2730 lines
198 KiB
Plaintext
2730 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000100 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.613639 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 4.4408563948
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------------------
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Nuclear repulsion energy = 0.2251817918
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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
|
||
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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|
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Total CPU time for reading integrals = 1.194 seconds
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|
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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 | -0.8667703314 | -0.4421812077 | 1.000000 |
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| 2 | -0.9030237176 | -0.4225352424 | 0.047543 |
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||
| 3 | -0.9343178790 | -0.4585039803 | 0.061681 |
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||
| 4 | -0.9712148551 | -0.5200498695 | 0.053826 |
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||
| 5 | -0.9922871141 | -0.5695180162 | 0.032123 |
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||
| 6 | -0.9991015804 | -0.5966145021 | 0.015696 |
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||
| 7 | -1.0007589137 | -0.6096126001 | 0.007120 |
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||
| 8 | -1.0011182913 | -0.6156396520 | 0.003158 |
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||
| 9 | -1.0011928964 | -0.6184056722 | 0.001396 |
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||
| 10 | -1.0012081304 | -0.6196680952 | 0.000618 |
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||
| 11 | -1.0012112216 | -0.6202419617 | 0.000274 |
|
||
| 12 | -1.0012118474 | -0.6205020414 | 0.000122 |
|
||
| 13 | -1.0012119740 | -0.6206196494 | 0.000055 |
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||
| 14 | -1.0012119996 | -0.6206727461 | 0.000025 |
|
||
| 15 | -1.0012120047 | -0.6206966901 | 0.000011 |
|
||
| 16 | -1.0012120058 | -0.6207074787 | 0.000005 |
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||
| 17 | -1.0012120060 | -0.6207123370 | 0.000002 |
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||
| 18 | -1.0012120060 | -0.6207145238 | 0.000001 |
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||
| 19 | -1.0012120060 | -0.6207155078 | 0.000000 |
|
||
| 20 | -1.0012120060 | -0.6207159505 | 0.000000 |
|
||
| 21 | -1.0012120060 | -0.6207161496 | 0.000000 |
|
||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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||
-------------------------------------------------
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One-electron energy: -1.4536602468 au
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||
One-electron a energy: -0.7268301234 au
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||
One-electron b energy: -0.7268301234 au
|
||
Kinetic energy: 0.9907395775 au
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||
Kinetic a energy: 0.4953697888 au
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||
Kinetic b energy: 0.4953697888 au
|
||
Potential energy: -2.4443998243 au
|
||
Potential a energy: -1.2221999121 au
|
||
Potential b energy: -1.2221999121 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2272664490 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.2272664490 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8479825986 au
|
||
Hartree aa energy: 0.3103580748 au
|
||
Hartree ab energy: 0.2272664490 au
|
||
Hartree bb energy: 0.3103580748 au
|
||
Exchange energy: -0.6207161496 au
|
||
Exchange a energy: -0.3103580748 au
|
||
Exchange b energy: -0.3103580748 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2263937978 au
|
||
Nuclear repulsion: 0.2251817918 au
|
||
UHF energy: -1.0012120060 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.593819 eV
|
||
UHF LUMO a energy: 1.448535 eV
|
||
UHF HOMOa-LUMOa gap: 15.042354 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.593819 eV
|
||
UHF LUMO b energy: 1.448535 eV
|
||
UHF HOMOb-LUMOb gap : 15.042354 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.204563
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.965024
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.04362899 -0.73767188 0.01444502 0.00088850 0.00000000
|
||
2 -0.00402131 -0.02123030 -0.01085820 0.37132752 0.00000000
|
||
3 -0.01334761 0.77678196 0.11393313 -3.06498620 0.00000000
|
||
4 -0.00655310 -0.91916066 0.31185391 2.04378276 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.37252321
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.04830271
|
||
7 0.00040375 -0.00354882 0.05540970 -0.06740291 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.35710484
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.17596712
|
||
10 0.00046157 0.01388206 -0.20729745 0.24181782 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.69700831
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.09037662
|
||
13 0.00357725 -0.00454941 0.14073155 -0.14459012 0.00000000
|
||
14 0.00021457 -0.00877584 -0.00123706 0.02591523 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00288845
|
||
17 0.00021457 -0.00877584 -0.00123706 0.02591523 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00037453
|
||
19 0.00015994 -0.00839384 -0.00296215 0.02431866 0.00000000
|
||
20 0.00010831 -0.07716765 -0.01814441 0.32691076 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01518017
|
||
23 0.00010831 -0.07716765 -0.01814441 0.32691076 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00196832
|
||
25 0.00138574 -0.07849722 -0.00380657 0.33064285 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.54440399
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.03156854
|
||
28 0.00007231 -0.00237686 0.03732213 -0.04420625 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24346487
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.24465541
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.07058939
|
||
33 0.00007231 -0.00237686 0.03732213 -0.04420625 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03172291
|
||
35 0.00023666 -0.00544746 0.08189919 -0.09768256 0.00000000
|
||
36 1.00608640 0.15136541 -0.10025427 0.07389975 0.00000000
|
||
37 -0.00569423 0.00062646 -0.25523879 -0.01568372 0.00000000
|
||
38 -0.00601045 0.04234727 2.68344140 0.14023725 0.00000000
|
||
39 -0.00208466 0.12744979 -2.17479661 -0.48620441 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.62634718
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.08121444
|
||
42 -0.00063112 0.00405572 -0.04326460 0.09881455 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.26147022
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.29323041
|
||
45 0.00227136 -0.00708563 0.15158067 -0.36132532 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.27148220
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16486498
|
||
48 -0.00202475 0.01599068 -0.10756431 0.25020364 0.00000000
|
||
49 0.00075005 -0.00038382 -0.02434472 -0.00080129 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00151948
|
||
52 0.00075005 -0.00038382 -0.02434472 -0.00080129 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00019702
|
||
54 0.00065548 -0.00078522 -0.02321282 0.00125872 0.00000000
|
||
55 0.00051534 -0.00403304 -0.27965773 -0.00601044 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00842171
|
||
58 0.00051534 -0.00403304 -0.27965773 -0.00601044 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00109199
|
||
60 0.00101322 -0.00265317 -0.28147538 -0.02534044 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.91180804
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05287332
|
||
63 -0.00037132 0.00183785 -0.02816292 0.06521743 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40777295
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40845860
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.11822833
|
||
68 -0.00037132 0.00183785 -0.02816292 0.06521743 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05296222
|
||
70 -0.00090059 0.00465870 -0.06214199 0.14449874 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.13649913 0.00000000 0.00000000 -0.19808083
|
||
2 0.00000000 0.08750032 0.00000000 0.00000000 -0.06494932
|
||
3 0.00000000 -0.57788509 0.00000000 0.00000000 0.65489055
|
||
4 0.00000000 0.26867502 0.00000000 0.00000000 -0.73577338
|
||
5 -0.04830271 0.00000000 -0.60035683 0.34389671 0.00000000
|
||
6 0.37252321 0.00000000 -0.34389671 -0.60035683 0.00000000
|
||
7 0.00000000 0.36876255 0.00000000 0.00000000 -0.68169266
|
||
8 0.17596712 0.00000000 2.18624759 -1.25232747 0.00000000
|
||
9 -1.35710484 0.00000000 1.25232747 2.18624759 0.00000000
|
||
10 0.00000000 -1.33431236 0.00000000 0.00000000 2.49332140
|
||
11 -0.09037662 0.00000000 -1.19648293 0.68536997 0.00000000
|
||
12 0.69700831 0.00000000 -0.68536997 -1.19648293 0.00000000
|
||
13 0.00000000 0.75550632 0.00000000 0.00000000 -1.54140720
|
||
14 0.00000000 0.00214088 0.00000000 0.00000000 -0.00395162
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00037453 0.00000000 -0.00185274 0.00106129 0.00000000
|
||
17 0.00000000 0.00214088 0.00000000 0.00000000 -0.00395162
|
||
18 -0.00288845 0.00000000 -0.00106129 -0.00185274 0.00000000
|
||
19 0.00000000 0.00687722 0.00000000 0.00000000 -0.00898893
|
||
20 0.00000000 0.06999860 0.00000000 0.00000000 -0.07376568
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00196832 0.00000000 0.00970396 -0.00555863 0.00000000
|
||
23 0.00000000 0.06999860 0.00000000 0.00000000 -0.07376568
|
||
24 0.01518017 0.00000000 0.00555863 0.00970396 0.00000000
|
||
25 0.00000000 0.06000627 0.00000000 0.00000000 -0.03122989
|
||
26 -0.07058939 0.00000000 -0.87475863 0.50107969 0.00000000
|
||
27 0.24346487 0.00000000 -0.22408965 -0.39120395 0.00000000
|
||
28 0.00000000 0.24255359 0.00000000 0.00000000 -0.43807183
|
||
29 -0.03156854 0.00000000 -0.39120395 0.22408965 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.03172291 0.00000000 -0.39051579 0.22369545 0.00000000
|
||
32 0.54440399 0.00000000 -0.50107969 -0.87475863 0.00000000
|
||
33 0.00000000 0.24255359 0.00000000 0.00000000 -0.43807183
|
||
34 0.24465541 0.00000000 -0.22369545 -0.39051579 0.00000000
|
||
35 0.00000000 0.53763414 0.00000000 0.00000000 -0.98277497
|
||
36 0.00000000 -0.07554069 0.00000000 0.00000000 0.28967219
|
||
37 0.00000000 0.02863763 0.00000000 0.00000000 0.10160016
|
||
38 0.00000000 -0.25630825 0.00000000 0.00000000 -0.84601235
|
||
39 0.00000000 0.16739220 0.00000000 0.00000000 0.75756247
|
||
40 -0.08121444 0.00000000 0.30440131 -0.17436732 0.00000000
|
||
41 0.62634718 0.00000000 0.17436732 0.30440131 0.00000000
|
||
42 0.00000000 -0.43820418 0.00000000 0.00000000 -0.56170386
|
||
43 0.29323041 0.00000000 -1.09697421 0.62836933 0.00000000
|
||
44 -2.26147022 0.00000000 -0.62836933 -1.09697421 0.00000000
|
||
45 0.00000000 1.56983735 0.00000000 0.00000000 2.03916601
|
||
46 -0.16486498 0.00000000 0.66676636 -0.38193745 0.00000000
|
||
47 1.27148220 0.00000000 0.38193745 0.66676636 0.00000000
|
||
48 0.00000000 -0.96806351 0.00000000 0.00000000 -1.34301540
|
||
49 0.00000000 -0.00020810 0.00000000 0.00000000 0.00548525
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00019702 0.00000000 -0.00344313 0.00197229 0.00000000
|
||
52 0.00000000 -0.00020810 0.00000000 0.00000000 0.00548525
|
||
53 0.00151948 0.00000000 -0.00197229 -0.00344313 0.00000000
|
||
54 0.00000000 0.00545898 0.00000000 0.00000000 0.01103537
|
||
55 0.00000000 0.03518054 0.00000000 0.00000000 0.10141471
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00109199 0.00000000 0.01872869 -0.01072818 0.00000000
|
||
58 0.00000000 0.03518054 0.00000000 0.00000000 0.10141471
|
||
59 -0.00842171 0.00000000 0.01072818 0.01872869 0.00000000
|
||
60 0.00000000 0.01821790 0.00000000 0.00000000 0.04806011
|
||
61 -0.11822833 0.00000000 0.44154795 -0.25292772 0.00000000
|
||
62 0.40777295 0.00000000 0.11311272 0.19746625 0.00000000
|
||
63 0.00000000 -0.28603819 0.00000000 0.00000000 -0.35880138
|
||
64 -0.05287332 0.00000000 0.19746625 -0.11311272 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.05296222 0.00000000 0.19607324 -0.11231477 0.00000000
|
||
67 0.91180804 0.00000000 0.25292772 0.44154795 0.00000000
|
||
68 0.00000000 -0.28603819 0.00000000 0.00000000 -0.35880138
|
||
69 0.40845860 0.00000000 0.11231477 0.19607324 0.00000000
|
||
70 0.00000000 -0.63546373 0.00000000 0.00000000 -0.80596292
|
||
11 12 13 14 15
|
||
1 -1.03555845 -2.73808383 0.00000000 0.00000000 0.00000000
|
||
2 -0.38978533 -1.25523759 0.00000000 0.00000000 0.00000000
|
||
3 2.10058841 6.31130886 0.00000000 0.00000000 0.00000000
|
||
4 -0.03729869 -0.64030845 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.35990112 0.61820358 -1.55603958
|
||
6 0.00000000 0.00000000 -0.61820358 -0.35990112 -1.29555659
|
||
7 -0.21698403 0.08694724 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 1.35858972 -2.33365495 5.87775121
|
||
9 0.00000000 0.00000000 2.33365495 1.35858972 4.89380824
|
||
10 0.79447685 -0.32392906 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.21189134 0.36396659 -1.09835732
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67 0.31859771 -1.32474490 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.55939924 0.06596113 -0.01543157
|
||
69 0.14522976 -0.60387245 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.50002566 0.13012120 -0.00213121
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.00608640 -0.15136541 0.10025427 0.07389975 0.00000000
|
||
2 -0.00569423 -0.00062646 0.25523879 -0.01568372 0.00000000
|
||
3 -0.00601045 -0.04234727 -2.68344140 0.14023725 0.00000000
|
||
4 -0.00208466 -0.12744979 2.17479661 -0.48620441 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05657674
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.62905138
|
||
7 0.00063112 0.00405572 -0.04326460 -0.09881455 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.20427425
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 2.27123395
|
||
10 -0.00227136 -0.00708563 0.15158067 0.36132532 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11485054
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.27697173
|
||
13 0.00202475 0.01599068 -0.10756431 -0.25020364 0.00000000
|
||
14 0.00075005 0.00038382 0.02434472 -0.00080129 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013725
|
||
17 0.00075005 0.00038382 0.02434472 -0.00080129 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00152604
|
||
19 0.00065548 0.00078522 0.02321282 0.00125872 0.00000000
|
||
20 0.00051534 0.00403304 0.27965773 -0.00601044 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00076072
|
||
23 0.00051534 0.00403304 0.27965773 -0.00601044 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00845807
|
||
25 0.00101322 0.00265317 0.28147538 -0.02534044 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.08236187
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.40953348
|
||
28 0.00037132 0.00183785 -0.02816292 -0.06521743 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03683335
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03689528
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.91574470
|
||
33 0.00037132 0.00183785 -0.02816292 -0.06521743 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.41022209
|
||
35 0.00090059 0.00465870 -0.06214199 -0.14449874 0.00000000
|
||
36 0.04362899 0.73767188 -0.01444502 0.00088850 0.00000000
|
||
37 -0.00402131 0.02123030 0.01085820 0.37132752 0.00000000
|
||
38 -0.01334761 -0.77678196 -0.11393313 -3.06498620 0.00000000
|
||
39 -0.00655310 0.91916066 -0.31185391 2.04378276 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.03364931
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.37413156
|
||
42 -0.00040375 -0.00354882 0.05540970 0.06740291 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.12258467
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.36296404
|
||
45 -0.00046157 0.01388206 -0.20729745 -0.24181782 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.06295942
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.70001759
|
||
48 -0.00357725 -0.00454941 0.14073155 0.14459012 0.00000000
|
||
49 0.00021457 0.00877584 0.00123706 0.02591523 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00026091
|
||
52 0.00021457 0.00877584 0.00123706 0.02591523 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00290092
|
||
54 0.00015994 0.00839384 0.00296215 0.02431866 0.00000000
|
||
55 0.00010831 0.07716765 0.01814441 0.32691076 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137120
|
||
58 0.00010831 0.07716765 0.01814441 0.32691076 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01524570
|
||
60 0.00138574 0.07849722 0.00380657 0.33064285 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.04917496
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.24451601
|
||
63 -0.00007231 -0.00237686 0.03732213 0.04420625 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.02199171
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.02209925
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.54675442
|
||
68 -0.00007231 -0.00237686 0.03732213 0.04420625 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.24571169
|
||
70 -0.00023666 -0.00544746 0.08189919 0.09768256 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.07554069 0.00000000 0.00000000 -0.28967219
|
||
2 0.00000000 0.02863763 0.00000000 0.00000000 -0.10160016
|
||
3 0.00000000 -0.25630825 0.00000000 0.00000000 0.84601235
|
||
4 0.00000000 0.16739220 0.00000000 0.00000000 -0.75756247
|
||
5 0.62905138 0.00000000 0.23459177 -0.26082718 0.00000000
|
||
6 0.05657674 0.00000000 -0.26082718 -0.23459177 0.00000000
|
||
7 0.00000000 0.43820418 0.00000000 0.00000000 -0.56170386
|
||
8 -2.27123395 0.00000000 -0.84540083 0.93994567 0.00000000
|
||
9 -0.20427425 0.00000000 0.93994567 0.84540083 0.00000000
|
||
10 0.00000000 -1.56983735 0.00000000 0.00000000 2.03916601
|
||
11 1.27697173 0.00000000 0.51385423 -0.57132077 0.00000000
|
||
12 0.11485054 0.00000000 -0.57132077 -0.51385423 0.00000000
|
||
13 0.00000000 0.96806351 0.00000000 0.00000000 -1.34301540
|
||
14 0.00000000 -0.00020810 0.00000000 0.00000000 -0.00548525
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00152604 0.00000000 0.00265350 -0.00295025 0.00000000
|
||
17 0.00000000 -0.00020810 0.00000000 0.00000000 -0.00548525
|
||
18 -0.00013725 0.00000000 -0.00295025 -0.00265350 0.00000000
|
||
19 0.00000000 0.00545898 0.00000000 0.00000000 -0.01103537
|
||
20 0.00000000 0.03518054 0.00000000 0.00000000 -0.10141471
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00845807 0.00000000 -0.01443357 0.01604774 0.00000000
|
||
23 0.00000000 0.03518054 0.00000000 0.00000000 -0.10141471
|
||
24 0.00076072 0.00000000 0.01604774 0.01443357 0.00000000
|
||
25 0.00000000 0.01821790 0.00000000 0.00000000 -0.04806011
|
||
26 0.91574470 0.00000000 0.34028604 -0.37834170 0.00000000
|
||
27 0.03683335 0.00000000 -0.16919955 -0.15218054 0.00000000
|
||
28 0.00000000 0.28603819 0.00000000 0.00000000 -0.35880138
|
||
29 0.40953348 0.00000000 0.15218054 -0.16919955 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.41022209 0.00000000 0.15110700 -0.16800595 0.00000000
|
||
32 0.08236187 0.00000000 -0.37834170 -0.34028604 0.00000000
|
||
33 0.00000000 0.28603819 0.00000000 0.00000000 -0.35880138
|
||
34 0.03689528 0.00000000 -0.16800595 -0.15110700 0.00000000
|
||
35 0.00000000 0.63546373 0.00000000 0.00000000 -0.80596292
|
||
36 0.00000000 -0.13649913 0.00000000 0.00000000 0.19808083
|
||
37 0.00000000 0.08750032 0.00000000 0.00000000 0.06494932
|
||
38 0.00000000 -0.57788509 0.00000000 0.00000000 -0.65489055
|
||
39 0.00000000 0.26867502 0.00000000 0.00000000 0.73577338
|
||
40 0.37413156 0.00000000 -0.46267465 0.51441756 0.00000000
|
||
41 0.03364931 0.00000000 0.51441756 0.46267465 0.00000000
|
||
42 0.00000000 -0.36876255 0.00000000 0.00000000 -0.68169266
|
||
43 -1.36296404 0.00000000 1.68486690 -1.87329286 0.00000000
|
||
44 -0.12258467 0.00000000 -1.87329286 -1.68486690 0.00000000
|
||
45 0.00000000 1.33431236 0.00000000 0.00000000 2.49332140
|
||
46 0.70001759 0.00000000 -0.92208883 1.02521002 0.00000000
|
||
47 0.06295942 0.00000000 1.02521002 0.92208883 0.00000000
|
||
48 0.00000000 -0.75550632 0.00000000 0.00000000 -1.54140720
|
||
49 0.00000000 0.00214088 0.00000000 0.00000000 0.00395162
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00290092 0.00000000 0.00142784 -0.00158752 0.00000000
|
||
52 0.00000000 0.00214088 0.00000000 0.00000000 0.00395162
|
||
53 0.00026091 0.00000000 -0.00158752 -0.00142784 0.00000000
|
||
54 0.00000000 0.00687722 0.00000000 0.00000000 0.00898893
|
||
55 0.00000000 0.06999860 0.00000000 0.00000000 0.07376568
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01524570 0.00000000 -0.00747851 0.00831487 0.00000000
|
||
58 0.00000000 0.06999860 0.00000000 0.00000000 0.07376568
|
||
59 -0.00137120 0.00000000 0.00831487 0.00747851 0.00000000
|
||
60 0.00000000 0.06000627 0.00000000 0.00000000 0.03122989
|
||
61 0.54675442 0.00000000 -0.67414682 0.74953958 0.00000000
|
||
62 0.02199171 0.00000000 0.33520429 0.30148762 0.00000000
|
||
63 0.00000000 -0.24255359 0.00000000 0.00000000 -0.43807183
|
||
64 0.24451601 0.00000000 -0.30148762 0.33520429 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.24571169 0.00000000 -0.30095728 0.33461463 0.00000000
|
||
67 0.04917496 0.00000000 0.74953958 0.67414682 0.00000000
|
||
68 0.00000000 -0.24255359 0.00000000 0.00000000 -0.43807183
|
||
69 0.02209925 0.00000000 0.33461463 0.30095728 0.00000000
|
||
70 0.00000000 -0.53763414 0.00000000 0.00000000 -0.98277497
|
||
11 12 13 14 15
|
||
1 2.63172889 1.05868069 0.00000000 0.00000000 0.00000000
|
||
2 1.21645560 0.56303120 0.00000000 0.00000000 0.00000000
|
||
3 -6.16952036 -2.71797809 0.00000000 0.00000000 0.00000000
|
||
4 0.61733712 0.43415635 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 2.00435096 -0.30229750 -0.51202409
|
||
6 0.00000000 0.00000000 0.30229750 2.00435096 -0.68344481
|
||
7 0.06979098 -0.22561059 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -7.61067430 1.14784679 1.94545967
|
||
9 0.00000000 0.00000000 -1.14784679 -7.61067430 2.59678076
|
||
10 -0.25360170 0.83167984 0.00000000 0.00000000 -0.00000000
|
||
11 0.00000000 0.00000000 1.42449881 -0.21484383 -0.41102934
|
||
12 0.00000000 0.00000000 0.21484383 1.42449881 -0.54863799
|
||
13 0.05088134 -0.28612760 0.00000000 0.00000000 0.00000000
|
||
14 0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01513221 0.00228225 -0.02718034
|
||
17 0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00228225 -0.01513221 -0.03628005
|
||
19 0.05708892 0.00975270 0.00000000 0.00000000 0.00000000
|
||
20 0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.10103708 -0.01523848 0.18906523
|
||
23 0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.01523848 0.10103708 0.25236244
|
||
25 0.85987489 0.48446532 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 2.96248919 -0.44680452 -0.75535889
|
||
27 0.00000000 0.00000000 0.19981706 1.32486544 -0.45090121
|
||
28 0.04765562 -0.14698717 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.32486544 -0.19981706 -0.33780677
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.32699013 -0.20013750 -0.33524121
|
||
32 0.00000000 0.00000000 0.44680452 2.96248919 -1.00824575
|
||
33 0.04765562 -0.14698717 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.20013750 1.32699013 -0.44747672
|
||
35 0.10442088 -0.32762799 0.00000000 0.00000000 0.00000000
|
||
36 1.03555845 -2.73808383 0.00000000 0.00000000 0.00000000
|
||
37 0.38978533 -1.25523759 0.00000000 0.00000000 0.00000000
|
||
38 -2.10058841 6.31130886 0.00000000 0.00000000 0.00000000
|
||
39 0.03729869 -0.64030845 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.70733562 -0.10668081 1.21401761
|
||
41 0.00000000 0.00000000 0.10668081 0.70733562 1.62045897
|
||
42 -0.21698403 -0.08694724 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -2.67011925 0.40270910 -4.58580462
|
||
44 0.00000000 0.00000000 -0.40270910 -2.67011925 -6.12108768
|
||
45 0.79447685 0.32392906 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.41644297 -0.06280820 0.85693522
|
||
47 0.00000000 0.00000000 0.06280820 0.41644297 1.14382885
|
||
48 -0.28733165 -0.13725952 0.00000000 0.00000000 0.00000000
|
||
49 0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.03038287 -0.00458236 -0.00324562
|
||
52 0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00458236 0.03038287 -0.00433222
|
||
54 0.03065739 -0.05283595 0.00000000 0.00000000 0.00000000
|
||
55 0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.19877857 0.02997991 0.02403352
|
||
58 0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.02997991 -0.19877857 0.03207970
|
||
60 0.24347953 -0.97747181 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 1.04645776 -0.15782743 1.79185562
|
||
62 0.00000000 0.00000000 0.07058257 0.46799014 1.06962382
|
||
63 -0.14229241 -0.05461707 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.46799014 -0.07058257 0.80134220
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.47254626 -0.07126973 0.80107775
|
||
67 0.00000000 0.00000000 0.15782743 1.04645776 2.39175157
|
||
68 -0.14229241 -0.05461707 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.07126973 0.47254626 1.06927084
|
||
70 -0.31648797 -0.12383702 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 -0.06131733 -0.32539637 0.11409507 0.00000000
|
||
2 0.00000000 -0.06484637 -0.10824173 0.06290784 0.00000000
|
||
3 0.00000000 0.24724526 0.61366439 -0.49364941 0.00000000
|
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4 0.00000000 -0.34054325 -0.18836979 0.01198960 0.00000000
|
||
5 0.68344481 0.00000000 0.00000000 0.00000000 0.22720953
|
||
6 -0.51202409 0.00000000 0.00000000 0.00000000 0.13964994
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7 0.00000000 -2.05720553 0.34863629 0.90695481 0.00000000
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8 -2.59678076 0.00000000 0.00000000 0.00000000 -0.87048563
|
||
9 1.94545967 0.00000000 0.00000000 0.00000000 -0.53502716
|
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10 0.00000000 7.83701573 -1.26185727 -3.47295289 0.00000000
|
||
11 0.54863799 0.00000000 0.00000000 0.00000000 0.18354027
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12 -0.41102934 0.00000000 0.00000000 0.00000000 0.11280948
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13 0.00000000 -1.74592054 0.13153502 0.56361726 0.00000000
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14 0.00000000 0.02173449 -0.05293029 0.03228320 0.00000000
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||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.03628005 0.00000000 0.00000000 0.00000000 0.09461868
|
||
17 0.00000000 0.02173449 -0.05293029 0.03228320 0.00000000
|
||
18 -0.02718034 0.00000000 0.00000000 0.00000000 0.05815554
|
||
19 0.00000000 -0.04313514 0.08455528 -0.04857320 0.00000000
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||
20 0.00000000 -0.16062426 0.25459077 -0.11560406 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
22 -0.25236244 0.00000000 0.00000000 0.00000000 -0.67953750
|
||
23 0.00000000 -0.16062426 0.25459077 -0.11560406 0.00000000
|
||
24 0.18906523 0.00000000 0.00000000 0.00000000 -0.41766458
|
||
25 0.00000000 0.31736103 -0.64045896 0.52039604 0.00000000
|
||
26 1.00824575 0.00000000 0.00000000 0.00000000 0.33519574
|
||
27 -0.33780677 0.00000000 0.00000000 0.00000000 0.09213565
|
||
28 0.00000000 -1.35028426 0.24850266 0.60234878 0.00000000
|
||
29 0.45090121 0.00000000 0.00000000 0.00000000 0.14990409
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.44747672 0.00000000 0.00000000 0.00000000 0.14810501
|
||
32 -0.75535889 0.00000000 0.00000000 0.00000000 0.20602157
|
||
33 0.00000000 -1.35028426 0.24850266 0.60234878 0.00000000
|
||
34 -0.33524121 0.00000000 0.00000000 0.00000000 0.09102988
|
||
35 -0.00000000 -3.02187126 0.53082982 1.34220326 0.00000000
|
||
36 0.00000000 0.24982043 -0.28965489 0.19578980 0.00000000
|
||
37 0.00000000 0.10230610 -0.08697471 0.12240558 0.00000000
|
||
38 0.00000000 -0.47465595 0.55603953 -0.68550979 0.00000000
|
||
39 0.00000000 0.35300078 0.04405731 0.15820313 0.00000000
|
||
40 -1.62045897 0.00000000 0.00000000 0.00000000 0.56217704
|
||
41 1.21401761 0.00000000 0.00000000 0.00000000 0.34553124
|
||
42 0.00000000 -0.81194484 -1.41123017 -1.61268800 0.00000000
|
||
43 6.12108768 -0.00000000 0.00000000 0.00000000 -2.13520353
|
||
44 -4.58580462 0.00000000 0.00000000 0.00000000 -1.31236154
|
||
45 0.00000000 3.10690849 5.29771678 6.13655181 0.00000000
|
||
46 -1.14382885 0.00000000 0.00000000 0.00000000 0.43869712
|
||
47 0.85693522 0.00000000 0.00000000 0.00000000 0.26963670
|
||
48 0.00000000 -0.85830339 -1.08663043 -1.12731598 0.00000000
|
||
49 0.00000000 0.00466720 -0.06060616 0.02532851 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00433222 0.00000000 0.00000000 0.00000000 -0.08048023
|
||
52 0.00000000 0.00466720 -0.06060616 0.02532851 0.00000000
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53 0.00000000 0.00000000 -0.32506644 -0.97455917 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.94356495
|
||
55 0.00678769 0.51120746 0.00000000 0.00000000 -0.32708038
|
||
56 0.59029153 -0.00783775 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.48419209 -0.16150338 0.00000000
|
||
58 -0.00678769 -0.51120746 0.00000000 0.00000000 -0.32708038
|
||
59 0.00000000 0.00000000 0.16150338 0.48419209 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.50084135
|
||
61 0.00000000 0.00000000 -0.06948308 0.02317624 0.00000000
|
||
62 0.00000000 0.00000000 -0.01036473 -0.03107378 0.00000000
|
||
63 -0.00000022 -0.00001658 0.00000000 0.00000000 -0.18117274
|
||
64 0.00000000 0.00000000 -0.03107378 0.01036473 0.00000000
|
||
65 -0.00001914 0.00000025 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.04244792 0.01415860 0.00000000
|
||
67 0.00000000 0.00000000 -0.02317624 -0.06948308 0.00000000
|
||
68 0.00000022 0.00001658 0.00000000 0.00000000 -0.18117274
|
||
69 0.00000000 0.00000000 -0.01415860 -0.04244792 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.54205386
|
||
61 62 63 64 65
|
||
1 13.91011622 -4.67158108 0.00000000 0.00000000 -1.14778276
|
||
2 -3.05701341 1.04410049 0.00000000 0.00000000 0.33488861
|
||
3 -9.31321130 3.13956010 0.00000000 0.00000000 0.65265847
|
||
4 -3.64830305 1.22652669 0.00000000 0.00000000 0.36367642
|
||
5 0.00000000 0.00000000 1.31537888 0.23904489 0.00000000
|
||
6 0.00000000 0.00000000 0.23904489 -1.31537888 0.00000000
|
||
7 0.28621682 1.09332574 0.00000000 0.00000000 0.27339320
|
||
8 0.00000000 0.00000000 -8.66511906 -1.57471923 0.00000000
|
||
9 0.00000000 0.00000000 -1.57471923 8.66511906 0.00000000
|
||
10 -1.97411245 -6.96505757 0.00000000 0.00000000 -1.57638388
|
||
11 0.00000000 0.00000000 0.64174316 0.11662451 0.00000000
|
||
12 0.00000000 0.00000000 0.11662451 -0.64174316 0.00000000
|
||
13 0.11867634 0.55523900 0.00000000 0.00000000 0.08916353
|
||
14 -0.58421055 0.21480334 0.00000000 0.00000000 0.01140656
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00054613 0.00009925 0.00000000
|
||
17 -0.58421055 0.21480334 0.00000000 0.00000000 0.01140656
|
||
18 0.00000000 0.00000000 0.00009925 -0.00054613 0.00000000
|
||
19 -0.55588936 0.11874570 0.00000000 0.00000000 0.07165552
|
||
20 0.94346865 -0.34896802 0.00000000 0.00000000 -0.03557504
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00149337 -0.00027139 0.00000000
|
||
23 0.94346865 -0.34896802 0.00000000 0.00000000 -0.03557504
|
||
24 0.00000000 0.00000000 -0.00027139 0.00149337 0.00000000
|
||
25 0.91180663 -0.28095243 0.00000000 0.00000000 -0.12180012
|
||
26 0.00000000 0.00000000 4.85631867 0.88254280 0.00000000
|
||
27 0.00000000 0.00000000 0.39468514 -2.17181174 0.00000000
|
||
28 0.50429595 1.71973429 0.00000000 0.00000000 0.39698964
|
||
29 0.00000000 0.00000000 2.17181174 0.39468514 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 2.17043928 0.39443572 0.00000000
|
||
32 0.00000000 0.00000000 0.88254280 -4.85631867 0.00000000
|
||
33 0.50429595 1.71973429 0.00000000 0.00000000 0.39698964
|
||
34 0.00000000 0.00000000 0.39443572 -2.17043928 0.00000000
|
||
35 1.11623602 3.86987494 0.00000000 0.00000000 0.84629836
|
||
36 0.15928616 3.06148861 0.00000000 0.00000000 -14.38261215
|
||
37 -0.09480373 -0.61114796 0.00000000 0.00000000 3.17985110
|
||
38 0.00539818 -2.07827139 0.00000000 0.00000000 9.59652655
|
||
39 -0.10591510 -0.80264896 0.00000000 0.00000000 3.78103377
|
||
40 0.00000000 0.00000000 0.30377383 0.05520507 0.00000000
|
||
41 0.00000000 0.00000000 0.05520507 -0.30377383 0.00000000
|
||
42 -0.26325644 -0.79265250 0.00000000 0.00000000 -0.28040229
|
||
43 0.00000000 0.00000000 -2.13538446 -0.38806518 0.00000000
|
||
44 0.00000000 0.00000000 -0.38806518 2.13538446 0.00000000
|
||
45 1.88152433 5.17015629 0.00000000 0.00000000 1.66248115
|
||
46 0.00000000 0.00000000 0.13115996 0.02383581 0.00000000
|
||
47 0.00000000 0.00000000 0.02383581 -0.13115996 0.00000000
|
||
48 -0.16866952 -0.34975178 0.00000000 0.00000000 -0.15241481
|
||
49 0.03369763 -0.14041209 0.00000000 0.00000000 0.60656460
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.02377721 -0.00432105 0.00000000
|
||
52 0.03369763 -0.14041209 0.00000000 0.00000000 0.60656460
|
||
53 0.00000000 0.00000000 -0.00432105 0.02377721 0.00000000
|
||
54 -0.06618447 -0.15751041 0.00000000 0.00000000 0.54933680
|
||
55 -0.04258048 0.20510551 0.00000000 0.00000000 -0.97398950
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.02407199 0.00437462 0.00000000
|
||
58 -0.04258048 0.20510551 0.00000000 0.00000000 -0.97398950
|
||
59 0.00000000 0.00000000 0.00437462 -0.02407199 0.00000000
|
||
60 0.06060117 0.18162920 0.00000000 0.00000000 -0.93335223
|
||
61 0.00000000 0.00000000 1.22065528 0.22183069 0.00000000
|
||
62 0.00000000 0.00000000 0.09920570 -0.54589364 0.00000000
|
||
63 -0.46126319 -1.29389361 0.00000000 0.00000000 -0.39907145
|
||
64 0.00000000 0.00000000 0.54589364 0.09920570 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.53493531 0.09721424 0.00000000
|
||
67 0.00000000 0.00000000 0.22183069 -1.22065528 0.00000000
|
||
68 -0.46126319 -1.29389361 0.00000000 0.00000000 -0.39907145
|
||
69 0.00000000 0.00000000 0.09721424 -0.53493531 0.00000000
|
||
70 -1.07787401 -2.88110126 0.00000000 0.00000000 -0.90549453
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.72846311 -55.03247309 -53.96718979
|
||
2 0.00000000 0.00000000 0.19936007 26.67666825 26.04794951
|
||
3 0.00000000 0.00000000 0.55689221 32.41660078 32.06295819
|
||
4 0.00000000 0.00000000 0.05016598 15.53040921 15.02641090
|
||
5 0.16199083 -0.36229245 0.00000000 0.00000000 0.00000000
|
||
6 0.36229245 0.16199083 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.06868385 0.09584282 -0.01693029
|
||
8 -1.01173770 2.26275109 0.00000000 0.00000000 0.00000000
|
||
9 -2.26275109 -1.01173770 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.39535493 -0.32022504 0.03297555
|
||
11 0.08755992 -0.19582774 0.00000000 0.00000000 0.00000000
|
||
12 0.19582774 0.08755992 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.62495758 0.01596560 0.04964102
|
||
14 0.00000000 0.00000000 0.00098702 -3.56235896 -3.47500279
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01063435 0.02378372 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00098702 -3.56235896 -3.47500279
|
||
18 -0.02378372 -0.01063435 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.02509026 -3.55261738 -3.51161806
|
||
20 0.00000000 0.00000000 -0.04519398 -3.31711492 -3.33670418
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01080071 -0.02415579 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.04519398 -3.31711492 -3.33670418
|
||
24 0.02415579 0.01080071 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.10174935 -3.37413635 -3.23667112
|
||
26 0.55615589 -1.24384250 0.00000000 0.00000000 0.00000000
|
||
27 0.55626328 0.24872048 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.55939924 0.06596113 -0.01543157
|
||
29 0.24872048 -0.55626328 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.25351841 -0.56699386 0.00000000 0.00000000 0.00000000
|
||
32 1.24384250 0.55615589 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.55939924 0.06596113 -0.01543157
|
||
34 0.56699386 0.25351841 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.50002566 0.13012120 -0.00213121
|
||
36 0.00000000 0.00000000 0.71635729 -53.43961352 55.54842163
|
||
37 0.00000000 0.00000000 -0.18782646 25.90716371 -26.81382233
|
||
38 0.00000000 0.00000000 -0.54918534 31.46965002 -32.99354948
|
||
39 0.00000000 0.00000000 -0.04763989 15.08695678 -15.47285421
|
||
40 -0.54752602 1.22454179 0.00000000 0.00000000 0.00000000
|
||
41 -1.22454179 -0.54752602 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.28755255 -0.09624936 -0.01416475
|
||
43 3.60518972 -8.06300584 0.00000000 0.00000000 0.00000000
|
||
44 8.06300584 3.60518972 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.85061919 0.32083093 0.02372375
|
||
46 -0.27286171 0.61025514 0.00000000 0.00000000 0.00000000
|
||
47 -0.61025514 -0.27286171 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.73288579 -0.01449649 0.05007648
|
||
49 0.00000000 0.00000000 0.00035046 -3.45957846 3.57714265
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00514072 0.01149722 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00035046 -3.45957846 3.57714265
|
||
53 -0.01149722 -0.00514072 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03696071 -3.44877828 3.61348232
|
||
55 0.00000000 0.00000000 0.03976683 -3.21832090 3.43163777
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00482567 -0.01079260 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.03976683 -3.21832090 3.43163777
|
||
59 0.01079260 0.00482567 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.10197219 -3.27822407 3.33329266
|
||
61 -2.01637441 4.50962083 0.00000000 0.00000000 0.00000000
|
||
62 -2.01676374 -0.90175005 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334
|
||
64 -0.90175005 2.01676374 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.90363119 2.02097091 0.00000000 0.00000000 0.00000000
|
||
67 -4.50962083 -2.01637441 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334
|
||
69 -2.02097091 -0.90363119 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49956365
|
||
2 0.05323268
|
||
3 0.25264470
|
||
4 0.35285605
|
||
5 0.45343940
|
||
6 0.45343940
|
||
7 0.46245645
|
||
8 0.57569654
|
||
9 0.57569654
|
||
10 0.77972206
|
||
11 1.11670368
|
||
12 1.23752285
|
||
13 1.81128463
|
||
14 1.81128463
|
||
15 1.89195657
|
||
16 1.89195657
|
||
17 1.89281210
|
||
18 1.96209220
|
||
19 1.99515260
|
||
20 2.04268630
|
||
21 2.04268630
|
||
22 2.06681269
|
||
23 2.06681269
|
||
24 2.11324720
|
||
25 2.11324720
|
||
26 2.19381821
|
||
27 2.19381821
|
||
28 2.59672567
|
||
29 3.09130133
|
||
30 3.16307287
|
||
31 4.43161791
|
||
32 4.43161791
|
||
33 4.45966739
|
||
34 4.49519869
|
||
35 4.49519869
|
||
36 4.65472776
|
||
37 6.05431605
|
||
38 6.05431605
|
||
39 6.05433581
|
||
40 6.05433581
|
||
41 6.05679526
|
||
42 6.05679526
|
||
43 6.06088832
|
||
44 6.08563802
|
||
45 6.08563802
|
||
46 6.08569389
|
||
47 6.08569389
|
||
48 6.08956064
|
||
49 6.08956064
|
||
50 6.12793514
|
||
51 8.05462856
|
||
52 8.09616652
|
||
53 8.09616652
|
||
54 8.11933657
|
||
55 8.11933657
|
||
56 8.16397491
|
||
57 8.16397491
|
||
58 8.20479485
|
||
59 8.20479485
|
||
60 8.47791727
|
||
61 9.65661116
|
||
62 9.67944199
|
||
63 9.70103372
|
||
64 9.70103372
|
||
65 9.72212751
|
||
66 9.74986610
|
||
67 9.74986610
|
||
68 9.86514766
|
||
69 22.39478410
|
||
70 22.79998413
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49956365
|
||
2 0.05323268
|
||
3 0.25264470
|
||
4 0.35285605
|
||
5 0.45343940
|
||
6 0.45343940
|
||
7 0.46245645
|
||
8 0.57569654
|
||
9 0.57569654
|
||
10 0.77972206
|
||
11 1.11670368
|
||
12 1.23752285
|
||
13 1.81128463
|
||
14 1.81128463
|
||
15 1.89195657
|
||
16 1.89195657
|
||
17 1.89281210
|
||
18 1.96209220
|
||
19 1.99515260
|
||
20 2.04268630
|
||
21 2.04268630
|
||
22 2.06681269
|
||
23 2.06681269
|
||
24 2.11324720
|
||
25 2.11324720
|
||
26 2.19381821
|
||
27 2.19381821
|
||
28 2.59672567
|
||
29 3.09130133
|
||
30 3.16307287
|
||
31 4.43161791
|
||
32 4.43161791
|
||
33 4.45966739
|
||
34 4.49519869
|
||
35 4.49519869
|
||
36 4.65472776
|
||
37 6.05431605
|
||
38 6.05431605
|
||
39 6.05433581
|
||
40 6.05433581
|
||
41 6.05679526
|
||
42 6.05679526
|
||
43 6.06088832
|
||
44 6.08563802
|
||
45 6.08563802
|
||
46 6.08569389
|
||
47 6.08569389
|
||
48 6.08956064
|
||
49 6.08956064
|
||
50 6.12793514
|
||
51 8.05462856
|
||
52 8.09616652
|
||
53 8.09616652
|
||
54 8.11933657
|
||
55 8.11933657
|
||
56 8.16397491
|
||
57 8.16397491
|
||
58 8.20479485
|
||
59 8.20479485
|
||
60 8.47791727
|
||
61 9.65661116
|
||
62 9.67944199
|
||
63 9.70103372
|
||
64 9.70103372
|
||
65 9.72212751
|
||
66 9.74986610
|
||
67 9.74986610
|
||
68 9.86514766
|
||
69 22.39478410
|
||
70 22.79998413
|
||
|
||
Total CPU time for UHF = 1.853 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.884 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 | 0.558192 | 15.189181 |
|
||
| 2 | 0.565447 | 15.386587 |
|
||
| 3 | 0.790006 | 21.497159 |
|
||
| 4 | 0.798618 | 21.731493 |
|
||
| 5 | 0.854364 | 23.248418 |
|
||
| 6 | 0.857958 | 23.346227 |
|
||
| 7 | 0.983319 | 26.757482 |
|
||
| 8 | 0.983319 | 26.757482 |
|
||
| 9 | 0.991513 | 26.980453 |
|
||
| 10 | 1.007137 | 27.405588 |
|
||
| 11 | 1.007137 | 27.405588 |
|
||
| 12 | 1.017684 | 27.692586 |
|
||
| 13 | 1.095380 | 29.806810 |
|
||
| 14 | 1.095380 | 29.806810 |
|
||
| 15 | 1.100764 | 29.953312 |
|
||
| 16 | 1.100764 | 29.953312 |
|
||
| 17 | 1.304345 | 35.493045 |
|
||
| 18 | 1.308999 | 35.619683 |
|
||
| 19 | 1.671422 | 45.481702 |
|
||
| 20 | 1.681253 | 45.749231 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.593819 -13.593819| 0.090539 0.090539| 0.959034 0.959034| -13.506989 -13.506989|
|
||
| 2| 1.448535 1.448535| -0.847574 -0.847574| 0.978353 0.978353| 0.619308 0.619308|
|
||
| 3| 6.874812 6.874812| -0.168311 -0.168311| 0.993247 0.993247| 6.707637 6.707637|
|
||
| 4| 9.601702 9.601702| -0.959598 -0.959598| 0.968106 0.968106| 8.672710 8.672710|
|
||
| 5| 12.338714 12.338714| -0.396478 -0.396478| 0.986167 0.986167| 11.947721 11.947721|
|
||
| 6| 12.338714 12.338714| -0.396478 -0.396478| 0.986167 0.986167| 11.947721 11.947721|
|
||
| 7| 12.584081 12.584081| -0.671771 -0.671771| 0.966557 0.966557| 11.934776 11.934776|
|
||
| 8| 15.665501 15.665501| -0.615586 -0.615586| 0.974964 0.974964| 15.065327 15.065327|
|
||
| 9| 15.665501 15.665501| -0.615586 -0.615586| 0.974964 0.974964| 15.065327 15.065327|
|
||
| 10| 21.217318 21.217318| -0.752767 -0.752767| 0.945043 0.945043| 20.505921 20.505921|
|
||
| 11| 30.387055 30.387055| -0.791058 -0.791058| 0.351464 0.351464| 30.109026 30.109026|
|
||
| 12| 33.674712 33.674712| -1.071699 -1.071699| 0.411325 0.411325| 33.233896 33.233896|
|
||
| 13| 49.287565 49.287565| -0.831243 -0.831243| 0.896060 0.896060| 48.542722 48.542722|
|
||
| 14| 49.287565 49.287565| -0.831243 -0.831243| 0.896060 0.896060| 48.542722 48.542722|
|
||
| 15| 51.482760 51.482760| -0.752997 -0.752997| 0.589631 0.589631| 51.038770 51.038770|
|
||
| 16| 51.482760 51.482760| -0.752997 -0.752997| 0.589631 0.589631| 51.038770 51.038770|
|
||
| 17| 51.506041 51.506041| -0.854697 -0.854697| 0.825463 0.825463| 50.800520 50.800520|
|
||
| 18| 53.391248 53.391248| -0.731066 -0.731066| 0.778247 0.778247| 52.822298 52.822298|
|
||
| 19| 54.290868 54.290868| -0.896120 -0.896120| 0.822382 0.822382| 53.553915 53.553915|
|
||
| 20| 55.584325 55.584325| -0.493541 -0.493541| 0.899921 0.899921| 55.140177 55.140177|
|
||
| 21| 55.584325 55.584325| -0.493541 -0.493541| 0.899921 0.899921| 55.140177 55.140177|
|
||
| 22| 56.240838 56.240838| -0.627223 -0.627223| 0.948765 0.948765| 55.645750 55.645750|
|
||
| 23| 56.240838 56.240838| -0.627223 -0.627223| 0.948765 0.948765| 55.645750 55.645750|
|
||
| 24| 57.504385 57.504385| -0.727915 -0.727915| 0.944003 0.944003| 56.817231 56.817231|
|
||
| 25| 57.504385 57.504385| -0.727915 -0.727915| 0.944003 0.944003| 56.817231 56.817231|
|
||
| 26| 59.696834 59.696834| -0.986345 -0.986345| 0.776541 0.776541| 58.930897 58.930897|
|
||
| 27| 59.696834 59.696834| -0.986345 -0.986345| 0.776541 0.776541| 58.930897 58.930897|
|
||
| 28| 70.660505 70.660505| -0.147202 -0.147202| 0.378060 0.378060| 70.604853 70.604853|
|
||
| 29| 84.118594 84.118594| -0.001663 -0.001663| 0.694652 0.694652| 84.117439 84.117439|
|
||
| 30| 86.071597 86.071597| -0.212673 -0.212673| 0.420219 0.420219| 85.982227 85.982227|
|
||
| 31| 120.590466 120.590466| -0.662561 -0.662561| 0.777091 0.777091| 120.075596 120.075596|
|
||
| 32| 120.590466 120.590466| -0.662561 -0.662561| 0.777091 0.777091| 120.075596 120.075596|
|
||
| 33| 121.353731 121.353731| -0.839522 -0.839522| 0.225489 0.225489| 121.164428 121.164428|
|
||
| 34| 122.320587 122.320587| -0.823584 -0.823584| 0.772291 0.772291| 121.684540 121.684540|
|
||
| 35| 122.320587 122.320587| -0.823584 -0.823584| 0.772291 0.772291| 121.684540 121.684540|
|
||
| 36| 126.661594 126.661594| -0.895923 -0.895923| 0.901621 0.901621| 125.853811 125.853811|
|
||
| 37| 164.746331 164.746331| -0.874534 -0.874534| 0.953324 0.953324| 163.912617 163.912617|
|
||
| 38| 164.746331 164.746331| -0.874534 -0.874534| 0.953324 0.953324| 163.912617 163.912617|
|
||
| 39| 164.746869 164.746869| -0.877065 -0.877065| 0.953803 0.953803| 163.910321 163.910321|
|
||
| 40| 164.746869 164.746869| -0.877065 -0.877065| 0.953803 0.953803| 163.910321 163.910321|
|
||
| 41| 164.813794 164.813794| -0.848990 -0.848990| 0.950469 0.950469| 164.006855 164.006855|
|
||
| 42| 164.813794 164.813794| -0.848990 -0.848990| 0.950469 0.950469| 164.006855 164.006855|
|
||
| 43| 164.925172 164.925172| -0.792633 -0.792633| 0.951083 0.951083| 164.171312 164.171312|
|
||
| 44| 165.598645 165.598645| -0.912650 -0.912650| 0.951274 0.951274| 164.730466 164.730466|
|
||
| 45| 165.598645 165.598645| -0.912650 -0.912650| 0.951274 0.951274| 164.730466 164.730466|
|
||
| 46| 165.600166 165.600166| -0.914867 -0.914867| 0.951747 0.951747| 164.729443 164.729443|
|
||
| 47| 165.600166 165.600166| -0.914867 -0.914867| 0.951747 0.951747| 164.729443 164.729443|
|
||
| 48| 165.705385 165.705385| -0.894158 -0.894158| 0.897214 0.897214| 164.903134 164.903134|
|
||
| 49| 165.705385 165.705385| -0.894158 -0.894158| 0.897214 0.897214| 164.903134 164.903134|
|
||
| 50| 166.749609 166.749609| -0.930217 -0.930217| 0.939637 0.939637| 165.875542 165.875542|
|
||
| 51| 219.177607 219.177607| -1.807821 -1.807821| 0.882293 0.882293| 217.582579 217.582579|
|
||
| 52| 220.307913 220.307913| -2.158157 -2.158157| 0.770359 0.770359| 218.645357 218.645357|
|
||
| 53| 220.307913 220.307913| -2.158157 -2.158157| 0.770359 0.770359| 218.645357 218.645357|
|
||
| 54| 220.938402 220.938402| -2.313335 -2.313335| 0.865836 0.865836| 218.935432 218.935432|
|
||
| 55| 220.938402 220.938402| -2.313335 -2.313335| 0.865836 0.865836| 218.935432 218.935432|
|
||
| 56| 222.153073 222.153073| -2.410787 -2.410787| 0.858944 0.858944| 220.082342 220.082342|
|
||
| 57| 222.153073 222.153073| -2.410787 -2.410787| 0.858944 0.858944| 220.082342 220.082342|
|
||
| 58| 223.263840 223.263840| -2.515980 -2.515980| 0.831728 0.831728| 221.171230 221.171230|
|
||
| 59| 223.263840 223.263840| -2.515980 -2.515980| 0.831728 0.831728| 221.171230 221.171230|
|
||
| 60| 230.695880 230.695880| -1.739256 -1.739256| 0.062809 0.062809| 230.586639 230.586639|
|
||
| 61| 262.769774 262.769774| -2.685190 -2.685190| 0.725463 0.725463| 260.821767 260.821767|
|
||
| 62| 263.391033 263.391033| -1.859663 -1.859663| 0.889728 0.889728| 261.736438 261.736438|
|
||
| 63| 263.978573 263.978573| -1.818111 -1.818111| 0.899934 0.899934| 262.342394 262.342394|
|
||
| 64| 263.978573 263.978573| -1.818111 -1.818111| 0.899934 0.899934| 262.342394 262.342394|
|
||
| 65| 264.552564 264.552564| -3.128266 -3.128266| 0.575811 0.575811| 262.751274 262.751274|
|
||
| 66| 265.307370 265.307370| -1.913856 -1.913856| 0.842924 0.842924| 263.694135 263.694135|
|
||
| 67| 265.307370 265.307370| -1.913856 -1.913856| 0.842924 0.842924| 263.694135 263.694135|
|
||
| 68| 268.444341 268.444341| -2.089265 -2.089265| 0.890539 0.890539| 266.583769 266.583769|
|
||
| 69| 609.393115 609.393115| -0.923872 -0.923872| 0.969951 0.969951| 608.497004 608.497004|
|
||
| 70| 620.419169 620.419169| -1.686544 -1.686544| 0.865532 0.865532| 618.959412 618.959412|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.506989 eV
|
||
UG0W0 LUMO energy: 0.619308 eV
|
||
UG0W0 HOMO-LUMO gap : 14.126297 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.030375 au
|
||
RPA@UG0W0 correlation energy: -0.029163 au
|
||
GM@UG0W0 total energy : -1.056728 au
|
||
GM@UG0W0 correlation energy: -0.055516 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.301805 | 8.212545 |
|
||
| 2 | 0.310724 | 8.455231 |
|
||
| 3 | 0.475032 | 12.926280 |
|
||
| 4 | 0.487064 | 13.253693 |
|
||
| 5 | 0.586231 | 15.952158 |
|
||
| 6 | 0.586231 | 15.952158 |
|
||
| 7 | 0.608115 | 16.547662 |
|
||
| 8 | 0.610964 | 16.625182 |
|
||
| 9 | 0.610964 | 16.625182 |
|
||
| 10 | 0.618703 | 16.835760 |
|
||
| 11 | 0.628027 | 17.089483 |
|
||
| 12 | 0.643576 | 17.512588 |
|
||
| 13 | 0.818629 | 22.276036 |
|
||
| 14 | 0.818629 | 22.276036 |
|
||
| 15 | 0.823402 | 22.405910 |
|
||
| 16 | 0.823402 | 22.405910 |
|
||
| 17 | 0.976402 | 26.569241 |
|
||
| 18 | 0.984324 | 26.784817 |
|
||
| 19 | 1.251672 | 34.059719 |
|
||
| 20 | 1.255637 | 34.167628 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.880891 0.775970 0.160742
|
||
3 0.000000 -0.000000 0.508225 0.258292 0.081798
|
||
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 -0.794330 0.630960 0.255798
|
||
8 1.337031 -0.011111 0.000000 1.787774 0.728177
|
||
9 0.011111 1.337031 -0.000000 1.787774 0.728177
|
||
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
11 0.000000 -0.000000 -0.502018 0.252022 0.105518
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.057580 -0.080160 0.000000 0.009741 0.005316
|
||
14 -0.080160 -0.057580 -0.000000 0.009741 0.005316
|
||
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 0.258815 0.066985 0.043957
|
||
19 -0.000000 0.000000 -0.022404 0.000502 0.000419
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.212545 eV f = 0.0000 <S**2> = 0.2051
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698328
|
||
1B -> 2B = 0.698328
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.455231 eV f = 0.1607 <S**2> = 0.1805
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697606
|
||
1B -> 2B = 0.697606
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.926280 eV f = 0.0818 <S**2> = 1.0439
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.695353
|
||
1B -> 3B = -0.695353
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.253693 eV f = 0.0000 <S**2> = 1.0012
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.703135
|
||
1B -> 3B = -0.703135
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.952158 eV f = 0.0000 <S**2> = 1.0888
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.682571
|
||
1A -> 8A = 0.163429
|
||
1B -> 6B = -0.683264
|
||
1B -> 8B = -0.109004
|
||
1B -> 9B = 0.143688
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.952158 eV f = 0.0000 <S**2> = 1.0888
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.682571
|
||
1A -> 9A = 0.163429
|
||
1B -> 5B = 0.683264
|
||
1B -> 8B = 0.143688
|
||
1B -> 9B = 0.109004
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.547662 eV f = 0.2558 <S**2> = 1.0856
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.106638
|
||
1A -> 3A = -0.117826
|
||
1A -> 4A = -0.386148
|
||
1A -> 7A = 0.562985
|
||
1B -> 2B = 0.106638
|
||
1B -> 3B = -0.117826
|
||
1B -> 4B = 0.386148
|
||
1B -> 7B = -0.562985
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.625182 eV f = 0.7282 <S**2> = 0.9270
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.667779
|
||
1A -> 8A = 0.183265
|
||
1A -> 9A = -0.107011
|
||
1B -> 6B = 0.670884
|
||
1B -> 8B = 0.143223
|
||
1B -> 9B = -0.156603
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.625182 eV f = 0.7282 <S**2> = 0.9270
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.667779
|
||
1A -> 8A = 0.107011
|
||
1A -> 9A = 0.183265
|
||
1B -> 5B = -0.670884
|
||
1B -> 8B = -0.156603
|
||
1B -> 9B = -0.143223
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.835760 eV f = 0.0000 <S**2> = 0.9252
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.683296
|
||
1A -> 7A = 0.155033
|
||
1B -> 4B = -0.683296
|
||
1B -> 7B = 0.155033
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.089483 eV f = 0.1055 <S**2> = 0.8654
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.584910
|
||
1A -> 7A = 0.386238
|
||
1B -> 4B = -0.584910
|
||
1B -> 7B = -0.386238
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.512588 eV f = 0.0000 <S**2> = 0.7893
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.158318
|
||
1A -> 7A = 0.673532
|
||
1A -> 10A = 0.129060
|
||
1B -> 4B = 0.158318
|
||
1B -> 7B = 0.673532
|
||
1B -> 10B = -0.129060
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.276036 eV f = 0.0053 <S**2> = 1.0723
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.100867
|
||
1A -> 6A = 0.187314
|
||
1A -> 9A = -0.670476
|
||
1B -> 5B = -0.183212
|
||
1B -> 6B = -0.108139
|
||
1B -> 8B = 0.669986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.276036 eV f = 0.0053 <S**2> = 1.0723
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.187314
|
||
1A -> 6A = 0.100867
|
||
1A -> 8A = -0.670476
|
||
1B -> 5B = -0.108139
|
||
1B -> 6B = 0.183212
|
||
1B -> 9B = 0.669986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.405910 eV f = 0.0000 <S**2> = 0.9117
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.156462
|
||
1A -> 9A = -0.677348
|
||
1B -> 5B = 0.152793
|
||
1B -> 8B = -0.681215
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.405910 eV f = 0.0000 <S**2> = 0.9117
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.156462
|
||
1A -> 8A = 0.677348
|
||
1B -> 6B = 0.152793
|
||
1B -> 9B = 0.681215
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.569241 eV f = 0.0000 <S**2> = 1.1545
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.124437
|
||
1A -> 10A = 0.691097
|
||
1B -> 7B = -0.124437
|
||
1B -> 10B = -0.691097
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.784817 eV f = 0.0440 <S**2> = 0.8421
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.123218
|
||
1A -> 10A = -0.691927
|
||
1B -> 7B = -0.123218
|
||
1B -> 10B = -0.691927
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.059719 eV f = 0.0004 <S**2> = 1.0596
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.690056
|
||
1A -> 12A = -0.136887
|
||
1B -> 11B = 0.690056
|
||
1B -> 12B = 0.136887
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.167628 eV f = 0.0000 <S**2> = 0.9541
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.684232
|
||
1A -> 12A = 0.164680
|
||
1B -> 11B = 0.684232
|
||
1B -> 12B = 0.164680
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.115218
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0012120060
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.518 seconds
|
||
|
||
Total CPU time for QuAcK = 19.452 seconds
|
||
|