0.94852340 -0.22579913 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00194775 -0.00031084 0.01824868
|
||
58 0.94852340 -0.22579913 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00031084 0.00194775 -0.01267271
|
||
60 0.92677576 -0.11840614 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -4.93542321 -0.78765272 -0.87604675
|
||
62 0.00000000 0.00000000 -0.35224901 2.20718836 0.27206984
|
||
63 -0.26888669 -1.17232813 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -2.20718836 -0.35224901 -0.39178002
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -2.20610409 -0.35207597 -0.39917300
|
||
67 0.00000000 -0.00000000 -0.78765272 4.93542321 0.60836665
|
||
68 -0.26888669 -1.17232813 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.35207597 2.20610409 0.27720386
|
||
70 -0.59238171 -2.66707389 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 7.56542312 -0.08481865 -49.53738365 58.93122517
|
||
2 0.00000000 -1.63157476 0.02340310 24.04524912 -28.46768556
|
||
3 0.00000000 -5.07429368 -0.01490736 29.09823942 -34.96176991
|
||
4 0.00000000 -1.92630671 0.12712703 14.00870662 -16.43727583
|
||
5 0.77019830 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.10908401 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.18459592 1.51071018 0.10947872 0.04445049
|
||
8 -5.08834375 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -7.32720476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 1.17899020 -9.41232185 -0.39899576 -0.16097250
|
||
11 0.38162835 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.54954405 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.02362836 0.80222544 0.01395829 -0.01140268
|
||
14 0.00000000 -0.31101416 0.02546841 -3.21858949 3.79601566
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00445063 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.31101416 0.02546841 -3.21858949 3.79601566
|
||
18 -0.00640890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.36766943 -0.02657341 -3.17664112 3.84049921
|
||
20 0.00000000 0.48789039 -0.01623584 -2.95239066 3.63280210
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00391789 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.48789039 -0.01623584 -2.95239066 3.63280210
|
||
24 0.00564175 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.55719697 0.03193906 -3.04024659 3.54660504
|
||
26 2.84894431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.83468218 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -0.30946797 2.31891269 0.09899764 0.04939828
|
||
29 1.27408663 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.27550821 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 4.10247407 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -0.30946797 2.31891269 0.09899764 0.04939828
|
||
34 1.83672926 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -0.65619150 5.19588757 0.17996091 0.07088379
|
||
36 0.00000000 1.03363286 -2.80211241 -58.87290207 -49.60276261
|
||
37 0.00000000 -0.23398681 0.57472752 28.55392116 23.94229682
|
||
38 0.00000000 -0.60439983 1.93538016 34.64175091 29.47781256
|
||
39 0.00000000 -0.35987291 0.63381488 16.60962085 13.80250567
|
||
40 -0.17959246 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.25861278 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.33582919 0.29806317 -0.10030130 0.06243897
|
||
43 1.10984685 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.59817723 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -8.24683906 -1.77908827 0.36568135 -0.22649573
|
||
46 -0.09668941 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.13923256 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.67079587 0.23903095 -0.01572164 -0.00887266
|
||
49 0.00000000 -0.04948146 0.10632734 -3.81973831 -3.19060969
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01390094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.04948146 0.10632734 -3.81973831 -3.19060969
|
||
53 -0.02001733 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.05817438 0.18838478 -3.78604421 -3.24155200
|
||
55 0.00000000 0.05561550 -0.16891259 -3.52976222 -3.07536564
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01267271 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.05561550 -0.16891259 -3.52976222 -3.07536564
|
||
59 0.01824868 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.07061710 -0.26324641 -3.60157380 -2.97546446
|
||
61 -0.60836665 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.39178002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459
|
||
64 -0.27206984 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.27720386 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.87604675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459
|
||
69 -0.39917300 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 4.54546300 0.97096880 -0.16522841 0.10045783
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49975649
|
||
2 0.05117609
|
||
3 0.25336303
|
||
4 0.35562585
|
||
5 0.44142472
|
||
6 0.46077644
|
||
7 0.46077644
|
||
8 0.56467135
|
||
9 0.56467135
|
||
10 0.74262166
|
||
11 1.10763581
|
||
12 1.23683856
|
||
13 1.81056580
|
||
14 1.81056580
|
||
15 1.85854704
|
||
16 1.89751901
|
||
17 1.89751901
|
||
18 1.92323143
|
||
19 2.05742233
|
||
20 2.06603036
|
||
21 2.06603036
|
||
22 2.06780050
|
||
23 2.06780050
|
||
24 2.11262001
|
||
25 2.11262001
|
||
26 2.14525228
|
||
27 2.14525228
|
||
28 2.45225842
|
||
29 3.08288786
|
||
30 3.15662258
|
||
31 4.42899090
|
||
32 4.42899090
|
||
33 4.49186379
|
||
34 4.49186379
|
||
35 4.53312477
|
||
36 4.58026618
|
||
37 6.05456361
|
||
38 6.05456361
|
||
39 6.05456579
|
||
40 6.05456579
|
||
41 6.05587201
|
||
42 6.05587201
|
||
43 6.06913032
|
||
44 6.08606670
|
||
45 6.08606670
|
||
46 6.08609323
|
||
47 6.08609323
|
||
48 6.08734449
|
||
49 6.08734449
|
||
50 6.10717495
|
||
51 8.09175908
|
||
52 8.11460318
|
||
53 8.11460318
|
||
54 8.12012912
|
||
55 8.12012912
|
||
56 8.16415241
|
||
57 8.16415241
|
||
58 8.17637777
|
||
59 8.17637777
|
||
60 8.32924910
|
||
61 9.64818701
|
||
62 9.69913669
|
||
63 9.70117069
|
||
64 9.70117069
|
||
65 9.74751455
|
||
66 9.74751455
|
||
67 9.76872905
|
||
68 9.80071221
|
||
69 22.54294631
|
||
70 22.61248705
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49975649
|
||
2 0.05117609
|
||
3 0.25336303
|
||
4 0.35562585
|
||
5 0.44142472
|
||
6 0.46077644
|
||
7 0.46077644
|
||
8 0.56467135
|
||
9 0.56467135
|
||
10 0.74262166
|
||
11 1.10763581
|
||
12 1.23683856
|
||
13 1.81056580
|
||
14 1.81056580
|
||
15 1.85854704
|
||
16 1.89751901
|
||
17 1.89751901
|
||
18 1.92323143
|
||
19 2.05742233
|
||
20 2.06603036
|
||
21 2.06603036
|
||
22 2.06780050
|
||
23 2.06780050
|
||
24 2.11262001
|
||
25 2.11262001
|
||
26 2.14525228
|
||
27 2.14525228
|
||
28 2.45225842
|
||
29 3.08288786
|
||
30 3.15662258
|
||
31 4.42899090
|
||
32 4.42899090
|
||
33 4.49186379
|
||
34 4.49186379
|
||
35 4.53312477
|
||
36 4.58026618
|
||
37 6.05456361
|
||
38 6.05456361
|
||
39 6.05456579
|
||
40 6.05456579
|
||
41 6.05587201
|
||
42 6.05587201
|
||
43 6.06913032
|
||
44 6.08606670
|
||
45 6.08606670
|
||
46 6.08609323
|
||
47 6.08609323
|
||
48 6.08734449
|
||
49 6.08734449
|
||
50 6.10717495
|
||
51 8.09175908
|
||
52 8.11460318
|
||
53 8.11460318
|
||
54 8.12012912
|
||
55 8.12012912
|
||
56 8.16415241
|
||
57 8.16415241
|
||
58 8.17637777
|
||
59 8.17637777
|
||
60 8.32924910
|
||
61 9.64818701
|
||
62 9.69913669
|
||
63 9.70117069
|
||
64 9.70117069
|
||
65 9.74751455
|
||
66 9.74751455
|
||
67 9.76872905
|
||
68 9.80071221
|
||
69 22.54294631
|
||
70 22.61248705
|
||
|
||
Total CPU time for UHF = 1.749 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.874 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 | 0.555490 | 15.115645 |
|
||
| 2 | 0.559766 | 15.231997 |
|
||
| 3 | 0.793733 | 21.598562 |
|
||
| 4 | 0.798800 | 21.736468 |
|
||
| 5 | 0.856230 | 23.299197 |
|
||
| 6 | 0.857722 | 23.339797 |
|
||
| 7 | 0.970662 | 26.413070 |
|
||
| 8 | 0.993623 | 27.037854 |
|
||
| 9 | 0.995218 | 27.081252 |
|
||
| 10 | 0.995218 | 27.081252 |
|
||
| 11 | 1.013217 | 27.571033 |
|
||
| 12 | 1.013217 | 27.571033 |
|
||
| 13 | 1.083500 | 29.483538 |
|
||
| 14 | 1.083500 | 29.483538 |
|
||
| 15 | 1.086804 | 29.573440 |
|
||
| 16 | 1.086804 | 29.573440 |
|
||
| 17 | 1.269055 | 34.532744 |
|
||
| 18 | 1.271830 | 34.608252 |
|
||
| 19 | 1.662372 | 45.235437 |
|
||
| 20 | 1.669058 | 45.417378 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.599067 -13.599067| 0.067781 0.067781| 0.960783 0.960783| -13.533944 -13.533944|
|
||
| 2| 1.392572 1.392572| -0.822296 -0.822296| 0.979520 0.979520| 0.587117 0.587117|
|
||
| 3| 6.894359 6.894359| -0.163773 -0.163773| 0.993543 0.993543| 6.731644 6.731644|
|
||
| 4| 9.677072 9.677072| -0.957920 -0.957920| 0.968496 0.968496| 8.749330 8.749330|
|
||
| 5| 12.011779 12.011779| -0.580647 -0.580647| 0.974686 0.974686| 11.445830 11.445830|
|
||
| 6| 12.538366 12.538366| -0.363288 -0.363288| 0.987402 0.987402| 12.179654 12.179654|
|
||
| 7| 12.538366 12.538366| -0.363288 -0.363288| 0.987402 0.987402| 12.179654 12.179654|
|
||
| 8| 15.365490 15.365490| -0.596340 -0.596340| 0.976483 0.976483| 14.783174 14.783174|
|
||
| 9| 15.365490 15.365490| -0.596340 -0.596340| 0.976483 0.976483| 14.783174 14.783174|
|
||
| 10| 20.207765 20.207765| -0.692121 -0.692121| 0.959030 0.959030| 19.544000 19.544000|
|
||
| 11| 30.140306 30.140306| -0.969396 -0.969396| 0.450038 0.450038| 29.704040 29.704040|
|
||
| 12| 33.656091 33.656091| -0.587188 -0.587188| 0.204383 0.204383| 33.536080 33.536080|
|
||
| 13| 49.268005 49.268005| -0.903640 -0.903640| 0.848445 0.848445| 48.501316 48.501316|
|
||
| 14| 49.268005 49.268005| -0.903640 -0.903640| 0.848445 0.848445| 48.501316 48.501316|
|
||
| 15| 50.573641 50.573641| -0.740905 -0.740905| 0.874785 0.874785| 49.925508 49.925508|
|
||
| 16| 51.634122 51.634122| -0.999283 -0.999283| 0.910330 0.910330| 50.724445 50.724445|
|
||
| 17| 51.634122 51.634122| -0.999283 -0.999283| 0.910330 0.910330| 50.724445 50.724445|
|
||
| 18| 52.333793 52.333793| -0.679735 -0.679735| 0.717927 0.717927| 51.845793 51.845793|
|
||
| 19| 55.985313 55.985313| -0.395395 -0.395395| 0.597931 0.597931| 55.748894 55.748894|
|
||
| 20| 56.219550 56.219550| -0.574199 -0.574199| 0.915966 0.915966| 55.693603 55.693603|
|
||
| 21| 56.219550 56.219550| -0.574199 -0.574199| 0.915966 0.915966| 55.693603 55.693603|
|
||
| 22| 56.267718 56.267718| -0.606336 -0.606336| 0.951197 0.951197| 55.690972 55.690972|
|
||
| 23| 56.267718 56.267718| -0.606336 -0.606336| 0.951197 0.951197| 55.690972 55.690972|
|
||
| 24| 57.487319 57.487319| -0.706453 -0.706453| 0.946515 0.946515| 56.818651 56.818651|
|
||
| 25| 57.487319 57.487319| -0.706453 -0.706453| 0.946515 0.946515| 56.818651 56.818651|
|
||
| 26| 58.375288 58.375288| -0.703131 -0.703131| 0.863091 0.863091| 57.768421 57.768421|
|
||
| 27| 58.375288 58.375288| -0.703131 -0.703131| 0.863091 0.863091| 57.768421 57.768421|
|
||
| 28| 66.729350 66.729350| -1.955839 -1.955839| 0.398334 0.398334| 65.950273 65.950273|
|
||
| 29| 83.889652 83.889652| -0.036737 -0.036737| 0.437648 0.437648| 83.873574 83.873574|
|
||
| 30| 85.896076 85.896076| -0.050357 -0.050357| 0.257681 0.257681| 85.883099 85.883099|
|
||
| 31| 120.518981 120.518981| -0.598245 -0.598245| 0.699263 0.699263| 120.100651 120.100651|
|
||
| 32| 120.518981 120.518981| -0.598245 -0.598245| 0.699263 0.699263| 120.100651 120.100651|
|
||
| 33| 122.229839 122.229839| -0.729434 -0.729434| 0.690364 0.690364| 121.726264 121.726264|
|
||
| 34| 122.229839 122.229839| -0.729434 -0.729434| 0.690364 0.690364| 121.726264 121.726264|
|
||
| 35| 123.352608 123.352608| -0.569922 -0.569922| 0.859197 0.859197| 122.862933 122.862933|
|
||
| 36| 124.635391 124.635391| -0.639065 -0.639065| 0.867663 0.867663| 124.080899 124.080899|
|
||
| 37| 164.753068 164.753068| -0.833781 -0.833781| 0.955543 0.955543| 163.956354 163.956354|
|
||
| 38| 164.753068 164.753068| -0.833781 -0.833781| 0.955543 0.955543| 163.956354 163.956354|
|
||
| 39| 164.753127 164.753127| -0.836897 -0.836897| 0.955891 0.955891| 163.953145 163.953145|
|
||
| 40| 164.753127 164.753127| -0.836897 -0.836897| 0.955891 0.955891| 163.953145 163.953145|
|
||
| 41| 164.788671 164.788671| -0.818619 -0.818619| 0.953049 0.953049| 164.008486 164.008486|
|
||
| 42| 164.788671 164.788671| -0.818619 -0.818619| 0.953049 0.953049| 164.008486 164.008486|
|
||
| 43| 165.149448 165.149448| -0.805369 -0.805369| 0.942809 0.942809| 164.390139 164.390139|
|
||
| 44| 165.610310 165.610310| -0.872024 -0.872024| 0.953470 0.953470| 164.778862 164.778862|
|
||
| 45| 165.610310 165.610310| -0.872024 -0.872024| 0.953470 0.953470| 164.778862 164.778862|
|
||
| 46| 165.611032 165.611032| -0.874964 -0.874964| 0.953811 0.953811| 164.776483 164.776483|
|
||
| 47| 165.611032 165.611032| -0.874964 -0.874964| 0.953811 0.953811| 164.776483 164.776483|
|
||
| 48| 165.645081 165.645081| -0.866277 -0.866277| 0.895809 0.895809| 164.869062 164.869062|
|
||
| 49| 165.645081 165.645081| -0.866277 -0.866277| 0.895809 0.895809| 164.869062 164.869062|
|
||
| 50| 166.184695 166.184695| -0.861349 -0.861349| 0.873994 0.873994| 165.431882 165.431882|
|
||
| 51| 220.187980 220.187980| -1.960276 -1.960276| 0.884754 0.884754| 218.453617 218.453617|
|
||
| 52| 220.809600 220.809600| -2.188182 -2.188182| 0.827957 0.827957| 218.997878 218.997878|
|
||
| 53| 220.809600 220.809600| -2.188182 -2.188182| 0.827957 0.827957| 218.997878 218.997878|
|
||
| 54| 220.959968 220.959968| -2.281641 -2.281641| 0.866106 0.866106| 218.983824 218.983824|
|
||
| 55| 220.959968 220.959968| -2.281641 -2.281641| 0.866106 0.866106| 218.983824 218.983824|
|
||
| 56| 222.157903 222.157903| -2.375325 -2.375325| 0.859624 0.859624| 220.116017 220.116017|
|
||
| 57| 222.157903 222.157903| -2.375325 -2.375325| 0.859624 0.859624| 220.116017 220.116017|
|
||
| 58| 222.490572 222.490572| -2.350108 -2.350108| 0.843084 0.843084| 220.509235 220.509235|
|
||
| 59| 222.490572 222.490572| -2.350108 -2.350108| 0.843084 0.843084| 220.509235 220.509235|
|
||
| 60| 226.650413 226.650413| -3.227143 -3.227143| 0.676027 0.676027| 224.468776 224.468776|
|
||
| 61| 262.540541 262.540541| -2.711465 -2.711465| 0.641650 0.641650| 260.800728 260.800728|
|
||
| 62| 263.926953 263.926953| -2.620107 -2.620107| 0.767456 0.767456| 261.916135 261.916135|
|
||
| 63| 263.982300 263.982300| -1.782004 -1.782004| 0.910738 0.910738| 262.359361 262.359361|
|
||
| 64| 263.982300 263.982300| -1.782004 -1.782004| 0.910738 0.910738| 262.359361 262.359361|
|
||
| 65| 265.243381 265.243381| -1.862256 -1.862256| 0.864784 0.864784| 263.632932 263.632932|
|
||
| 66| 265.243381 265.243381| -1.862256 -1.862256| 0.864784 0.864784| 263.632932 263.632932|
|
||
| 67| 265.820657 265.820657| -2.152799 -2.152799| 0.757694 0.757694| 264.189494 264.189494|
|
||
| 68| 266.690963 266.690963| -1.890709 -1.890709| 0.890422 0.890422| 265.007434 265.007434|
|
||
| 69| 613.424814 613.424814| -1.026353 -1.026353| 0.963207 0.963207| 612.436223 612.436223|
|
||
| 70| 615.317114 615.317114| -1.109868 -1.109868| 0.956552 0.956552| 614.255468 614.255468|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.533944 eV
|
||
UG0W0 LUMO energy: 0.587117 eV
|
||
UG0W0 HOMO-LUMO gap : 14.121061 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.029369 au
|
||
RPA@UG0W0 correlation energy: -0.028804 au
|
||
GM@UG0W0 total energy : -1.055476 au
|
||
GM@UG0W0 correlation energy: -0.054912 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.315360 | 8.581394 |
|
||
| 2 | 0.320248 | 8.714391 |
|
||
| 3 | 0.478453 | 13.019365 |
|
||
| 4 | 0.487088 | 13.254351 |
|
||
| 5 | 0.592870 | 16.132811 |
|
||
| 6 | 0.592870 | 16.132811 |
|
||
| 7 | 0.599637 | 16.316941 |
|
||
| 8 | 0.611381 | 16.636529 |
|
||
| 9 | 0.611381 | 16.636529 |
|
||
| 10 | 0.624302 | 16.988115 |
|
||
| 11 | 0.635654 | 17.297014 |
|
||
| 12 | 0.636743 | 17.326668 |
|
||
| 13 | 0.829263 | 22.565405 |
|
||
| 14 | 0.829263 | 22.565405 |
|
||
| 15 | 0.831911 | 22.637447 |
|
||
| 16 | 0.831911 | 22.637447 |
|
||
| 17 | 0.952336 | 25.914387 |
|
||
| 18 | 0.958454 | 26.080870 |
|
||
| 19 | 1.238599 | 33.704005 |
|
||
| 20 | 1.241570 | 33.784839 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.779357 0.607398 0.129679
|
||
3 0.000000 0.000000 0.501899 0.251903 0.080349
|
||
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 0.000000 0.000000 0.995235 0.990492 0.395957
|
||
8 -0.661341 -1.162927 0.000000 1.789771 0.729488
|
||
9 1.162927 -0.661341 0.000000 1.789771 0.729488
|
||
10 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
11 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
12 -0.000000 0.000000 -0.091098 0.008299 0.003523
|
||
13 0.053584 -0.029462 -0.000000 0.003739 0.002067
|
||
14 -0.029462 -0.053584 -0.000000 0.003739 0.002067
|
||
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 0.270734 0.073297 0.046834
|
||
19 -0.000000 -0.000000 -0.008177 0.000067 0.000055
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.581394 eV f = 0.0000 <S**2> = 0.2009
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698886
|
||
1B -> 2B = -0.698886
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.714391 eV f = 0.1297 <S**2> = 0.2016
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698301
|
||
1B -> 2B = -0.698301
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.019365 eV f = 0.0803 <S**2> = 1.0174
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.696072
|
||
1A -> 5A = -0.106525
|
||
1B -> 3B = 0.696072
|
||
1B -> 5B = 0.106525
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.254351 eV f = 0.0000 <S**2> = 1.0017
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.702148
|
||
1B -> 3B = 0.702148
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.132811 eV f = 0.0000 <S**2> = 1.0492
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.682047
|
||
1A -> 8A = -0.116246
|
||
1A -> 9A = -0.143088
|
||
1B -> 6B = -0.679898
|
||
1B -> 8B = -0.179762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.132811 eV f = 0.0000 <S**2> = 1.0492
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.682047
|
||
1A -> 8A = -0.143088
|
||
1A -> 9A = 0.116246
|
||
1B -> 7B = 0.679898
|
||
1B -> 9B = 0.179762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.316941 eV f = 0.3960 <S**2> = 1.0585
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.112677
|
||
1A -> 5A = -0.676310
|
||
1A -> 10A = -0.134761
|
||
1B -> 3B = -0.112677
|
||
1B -> 5B = 0.676310
|
||
1B -> 10B = 0.134761
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.636529 eV f = 0.7295 <S**2> = 0.9606
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.671630
|
||
1A -> 8A = 0.177127
|
||
1A -> 9A = -0.111945
|
||
1B -> 6B = -0.134437
|
||
1B -> 7B = 0.661381
|
||
1B -> 9B = 0.208381
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.636529 eV f = 0.7295 <S**2> = 0.9606
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.671630
|
||
1A -> 8A = -0.111945
|
||
1A -> 9A = -0.177127
|
||
1B -> 6B = 0.661381
|
||
1B -> 7B = 0.134437
|
||
1B -> 8B = 0.208381
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.988115 eV f = 0.0000 <S**2> = 0.8533
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.686574
|
||
1A -> 10A = -0.137900
|
||
1B -> 5B = -0.686574
|
||
1B -> 10B = -0.137900
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.297014 eV f = 0.0000 <S**2> = 0.8822
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.703136
|
||
1B -> 4B = -0.703136
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.326668 eV f = 0.0035 <S**2> = 0.8540
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.702127
|
||
1B -> 4B = 0.702127
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.565405 eV f = 0.0021 <S**2> = 1.0390
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.209292
|
||
1A -> 8A = -0.368769
|
||
1A -> 9A = -0.565343
|
||
1B -> 6B = -0.206407
|
||
1B -> 8B = 0.670175
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.565405 eV f = 0.0021 <S**2> = 1.0390
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.209292
|
||
1A -> 8A = 0.565343
|
||
1A -> 9A = -0.368769
|
||
1B -> 7B = -0.206407
|
||
1B -> 9B = 0.670175
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.637447 eV f = 0.0000 <S**2> = 0.9511
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.183612
|
||
1A -> 8A = 0.357602
|
||
1A -> 9A = 0.581166
|
||
1B -> 6B = -0.180583
|
||
1B -> 8B = 0.679420
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.637447 eV f = 0.0000 <S**2> = 0.9511
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.183612
|
||
1A -> 8A = -0.581166
|
||
1A -> 9A = 0.357602
|
||
1B -> 7B = -0.180583
|
||
1B -> 9B = 0.679420
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.914387 eV f = 0.0000 <S**2> = 1.1091
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.138794
|
||
1A -> 10A = 0.688893
|
||
1B -> 5B = -0.138794
|
||
1B -> 10B = 0.688893
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.080870 eV f = 0.0468 <S**2> = 0.8846
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.138397
|
||
1A -> 10A = -0.689497
|
||
1B -> 5B = -0.138397
|
||
1B -> 10B = 0.689497
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.704005 eV f = 0.0001 <S**2> = 1.0474
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.688647
|
||
1A -> 12A = -0.145590
|
||
1B -> 11B = -0.688647
|
||
1B -> 12B = 0.145590
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.784839 eV f = 0.0000 <S**2> = 0.9578
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.685197
|
||
1A -> 12A = 0.161672
|
||
1B -> 11B = -0.685197
|
||
1B -> 12B = 0.161672
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.119508
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0005649410
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.518 seconds
|
||
|
||
Total CPU time for QuAcK = 19.306 seconds
|
||
|