2736 lines
198 KiB
Plaintext
2736 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.623619 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.1180481070
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------------------
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Nuclear repulsion energy = 0.3207134610
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.205 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 | -0.9487948801 | -0.5285811262 | 1.000000 |
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| 2 | -0.9816463451 | -0.4814377331 | 0.022760 |
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| 3 | -0.9861074984 | -0.4766963867 | 0.020400 |
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||
| 4 | -0.9901803707 | -0.4842280751 | 0.023179 |
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||
| 5 | -0.9951317463 | -0.4973134217 | 0.024786 |
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||
| 6 | -1.0004403713 | -0.5136050399 | 0.024427 |
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||
| 7 | -1.0052454055 | -0.5309477711 | 0.021985 |
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||
| 8 | -1.0088931462 | -0.5471619084 | 0.018131 |
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||
| 9 | -1.0112494523 | -0.5607472988 | 0.013881 |
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||
| 10 | -1.0125813069 | -0.5711996697 | 0.010036 |
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||
| 11 | -1.0132613647 | -0.5787615956 | 0.006964 |
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||
| 12 | -1.0135842133 | -0.5840064504 | 0.004698 |
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||
| 13 | -1.0137299877 | -0.5875436080 | 0.003112 |
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||
| 14 | -1.0137936337 | -0.5898857031 | 0.002036 |
|
||
| 15 | -1.0138208134 | -0.5914181333 | 0.001322 |
|
||
| 16 | -1.0138322539 | -0.5924131096 | 0.000854 |
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||
| 17 | -1.0138370245 | -0.5930559289 | 0.000550 |
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||
| 18 | -1.0138390019 | -0.5934699071 | 0.000353 |
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||
| 19 | -1.0138398183 | -0.5937359639 | 0.000227 |
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||
| 20 | -1.0138401545 | -0.5939067289 | 0.000145 |
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||
| 21 | -1.0138402928 | -0.5940162394 | 0.000093 |
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||
| 22 | -1.0138403496 | -0.5940864297 | 0.000060 |
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||
| 23 | -1.0138403729 | -0.5941314023 | 0.000038 |
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||
| 24 | -1.0138403825 | -0.5941602109 | 0.000025 |
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||
| 25 | -1.0138403864 | -0.5941786625 | 0.000016 |
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||
| 26 | -1.0138403880 | -0.5941904795 | 0.000010 |
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||
| 27 | -1.0138403887 | -0.5941980470 | 0.000006 |
|
||
| 28 | -1.0138403889 | -0.5942028930 | 0.000004 |
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||
| 29 | -1.0138403890 | -0.5942059962 | 0.000003 |
|
||
| 30 | -1.0138403891 | -0.5942079833 | 0.000002 |
|
||
| 31 | -1.0138403891 | -0.5942092557 | 0.000001 |
|
||
| 32 | -1.0138403891 | -0.5942100705 | 0.000001 |
|
||
| 33 | -1.0138403891 | -0.5942105922 | 0.000000 |
|
||
| 34 | -1.0138403891 | -0.5942109263 | 0.000000 |
|
||
| 35 | -1.0138403891 | -0.5942111402 | 0.000000 |
|
||
| 36 | -1.0138403891 | -0.5942112772 | 0.000000 |
|
||
| 37 | -1.0138403891 | -0.5942113649 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.6772059779 au
|
||
One-electron a energy: -0.8386029890 au
|
||
One-electron b energy: -0.8386029890 au
|
||
Kinetic energy: 0.9362839008 au
|
||
Kinetic a energy: 0.4681419504 au
|
||
Kinetic b energy: 0.4681419504 au
|
||
Potential energy: -2.6134898787 au
|
||
Potential a energy: -1.3067449393 au
|
||
Potential b energy: -1.3067449393 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3426521278 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.3426521278 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9368634926 au
|
||
Hartree aa energy: 0.2971056824 au
|
||
Hartree ab energy: 0.3426521278 au
|
||
Hartree bb energy: 0.2971056824 au
|
||
Exchange energy: -0.5942113649 au
|
||
Exchange a energy: -0.2971056824 au
|
||
Exchange b energy: -0.2971056824 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3345538501 au
|
||
Nuclear repulsion: 0.3207134610 au
|
||
UHF energy: -1.0138403891 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.495510 eV
|
||
UHF LUMO a energy: 1.765710 eV
|
||
UHF HOMOa-LUMOa gap: 15.261220 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.495510 eV
|
||
UHF LUMO b energy: 1.765710 eV
|
||
UHF HOMOb-LUMOb gap : 15.261220 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.978684
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.728797
|
||
-------------------------------------------------
|
||
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 0.96845693 -0.28595029 -0.09423841 -0.12843975 0.00000000
|
||
2 -0.00836573 -0.01436429 -0.24709492 0.09225234 0.00000000
|
||
3 -0.00954415 0.09415900 2.48149782 -0.87150363 0.00000000
|
||
4 0.00023687 -0.52013637 -2.10455034 1.32947166 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.17885007
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.51485928
|
||
7 0.00112456 -0.01205562 0.02270412 0.15227729 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.64396139
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.85378453
|
||
10 -0.00256117 0.05899609 -0.07908190 -0.54820435 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.35909433
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 1.03373202
|
||
13 0.00793625 0.01793625 0.05366791 0.29121120 0.00000000
|
||
14 0.00078322 -0.00079852 -0.02210578 0.00516140 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051883
|
||
17 0.00078322 -0.00079852 -0.02210578 0.00516140 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00149356
|
||
19 0.00072960 -0.00147304 -0.02188178 0.00839401 0.00000000
|
||
20 0.00044446 -0.01363735 -0.25930626 0.08767215 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00315008
|
||
23 0.00044446 -0.01363735 -0.25930626 0.08767215 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00906821
|
||
25 0.00226012 -0.00464513 -0.26849803 0.06496954 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.26065746
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.33557112
|
||
28 0.00052701 -0.00930976 0.01157759 0.09852495 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.11656956
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.11565222
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.75035984
|
||
33 0.00052701 -0.00930976 0.01157759 0.09852495 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.33293036
|
||
35 0.00166309 -0.01950152 0.03249578 0.21849271 0.00000000
|
||
36 0.18539668 0.73729390 -0.06884274 0.08620034 0.00000000
|
||
37 -0.01473062 0.02768972 -0.08641907 -0.35200289 0.00000000
|
||
38 -0.04302718 -0.75720545 0.79490691 2.79426047 0.00000000
|
||
39 -0.02910476 1.09418503 -0.00953971 -2.32473932 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.13806106
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.39743913
|
||
42 -0.00218596 -0.02074663 -0.09993008 0.04015351 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.50052737
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.44087814
|
||
45 0.00049365 0.07963024 0.36730798 -0.14551561 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.25530959
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.73496481
|
||
48 -0.01327989 -0.03034712 -0.16334190 0.07064531 0.00000000
|
||
49 0.00055091 0.00813520 -0.00849349 -0.02195913 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00048903
|
||
52 0.00055091 0.00813520 -0.00849349 -0.02195913 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00140779
|
||
54 0.00077095 0.00836480 -0.00601766 -0.02348563 0.00000000
|
||
55 0.00053149 0.07669498 -0.08470093 -0.29777275 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00327588
|
||
58 0.00053149 0.07669498 -0.08470093 -0.29777275 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00943034
|
||
60 0.00351615 0.07522757 -0.10798362 -0.29541427 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.20213843
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.26023356
|
||
63 -0.00053755 -0.01456127 -0.06378179 0.02914378 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.09039905
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.08916305
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.58189994
|
||
68 -0.00053755 -0.01456127 -0.06378179 0.02914378 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.25667547
|
||
70 -0.00221922 -0.03108954 -0.14474226 0.05688075 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.08220221 0.00000000 0.00000000 -0.58471085
|
||
2 0.00000000 -0.07721164 0.00000000 0.00000000 0.00637790
|
||
3 0.00000000 0.77702752 0.00000000 0.00000000 0.19231950
|
||
4 0.00000000 -0.32792202 0.00000000 0.00000000 -0.98226748
|
||
5 0.51485928 0.00000000 0.49234616 -0.01617665 0.00000000
|
||
6 0.17885007 0.00000000 0.01617665 0.49234616 0.00000000
|
||
7 0.00000000 -0.50328721 0.00000000 0.00000000 -0.70777721
|
||
8 -1.85378453 0.00000000 -1.78647588 0.05869691 0.00000000
|
||
9 -0.64396139 0.00000000 -0.05869691 -1.78647588 0.00000000
|
||
10 0.00000000 1.82482664 0.00000000 0.00000000 2.59848168
|
||
11 1.03373202 0.00000000 1.10890712 -0.03643454 0.00000000
|
||
12 0.35909433 0.00000000 0.03643454 1.10890712 0.00000000
|
||
13 0.00000000 -1.06535609 0.00000000 0.00000000 -2.15609561
|
||
14 0.00000000 -0.00403115 0.00000000 0.00000000 -0.01380198
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00149356 0.00000000 0.00095687 -0.00003144 0.00000000
|
||
17 0.00000000 -0.00403115 0.00000000 0.00000000 -0.01380198
|
||
18 0.00051883 0.00000000 0.00003144 0.00095687 0.00000000
|
||
19 0.00000000 -0.00546335 0.00000000 0.00000000 -0.00666615
|
||
20 0.00000000 -0.08294510 0.00000000 0.00000000 -0.04843489
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00906821 0.00000000 -0.00497370 0.00016342 0.00000000
|
||
23 0.00000000 -0.08294510 0.00000000 0.00000000 -0.04843489
|
||
24 -0.00315008 0.00000000 -0.00016342 -0.00497370 0.00000000
|
||
25 0.00000000 -0.04979331 0.00000000 0.00000000 -0.11689357
|
||
26 0.75035984 0.00000000 0.71120045 -0.02336739 0.00000000
|
||
27 0.11656956 0.00000000 0.01045021 0.31805851 0.00000000
|
||
28 0.00000000 -0.32084785 0.00000000 0.00000000 -0.45245045
|
||
29 0.33557112 0.00000000 0.31805851 -0.01045021 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.33293036 0.00000000 0.32288148 -0.01060868 0.00000000
|
||
32 0.26065746 0.00000000 0.02336739 0.71120045 0.00000000
|
||
33 0.00000000 -0.32084785 0.00000000 0.00000000 -0.45245045
|
||
34 0.11565222 0.00000000 0.01060868 0.32288148 0.00000000
|
||
35 0.00000000 -0.73494661 0.00000000 0.00000000 -1.01180801
|
||
36 0.00000000 -0.00477645 0.00000000 0.00000000 0.37824643
|
||
37 0.00000000 -0.13201893 0.00000000 0.00000000 -0.11902922
|
||
38 0.00000000 1.08426435 0.00000000 0.00000000 0.32635235
|
||
39 0.00000000 -0.39905354 0.00000000 0.00000000 0.92507641
|
||
40 0.39743913 0.00000000 -0.67091366 0.02204371 0.00000000
|
||
41 0.13806106 0.00000000 -0.02204371 -0.67091366 0.00000000
|
||
42 0.00000000 0.46702822 0.00000000 0.00000000 -0.80609498
|
||
43 -1.44087814 0.00000000 2.44858043 -0.08045119 0.00000000
|
||
44 -0.50052737 0.00000000 0.08045119 2.44858043 0.00000000
|
||
45 0.00000000 -1.70566793 0.00000000 0.00000000 2.97195337
|
||
46 0.73496481 0.00000000 -1.40388854 0.04612652 0.00000000
|
||
47 0.25530959 0.00000000 -0.04612652 -1.40388854 0.00000000
|
||
48 0.00000000 0.88557339 0.00000000 0.00000000 -2.29725567
|
||
49 0.00000000 -0.00497128 0.00000000 0.00000000 0.00931461
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00140779 0.00000000 0.00078119 -0.00002567 0.00000000
|
||
52 0.00000000 -0.00497128 0.00000000 0.00000000 0.00931461
|
||
53 -0.00048903 0.00000000 0.00002567 0.00078119 0.00000000
|
||
54 0.00000000 -0.00747634 0.00000000 0.00000000 0.00230745
|
||
55 0.00000000 -0.11467860 0.00000000 0.00000000 -0.02369886
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00943034 0.00000000 -0.00291844 0.00009589 0.00000000
|
||
58 0.00000000 -0.11467860 0.00000000 0.00000000 -0.02369886
|
||
59 0.00327588 0.00000000 -0.00009589 -0.00291844 0.00000000
|
||
60 0.00000000 -0.07548666 0.00000000 0.00000000 0.03998901
|
||
61 0.58189994 0.00000000 -0.97363156 0.03198989 0.00000000
|
||
62 0.09039905 0.00000000 -0.01430631 -0.43542127 0.00000000
|
||
63 0.00000000 0.29869463 0.00000000 0.00000000 -0.51568416
|
||
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|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.75426621 0.58931606 0.12013751 -0.00677022 0.20775649
|
||
49 0.05441214 -0.08778268 0.28201243 3.52144073 3.61015494
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.05441214 -0.08778268 0.28201243 3.52144073 3.61015494
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.04572149 -0.23109273 0.92868464 3.47102514 3.56313405
|
||
55 0.04208245 0.13847152 -0.36687690 3.28111023 3.42225621
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.04208245 0.13847152 -0.36687690 3.28111023 3.42225621
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.11297404 0.03880766 -1.47002968 3.21153583 3.74991817
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.84331057 1.65738462 -1.10492329 0.09033808 0.42135603
|
||
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 -1.84331057 1.65738462 -1.10492329 0.09033808 0.42135603
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -3.89390443 3.81542237 -1.55707541 0.25556829 0.66041110
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.18539668 0.73729390 -0.06884274 0.08620034 0.00000000
|
||
2 -0.01473062 0.02768972 -0.08641907 -0.35200289 0.00000000
|
||
3 -0.04302718 -0.75720545 0.79490691 2.79426047 0.00000000
|
||
4 -0.02910476 1.09418503 -0.00953971 -2.32473932 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.39232786
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.15197883
|
||
7 0.00218596 0.02074663 0.09993008 -0.04015351 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.42234773
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.55098494
|
||
10 -0.00049365 -0.07963024 -0.36730798 0.14551561 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.72551279
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.28104704
|
||
13 0.01327989 0.03034712 0.16334190 -0.07064531 0.00000000
|
||
14 0.00055091 0.00813520 -0.00849349 -0.02195913 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00138969
|
||
17 0.00055091 0.00813520 -0.00849349 -0.02195913 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00053833
|
||
19 0.00077095 0.00836480 -0.00601766 -0.02348563 0.00000000
|
||
20 0.00053149 0.07669498 -0.08470093 -0.29777275 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00930906
|
||
23 0.00053149 0.07669498 -0.08470093 -0.29777275 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00360612
|
||
25 0.00351615 0.07522757 -0.10798362 -0.29541427 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.57441641
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.09951208
|
||
28 0.00053755 0.01456127 0.06378179 -0.02914378 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.25688683
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.25337449
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.22251576
|
||
33 0.00053755 0.01456127 0.06378179 -0.02914378 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.09815148
|
||
35 0.00221922 0.03108954 0.14474226 -0.05688075 0.00000000
|
||
36 0.96845693 -0.28595029 -0.09423841 -0.12843975 0.00000000
|
||
37 -0.00836573 -0.01436429 -0.24709492 0.09225234 0.00000000
|
||
38 -0.00954415 0.09415900 2.48149782 -0.87150363 0.00000000
|
||
39 0.00023687 -0.52013637 -2.10455034 1.32947166 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.50823794
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.19687974
|
||
42 -0.00112456 0.01205562 -0.02270412 -0.15227729 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.82994393
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.70887837
|
||
45 0.00256117 -0.05899609 0.07908190 0.54820435 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.02043771
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.39529420
|
||
48 -0.00793625 -0.01793625 -0.05366791 -0.29121120 0.00000000
|
||
49 0.00078322 -0.00079852 -0.02210578 0.00516140 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00147435
|
||
52 0.00078322 -0.00079852 -0.02210578 0.00516140 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00057113
|
||
54 0.00072960 -0.00147304 -0.02188178 0.00839401 0.00000000
|
||
55 0.00044446 -0.01363735 -0.25930626 0.08767215 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00895159
|
||
58 0.00044446 -0.01363735 -0.25930626 0.08767215 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00346764
|
||
60 0.00226012 -0.00464513 -0.26849803 0.06496954 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.74070984
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.12832080
|
||
63 -0.00052701 0.00930976 -0.01157759 -0.09852495 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.33125551
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.32864871
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.28693403
|
||
68 -0.00052701 0.00930976 -0.01157759 -0.09852495 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.12731098
|
||
70 -0.00166309 0.01950152 -0.03249578 -0.21849271 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.00477645 0.00000000 0.00000000 -0.37824643
|
||
2 0.00000000 -0.13201893 0.00000000 0.00000000 0.11902922
|
||
3 0.00000000 1.08426435 0.00000000 0.00000000 -0.32635235
|
||
4 0.00000000 -0.39905354 0.00000000 0.00000000 -0.92507641
|
||
5 0.15197883 0.00000000 -0.66687413 0.07674608 0.00000000
|
||
6 0.39232786 0.00000000 0.07674608 0.66687413 0.00000000
|
||
7 0.00000000 -0.46702822 0.00000000 0.00000000 -0.80609498
|
||
8 -0.55098494 0.00000000 2.43383768 -0.28009408 0.00000000
|
||
9 -1.42234773 0.00000000 -0.28009408 -2.43383768 0.00000000
|
||
10 0.00000000 1.70566793 0.00000000 0.00000000 2.97195337
|
||
11 0.28104704 0.00000000 -1.39543581 0.16059136 0.00000000
|
||
12 0.72551279 0.00000000 0.16059136 1.39543581 0.00000000
|
||
13 0.00000000 -0.88557339 0.00000000 0.00000000 -2.29725567
|
||
14 0.00000000 -0.00497128 0.00000000 0.00000000 -0.00931461
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00053833 0.00000000 -0.00077649 0.00008936 0.00000000
|
||
17 0.00000000 -0.00497128 0.00000000 0.00000000 -0.00931461
|
||
18 0.00138969 0.00000000 0.00008936 0.00077649 0.00000000
|
||
19 0.00000000 -0.00747634 0.00000000 0.00000000 -0.00230745
|
||
20 0.00000000 -0.11467860 0.00000000 0.00000000 0.02369886
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00360612 0.00000000 0.00290087 -0.00033384 0.00000000
|
||
23 0.00000000 -0.11467860 0.00000000 0.00000000 0.02369886
|
||
24 -0.00930906 0.00000000 -0.00033384 -0.00290087 0.00000000
|
||
25 0.00000000 -0.07548666 0.00000000 0.00000000 -0.03998901
|
||
26 0.22251576 0.00000000 -0.96776938 0.11137410 0.00000000
|
||
27 0.25688683 0.00000000 0.04980801 0.43279963 0.00000000
|
||
28 0.00000000 -0.29869463 0.00000000 0.00000000 -0.51568416
|
||
29 0.09951208 0.00000000 -0.43279963 0.04980801 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.09815148 0.00000000 -0.43672971 0.05026030 0.00000000
|
||
32 0.57441641 0.00000000 0.11137410 0.96776938 0.00000000
|
||
33 0.00000000 -0.29869463 0.00000000 0.00000000 -0.51568416
|
||
34 0.25337449 0.00000000 0.05026030 0.43672971 0.00000000
|
||
35 0.00000000 -0.68468199 0.00000000 0.00000000 -1.15601653
|
||
36 0.00000000 -0.08220221 0.00000000 0.00000000 0.58471085
|
||
37 0.00000000 -0.07721164 0.00000000 0.00000000 -0.00637790
|
||
38 0.00000000 0.77702752 0.00000000 0.00000000 -0.19231950
|
||
39 0.00000000 -0.32792202 0.00000000 0.00000000 0.98226748
|
||
40 0.19687974 0.00000000 0.48938178 -0.05631967 0.00000000
|
||
41 0.50823794 0.00000000 -0.05631967 -0.48938178 0.00000000
|
||
42 0.00000000 0.50328721 0.00000000 0.00000000 -0.70777721
|
||
43 -0.70887837 0.00000000 -1.77571961 0.20435568 0.00000000
|
||
44 -1.82994393 0.00000000 0.20435568 1.77571961 0.00000000
|
||
45 0.00000000 -1.82482664 0.00000000 0.00000000 2.59848168
|
||
46 0.39529420 0.00000000 1.10223046 -0.12684832 0.00000000
|
||
47 1.02043771 0.00000000 -0.12684832 -1.10223046 0.00000000
|
||
48 0.00000000 1.06535609 0.00000000 0.00000000 -2.15609561
|
||
49 0.00000000 -0.00403115 0.00000000 0.00000000 0.01380198
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00057113 0.00000000 -0.00095111 0.00010946 0.00000000
|
||
52 0.00000000 -0.00403115 0.00000000 0.00000000 0.01380198
|
||
53 -0.00147435 0.00000000 0.00010946 0.00095111 0.00000000
|
||
54 0.00000000 -0.00546335 0.00000000 0.00000000 0.00666615
|
||
55 0.00000000 -0.08294510 0.00000000 0.00000000 0.04843489
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00346764 0.00000000 0.00494376 -0.00056894 0.00000000
|
||
58 0.00000000 -0.08294510 0.00000000 0.00000000 0.04843489
|
||
59 0.00895159 0.00000000 -0.00056894 -0.00494376 0.00000000
|
||
60 0.00000000 -0.04979331 0.00000000 0.00000000 0.11689357
|
||
61 0.28693403 0.00000000 0.70691836 -0.08135450 0.00000000
|
||
62 0.33125551 0.00000000 -0.03638284 -0.31614350 0.00000000
|
||
63 0.00000000 0.32084785 0.00000000 0.00000000 -0.45245045
|
||
64 0.12832080 0.00000000 0.31614350 -0.03638284 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.12731098 0.00000000 0.32093743 -0.03693454 0.00000000
|
||
67 0.74070984 0.00000000 -0.08135450 -0.70691836 0.00000000
|
||
68 0.00000000 0.32084785 0.00000000 0.00000000 -0.45245045
|
||
69 0.32864871 0.00000000 -0.03693454 -0.32093743 0.00000000
|
||
70 0.00000000 0.73494661 0.00000000 0.00000000 -1.01180801
|
||
11 12 13 14 15
|
||
1 -0.85463265 -2.76646328 -0.19379192 0.00000000 0.00000000
|
||
2 -0.21194795 -1.49369655 -0.06678171 0.00000000 0.00000000
|
||
3 1.16806641 7.22179122 0.28430753 0.00000000 0.00000000
|
||
4 0.01965844 -0.69864915 0.05164603 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.10560117 -0.10419389
|
||
6 0.00000000 0.00000000 0.00000000 0.10419389 1.10560117
|
||
7 -0.05512236 0.20198926 -1.29016216 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -4.15162382 0.39125666
|
||
9 0.00000000 0.00000000 0.00000000 -0.39125666 -4.15162382
|
||
10 0.20742113 -0.77940274 4.92959265 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.73032939 -0.06882758
|
||
12 0.00000000 0.00000000 0.00000000 0.06882758 0.73032939
|
||
13 -0.56945885 0.77668532 -0.97210482 0.00000000 0.00000000
|
||
14 -0.02251516 -0.05429740 0.01336321 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.04773591 -0.00449872
|
||
17 -0.02251516 -0.05429740 0.01336321 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00449872 0.04773591
|
||
19 -0.00913393 -0.06185606 -0.00995662 0.00000000 0.00000000
|
||
20 -0.19209773 -1.04241925 -0.08788076 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.34735568 0.03273544
|
||
23 -0.19209773 -1.04241925 -0.08788076 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.03273544 -0.34735568
|
||
25 -0.33991017 -1.00228904 0.22834533 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.64307708 -0.15484660
|
||
27 0.00000000 0.00000000 0.00000000 0.06924951 0.73480641
|
||
28 -0.03410073 0.12053557 -0.83555421 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.73480641 -0.06924951
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.71295816 -0.06719049
|
||
32 0.00000000 0.00000000 0.00000000 0.15484660 1.64307708
|
||
33 -0.03410073 0.12053557 -0.83555421 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.06719049 0.71295816
|
||
35 -0.08617209 0.29222331 -1.91613209 0.00000000 0.00000000
|
||
36 -2.69267120 0.68647589 -0.15540312 0.00000000 0.00000000
|
||
37 -1.41902602 0.57209044 -0.02964106 0.00000000 0.00000000
|
||
38 6.89470245 -2.63670884 0.15492929 0.00000000 0.00000000
|
||
39 -0.62873883 0.41376809 -0.01106634 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.64591596 -0.15511414
|
||
41 0.00000000 0.00000000 0.00000000 0.15511414 1.64591596
|
||
42 -0.20073485 0.07559760 1.41810231 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.22878890 0.58701251
|
||
44 0.00000000 0.00000000 0.00000000 -0.58701251 -6.22878890
|
||
45 0.76526886 -0.29549447 -5.44443822 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 1.19584059 -0.11269821
|
||
47 0.00000000 0.00000000 0.00000000 0.11269821 1.19584059
|
||
48 -0.57202862 0.73098247 1.17777611 0.00000000 0.00000000
|
||
49 -0.05498782 0.00772003 0.01292676 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.04988898 0.00470163
|
||
52 -0.05498782 0.00772003 0.01292676 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00470163 -0.04988898
|
||
54 -0.05550928 0.02289879 -0.00885692 0.00000000 0.00000000
|
||
55 -0.96755590 0.35345794 -0.06742081 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.36557758 -0.03445270
|
||
58 -0.96755590 0.35345794 -0.06742081 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.03445270 0.36557758
|
||
60 -1.00263892 0.20242454 0.24113229 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.43827458 -0.22978748
|
||
62 0.00000000 0.00000000 0.00000000 0.10276408 1.09042954
|
||
63 -0.12152918 0.04252282 0.91895635 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.09042954 -0.10276408
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.07359400 -0.10117747
|
||
67 0.00000000 0.00000000 0.00000000 0.22978748 2.43827458
|
||
68 -0.12152918 0.04252282 0.91895635 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.10117747 1.07359400
|
||
70 -0.28568661 0.11512199 2.10392302 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.44376460 -0.05813641 0.07847166 -1.97097843 0.00000000
|
||
6 -0.05813641 -0.44376460 1.97097843 0.07847166 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -1.68177763 0.22032517 -0.29748356 7.47191659 0.00000000
|
||
9 0.22032517 1.68177763 -7.47191659 -0.29748356 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.49471435 -0.06481120 0.05720307 -1.43677386 0.00000000
|
||
12 -0.06481120 -0.49471435 1.43677386 0.05720307 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.08268192
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00015099
|
||
16 0.07126381 -0.00933608 -0.00145404 0.03652115 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.08268192
|
||
18 -0.00933608 -0.07126381 -0.03652115 -0.00145404 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.57212234
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00104477
|
||
22 -0.49826021 0.06527573 0.01096511 -0.27541138 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.57212234
|
||
24 0.06527573 0.49826021 0.27541138 0.01096511 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.64665799 -0.08471693 0.11552681 -2.90169552 0.00000000
|
||
27 -0.03788656 -0.28919424 1.29767769 0.05166516 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00790968
|
||
29 0.28919424 -0.03788656 0.05166516 -1.29767769 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001444
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26 0.00000000 -0.08382509 -0.01720209 0.00000000 0.00000000
|
||
27 0.00000000 -0.00769301 0.03748772 0.00000000 0.00000000
|
||
28 0.02523724 0.00000000 0.00000000 -0.34857901 0.84088307
|
||
29 0.00000000 -0.03748772 -0.00769301 0.00000000 0.00000000
|
||
30 -0.00007215 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.20682641 0.04244369 0.00000000 0.00000000
|
||
32 0.00000000 -0.01720209 0.08382509 0.00000000 0.00000000
|
||
33 -0.02523724 0.00000000 0.00000000 -0.34857901 0.84088307
|
||
34 0.00000000 0.04244369 -0.20682641 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 -0.84818922 0.91695333
|
||
36 0.00000000 0.00000000 0.00000000 0.91430397 -5.16686471
|
||
37 0.00000000 0.00000000 0.00000000 -0.25313062 0.79283999
|
||
38 0.00000000 0.00000000 0.00000000 -0.72868055 4.65413435
|
||
39 0.00000000 0.00000000 0.00000000 -0.26354298 1.27547876
|
||
40 0.00000000 -0.02109481 -0.00432895 0.00000000 0.00000000
|
||
41 0.00000000 -0.00432895 0.02109481 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.26592124 0.84377668
|
||
43 0.00000000 0.10443256 0.02143103 0.00000000 0.00000000
|
||
44 0.00000000 0.02143103 -0.10443256 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 -1.57047096 -2.95249185
|
||
46 0.00000000 -0.16832506 -0.03454267 0.00000000 0.00000000
|
||
47 0.00000000 -0.03454267 0.16832506 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.24210436 -0.69800131
|
||
49 0.61183484 0.00000000 0.00000000 -0.42414886 0.59000807
|
||
50 -0.00174918 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.84106078 -0.17259749 0.00000000 0.00000000
|
||
52 -0.61183484 0.00000000 0.00000000 -0.42414886 0.59000807
|
||
53 0.00000000 -0.17259749 0.84106078 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.91092855 -0.66124119
|
||
55 -0.31696071 0.00000000 0.00000000 0.37269984 -0.86884002
|
||
56 0.00090616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.57232275 0.11744867 0.00000000 0.00000000
|
||
58 0.31696071 0.00000000 0.00000000 0.37269984 -0.86884002
|
||
59 0.00000000 0.11744867 -0.57232275 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -0.36292731 0.75375936
|
||
61 0.00000000 0.09331476 0.01914950 0.00000000 0.00000000
|
||
62 0.00000000 0.00856392 -0.04173163 0.00000000 0.00000000
|
||
63 0.03350262 0.00000000 0.00000000 0.30586469 0.89312084
|
||
64 0.00000000 0.04173163 0.00856392 0.00000000 0.00000000
|
||
65 -0.00009578 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.20650264 -0.04237724 0.00000000 0.00000000
|
||
67 0.00000000 0.01914950 -0.09331476 0.00000000 0.00000000
|
||
68 -0.03350262 0.00000000 0.00000000 0.30586469 0.89312084
|
||
69 0.00000000 -0.04237724 0.20650264 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.82087307 1.03206679
|
||
61 62 63 64 65
|
||
1 -9.05327853 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 1.95709005 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 6.07150089 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 2.42527606 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.30724529 -0.01474209 -1.34666393 0.30547049
|
||
6 0.00000000 0.01474209 -0.30724529 -0.30547049 -1.34666393
|
||
7 -0.45728792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 2.32462697 0.11153908 8.69891923 -1.97321920
|
||
9 0.00000000 -0.11153908 2.32462697 1.97321920 8.69891923
|
||
10 2.72647419 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.12423297 -0.00596088 -0.67666068 0.15349031
|
||
12 0.00000000 0.00596088 -0.12423297 -0.15349031 -0.67666068
|
||
13 -0.15098303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.43063928 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.01030455 -0.00049443 -0.00110916 0.00025160
|
||
17 0.43063928 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00049443 -0.01030455 -0.00025160 -0.00110916
|
||
19 0.26233687 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.65343597 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00679187 -0.00032588 0.00535754 -0.00121528
|
||
23 -0.65343597 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00032588 -0.00679187 0.00121528 0.00535754
|
||
25 -0.47733131 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -1.31554876 -0.06312200 -4.86204748 1.10288246
|
||
27 0.00000000 0.02822901 -0.58833129 -0.49322403 -2.17437373
|
||
28 -0.72979151 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.58833129 -0.02822901 -2.17437373 0.49322403
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.64518142 -0.03095677 -2.14476418 0.48650755
|
||
32 0.00000000 0.06312200 -1.31554876 -1.10288246 -4.86204748
|
||
33 -0.72979151 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.03095677 -0.64518142 -0.48650755 -2.14476418
|
||
35 -1.43928750 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -9.61323450 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 2.11637812 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 6.33178262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 2.55871399 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -1.33328237 -0.06397288 0.50337863 -0.11418388
|
||
41 0.00000000 0.06397288 -1.33328237 0.11418388 0.50337863
|
||
42 0.39851315 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 8.74563331 0.41962856 -2.96258576 0.67201809
|
||
44 0.00000000 -0.41962856 8.74563331 -0.67201809 -2.96258576
|
||
45 -2.74100965 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.64968873 -0.03117304 0.27621977 -0.06265631
|
||
47 0.00000000 0.03117304 -0.64968873 0.06265631 0.27621977
|
||
48 0.27038239 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.41081196 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00667752 0.00032040 0.00715305 -0.00162256
|
||
52 0.41081196 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00032040 0.00667752 0.00162256 0.00715305
|
||
54 0.39449245 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.63408690 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00083007 -0.00003983 0.00868254 -0.00196950
|
||
58 -0.63408690 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00003983 -0.00083007 0.00196950 0.00868254
|
||
60 -0.67296231 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -4.89452194 -0.23484648 1.64183067 -0.37242463
|
||
62 0.00000000 0.10502654 -2.18889675 0.16655336 0.73424900
|
||
63 0.70912012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -2.18889675 -0.10502654 0.73424900 -0.16655336
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -2.19492767 -0.10531591 0.67251184 -0.15254921
|
||
67 0.00000000 0.23484648 -4.89452194 0.37242463 1.64183067
|
||
68 0.70912012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.10531591 -2.19492767 0.15254921 0.67251184
|
||
70 1.54471690 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.84730055 -2.42396366 -9.50679960 54.37181301 -56.20032323
|
||
2 -0.29470678 0.45177522 2.09403727 -26.32286898 27.09549766
|
||
3 -0.45219843 1.52111899 5.91871942 -31.88334392 33.54941646
|
||
4 -0.02308724 0.71040331 2.48431798 -15.39355291 15.60019198
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.40660152 1.03818286 1.12256768 -0.09416366 0.51568163
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -7.56741977 -6.69347846 -4.05574794 0.40139966 -1.77474638
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.75426621 0.58931606 -0.12013751 0.00677022 0.20775649
|
||
14 0.05441214 0.08778268 0.28201243 3.52144073 -3.61015494
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.05441214 0.08778268 0.28201243 3.52144073 -3.61015494
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.04572149 0.23109273 0.92868464 3.47102514 -3.56313405
|
||
20 0.04208245 -0.13847152 -0.36687690 3.28111023 -3.42225621
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.04208245 -0.13847152 -0.36687690 3.28111023 -3.42225621
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.11297404 -0.03880766 -1.47002968 3.21153583 -3.74991817
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 1.84331057 1.65738462 1.10492329 -0.09033808 0.42135603
|
||
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 1.84331057 1.65738462 1.10492329 -0.09033808 0.42135603
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 3.89390443 3.81542237 1.55707541 -0.25556829 0.66041110
|
||
36 0.67374192 -5.06903094 7.36843430 55.34597237 55.23778928
|
||
37 -0.02292351 1.07008739 -1.64954003 -26.79314638 -26.63014412
|
||
38 -0.51849138 3.13943261 -4.55872622 -32.46562080 -32.98547951
|
||
39 -0.39018848 1.34903984 -1.90251491 -15.66379903 -15.32763484
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.63582044 -1.00446882 0.84765046 0.10325321 0.51407416
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.92292662 5.78739223 -2.38641600 -0.43268520 -1.76791714
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.85456055 -0.33907846 -0.24270413 -0.00306501 0.20789548
|
||
49 -0.10693879 0.14166100 -0.20387877 3.58419758 3.54802899
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.10693879 0.14166100 -0.20387877 3.58419758 3.54802899
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.07179921 0.49871520 -0.77244414 3.53302687 3.50189595
|
||
55 0.04284688 -0.23211919 0.24882262 3.34076377 3.36447014
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.04284688 -0.23211919 0.24882262 3.34076377 3.36447014
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.21282646 -0.45144690 1.33564550 3.27686291 3.69327782
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.18062618 -1.47190353 0.68829943 0.09774661 0.41979710
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 2.18062618 -1.47190353 0.68829943 0.09774661 0.41979710
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.65160127 -3.15406536 0.62186670 0.26725816 0.65608638
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49595083
|
||
2 0.06488865
|
||
3 0.24447137
|
||
4 0.34865606
|
||
5 0.43366778
|
||
6 0.43366778
|
||
7 0.56918231
|
||
8 0.63683422
|
||
9 0.63683422
|
||
10 0.91406421
|
||
11 1.15674679
|
||
12 1.24213640
|
||
13 1.64256660
|
||
14 1.78118789
|
||
15 1.78118789
|
||
16 1.91073255
|
||
17 1.91073255
|
||
18 1.94290182
|
||
19 1.94290182
|
||
20 2.00176238
|
||
21 2.00176238
|
||
22 2.18261643
|
||
23 2.18261643
|
||
24 2.20308645
|
||
25 2.41054771
|
||
26 2.59416663
|
||
27 2.59416663
|
||
28 3.04494584
|
||
29 3.11776495
|
||
30 3.45385235
|
||
31 4.39847858
|
||
32 4.39847858
|
||
33 4.53486663
|
||
34 4.53486663
|
||
35 4.64078982
|
||
36 4.77631037
|
||
37 5.79518657
|
||
38 5.79518657
|
||
39 5.86443145
|
||
40 5.95971571
|
||
41 5.95971571
|
||
42 6.05108279
|
||
43 6.05108279
|
||
44 6.08606419
|
||
45 6.08606419
|
||
46 6.18553010
|
||
47 6.18553010
|
||
48 6.58901404
|
||
49 6.58901404
|
||
50 7.41603514
|
||
51 8.09036043
|
||
52 8.09036043
|
||
53 8.11274633
|
||
54 8.11274633
|
||
55 8.20232172
|
||
56 8.20232172
|
||
57 8.52844497
|
||
58 8.52844497
|
||
59 8.54380839
|
||
60 9.23575473
|
||
61 9.62762185
|
||
62 9.71142514
|
||
63 9.71142514
|
||
64 9.75677787
|
||
65 9.75677787
|
||
66 9.83779518
|
||
67 9.97200691
|
||
68 10.03547377
|
||
69 22.70965415
|
||
70 23.30142718
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49595083
|
||
2 0.06488865
|
||
3 0.24447137
|
||
4 0.34865606
|
||
5 0.43366778
|
||
6 0.43366778
|
||
7 0.56918231
|
||
8 0.63683422
|
||
9 0.63683422
|
||
10 0.91406421
|
||
11 1.15674679
|
||
12 1.24213640
|
||
13 1.64256660
|
||
14 1.78118789
|
||
15 1.78118789
|
||
16 1.91073255
|
||
17 1.91073255
|
||
18 1.94290182
|
||
19 1.94290182
|
||
20 2.00176238
|
||
21 2.00176238
|
||
22 2.18261643
|
||
23 2.18261643
|
||
24 2.20308645
|
||
25 2.41054771
|
||
26 2.59416663
|
||
27 2.59416663
|
||
28 3.04494584
|
||
29 3.11776495
|
||
30 3.45385235
|
||
31 4.39847858
|
||
32 4.39847858
|
||
33 4.53486663
|
||
34 4.53486663
|
||
35 4.64078982
|
||
36 4.77631037
|
||
37 5.79518657
|
||
38 5.79518657
|
||
39 5.86443145
|
||
40 5.95971571
|
||
41 5.95971571
|
||
42 6.05108279
|
||
43 6.05108279
|
||
44 6.08606419
|
||
45 6.08606419
|
||
46 6.18553010
|
||
47 6.18553010
|
||
48 6.58901404
|
||
49 6.58901404
|
||
50 7.41603514
|
||
51 8.09036043
|
||
52 8.09036043
|
||
53 8.11274633
|
||
54 8.11274633
|
||
55 8.20232172
|
||
56 8.20232172
|
||
57 8.52844497
|
||
58 8.52844497
|
||
59 8.54380839
|
||
60 9.23575473
|
||
61 9.62762185
|
||
62 9.71142514
|
||
63 9.71142514
|
||
64 9.75677787
|
||
65 9.75677787
|
||
66 9.83779518
|
||
67 9.97200691
|
||
68 10.03547377
|
||
69 22.70965415
|
||
70 23.30142718
|
||
|
||
Total CPU time for UHF = 3.358 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.903 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 | 0.567896 | 15.453236 |
|
||
| 2 | 0.606422 | 16.501579 |
|
||
| 3 | 0.759002 | 20.653509 |
|
||
| 4 | 0.793254 | 21.585540 |
|
||
| 5 | 0.850163 | 23.134113 |
|
||
| 6 | 0.892430 | 24.284244 |
|
||
| 7 | 0.944573 | 25.703132 |
|
||
| 8 | 0.944573 | 25.703132 |
|
||
| 9 | 1.004400 | 27.331129 |
|
||
| 10 | 1.004400 | 27.331129 |
|
||
| 11 | 1.086052 | 29.552970 |
|
||
| 12 | 1.126942 | 30.665655 |
|
||
| 13 | 1.147011 | 31.211750 |
|
||
| 14 | 1.147011 | 31.211750 |
|
||
| 15 | 1.167798 | 31.777400 |
|
||
| 16 | 1.167798 | 31.777400 |
|
||
| 17 | 1.424925 | 38.774179 |
|
||
| 18 | 1.444393 | 39.303927 |
|
||
| 19 | 1.690907 | 46.011912 |
|
||
| 20 | 1.728594 | 47.037434 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.495510 -13.495510| 0.118480 0.118480| 0.948861 0.948861| -13.383089 -13.383089|
|
||
| 2| 1.765710 1.765710| -0.900411 -0.900411| 0.972983 0.972983| 0.889626 0.889626|
|
||
| 3| 6.652405 6.652405| -0.249421 -0.249421| 0.990284 0.990284| 6.405407 6.405407|
|
||
| 4| 9.487415 9.487415| -1.055527 -1.055527| 0.962941 0.962941| 8.471004 8.471004|
|
||
| 5| 11.800701 11.800701| -0.577150 -0.577150| 0.980430 0.980430| 11.234847 11.234847|
|
||
| 6| 11.800701 11.800701| -0.577150 -0.577150| 0.980430 0.980430| 11.234847 11.234847|
|
||
| 7| 15.488240 15.488240| -1.109737 -1.109737| 0.864971 0.864971| 14.528349 14.528349|
|
||
| 8| 17.329142 17.329142| -0.786916 -0.786916| 0.961719 0.961719| 16.572349 16.572349|
|
||
| 9| 17.329142 17.329142| -0.786916 -0.786916| 0.961719 0.961719| 16.572349 16.572349|
|
||
| 10| 24.872954 24.872954| -1.031536 -1.031536| 0.723661 0.723661| 24.126472 24.126472|
|
||
| 11| 31.476683 31.476683| -0.605306 -0.605306| 0.448051 0.448051| 31.205476 31.205476|
|
||
| 12| 33.800253 33.800253| 0.682019 0.682019| 0.172347 0.172347| 33.917797 33.917797|
|
||
| 13| 44.696514 44.696514| -1.234863 -1.234863| 0.638067 0.638067| 43.908589 43.908589|
|
||
| 14| 48.468591 48.468591| -1.027414 -1.027414| 0.867877 0.867877| 47.576922 47.576922|
|
||
| 15| 48.468591 48.468591| -1.027414 -1.027414| 0.867877 0.867877| 47.576922 47.576922|
|
||
| 16| 51.993681 51.993681| -0.945061 -0.945061| 0.432943 0.432943| 51.584523 51.584523|
|
||
| 17| 51.993681 51.993681| -0.945061 -0.945061| 0.432943 0.432943| 51.584523 51.584523|
|
||
| 18| 52.869051 52.869051| -1.006320 -1.006320| 0.764108 0.764108| 52.100115 52.100115|
|
||
| 19| 52.869051 52.869051| -1.006320 -1.006320| 0.764108 0.764108| 52.100115 52.100115|
|
||
| 20| 54.470729 54.470729| -0.644062 -0.644062| 0.915974 0.915974| 53.880785 53.880785|
|
||
| 21| 54.470729 54.470729| -0.644062 -0.644062| 0.915974 0.915974| 53.880785 53.880785|
|
||
| 22| 59.392018 59.392018| -1.090937 -1.090937| 0.919653 0.919653| 58.388735 58.388735|
|
||
| 23| 59.392018 59.392018| -1.090937 -1.090937| 0.919653 0.919653| 58.388735 58.388735|
|
||
| 24| 59.949036 59.949036| -3.362534 -3.362534| 0.380162 0.380162| 58.670727 58.670727|
|
||
| 25| 65.594344 65.594344| -1.572615 -1.572615| 0.527335 0.527335| 64.765049 64.765049|
|
||
| 26| 70.590870 70.590870| 0.181880 0.181880| 0.301716 0.301716| 70.645746 70.645746|
|
||
| 27| 70.590870 70.590870| 0.181880 0.181880| 0.301716 0.301716| 70.645746 70.645746|
|
||
| 28| 82.857197 82.857197| -1.330237 -1.330237| 0.184813 0.184813| 82.611351 82.611351|
|
||
| 29| 84.838706 84.838706| 3.944897 3.944897| 0.073281 0.073281| 85.127793 85.127793|
|
||
| 30| 93.984110 93.984110| -1.195811 -1.195811| 0.287076 0.287076| 93.640821 93.640821|
|
||
| 31| 119.688699 119.688699| -0.891174 -0.891174| 0.788952 0.788952| 118.985605 118.985605|
|
||
| 32| 119.688699 119.688699| -0.891174 -0.891174| 0.788952 0.788952| 118.985605 118.985605|
|
||
| 33| 123.400006 123.400006| -1.022465 -1.022465| 0.380273 0.380273| 123.011190 123.011190|
|
||
| 34| 123.400006 123.400006| -1.022465 -1.022465| 0.380273 0.380273| 123.011190 123.011190|
|
||
| 35| 126.282323 126.282323| -0.569874 -0.569874| 0.709259 0.709259| 125.878135 125.878135|
|
||
| 36| 129.970025 129.970025| -1.165828 -1.165828| 0.841514 0.841514| 128.988965 128.988965|
|
||
| 37| 157.695059 157.695059| -0.515134 -0.515134| 0.754217 0.754217| 157.306535 157.306535|
|
||
| 38| 157.695059 157.695059| -0.515134 -0.515134| 0.754217 0.754217| 157.306535 157.306535|
|
||
| 39| 159.579308 159.579308| -0.669352 -0.669352| 0.173422 0.173422| 159.463227 159.463227|
|
||
| 40| 162.172125 162.172125| -1.418266 -1.418266| 0.342470 0.342470| 161.686412 161.686412|
|
||
| 41| 162.172125 162.172125| -1.418266 -1.418266| 0.342470 0.342470| 161.686412 161.686412|
|
||
| 42| 164.658350 164.658350| -1.223388 -1.223388| 0.938792 0.938792| 163.509842 163.509842|
|
||
| 43| 164.658350 164.658350| -1.223388 -1.223388| 0.938792 0.938792| 163.509842 163.509842|
|
||
| 44| 165.610242 165.610242| -1.278439 -1.278439| 0.935178 0.935178| 164.414675 164.414675|
|
||
| 45| 165.610242 165.610242| -1.278439 -1.278439| 0.935178 0.935178| 164.414675 164.414675|
|
||
| 46| 168.316847 168.316847| -1.415583 -1.415583| 0.834399 0.834399| 167.135686 167.135686|
|
||
| 47| 168.316847 168.316847| -1.415583 -1.415583| 0.834399 0.834399| 167.135686 167.135686|
|
||
| 48| 179.296205 179.296205| -1.669974 -1.669974| 0.349787 0.349787| 178.712070 178.712070|
|
||
| 49| 179.296205 179.296205| -1.669974 -1.669974| 0.349787 0.349787| 178.712070 178.712070|
|
||
| 50| 201.800595 201.800595| -0.905187 -0.905187| 0.476955 0.476955| 201.368861 201.368861|
|
||
| 51| 220.149921 220.149921| -2.757809 -2.757809| 0.759617 0.759617| 218.055043 218.055043|
|
||
| 52| 220.149921 220.149921| -2.757809 -2.757809| 0.759617 0.759617| 218.055043 218.055043|
|
||
| 53| 220.759072 220.759072| -1.887451 -1.887451| 0.614307 0.614307| 219.599597 219.599597|
|
||
| 54| 220.759072 220.759072| -1.887451 -1.887451| 0.614307 0.614307| 219.599597 219.599597|
|
||
| 55| 223.196543 223.196543| -3.006950 -3.006950| 0.785575 0.785575| 220.834359 220.834359|
|
||
| 56| 223.196543 223.196543| -3.006950 -3.006950| 0.785575 0.785575| 220.834359 220.834359|
|
||
| 57| 232.070808 232.070808| -2.388096 -2.388096| 0.058254 0.058254| 231.931692 231.931692|
|
||
| 58| 232.070808 232.070808| -2.388096 -2.388096| 0.058254 0.058254| 231.931692 231.931692|
|
||
| 59| 232.488868 232.488868| -1.461522 -1.461522| 0.665401 0.665401| 231.516370 231.516370|
|
||
| 60| 251.317687 251.317687| -2.276848 -2.276848| 0.391190 0.391190| 250.427008 250.427008|
|
||
| 61| 261.980935 261.980935| -3.248948 -3.248948| 0.673369 0.673369| 259.793194 259.793194|
|
||
| 62| 264.261338 264.261338| -2.229490 -2.229490| 0.680649 0.680649| 262.743838 262.743838|
|
||
| 63| 264.261338 264.261338| -2.229490 -2.229490| 0.680649 0.680649| 262.743838 262.743838|
|
||
| 64| 265.495449 265.495449| -2.452383 -2.452383| 0.644571 0.644571| 263.914713 263.914713|
|
||
| 65| 265.495449 265.495449| -2.452383 -2.452383| 0.644571 0.644571| 263.914713 263.914713|
|
||
| 66| 267.700042 267.700042| -2.242621 -2.242621| 0.697955 0.697955| 266.134795 266.134795|
|
||
| 67| 271.352129 271.352129| -2.478002 -2.478002| 0.611437 0.611437| 269.836988 269.836988|
|
||
| 68| 273.079151 273.079151| -3.432793 -3.432793| 0.259465 0.259465| 272.188461 272.188461|
|
||
| 69| 617.961165 617.961165| -1.107589 -1.107589| 0.965319 0.965319| 616.891990 616.891990|
|
||
| 70| 634.064130 634.064130| -11.208025 -11.208025| 0.043874 0.043874| 633.572392 633.572392|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.383089 eV
|
||
UG0W0 LUMO energy: 0.889626 eV
|
||
UG0W0 HOMO-LUMO gap : 14.272715 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.049211 au
|
||
RPA@UG0W0 correlation energy: -0.035371 au
|
||
GM@UG0W0 total energy : -1.080031 au
|
||
GM@UG0W0 correlation energy: -0.066190 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.230830 | 6.281216 |
|
||
| 2 | 0.293486 | 7.986153 |
|
||
| 3 | 0.457129 | 12.439117 |
|
||
| 4 | 0.491171 | 13.365442 |
|
||
| 5 | 0.549781 | 14.960315 |
|
||
| 6 | 0.549781 | 14.960315 |
|
||
| 7 | 0.556414 | 15.140796 |
|
||
| 8 | 0.579969 | 15.781756 |
|
||
| 9 | 0.617239 | 16.795934 |
|
||
| 10 | 0.617239 | 16.795934 |
|
||
| 11 | 0.690018 | 18.776355 |
|
||
| 12 | 0.735921 | 20.025433 |
|
||
| 13 | 0.795498 | 21.646609 |
|
||
| 14 | 0.795498 | 21.646609 |
|
||
| 15 | 0.818894 | 22.283252 |
|
||
| 16 | 0.818894 | 22.283252 |
|
||
| 17 | 1.071736 | 29.163414 |
|
||
| 18 | 1.092928 | 29.740099 |
|
||
| 19 | 1.281645 | 34.875341 |
|
||
| 20 | 1.301375 | 35.412212 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
2 -0.000000 -0.000000 -1.384482 1.916791 0.375034
|
||
3 0.000000 0.000000 0.332174 0.110340 0.033626
|
||
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 0.000000 0.000000 0.000000
|
||
8 -0.000000 -0.000000 -0.206724 0.042735 0.016523
|
||
9 1.333620 -0.052899 -0.000000 1.781339 0.733008
|
||
10 0.052899 1.333620 -0.000000 1.781339 0.733008
|
||
11 -0.000000 -0.000000 -0.652759 0.426094 0.196009
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.203198 0.082812 -0.000000 0.048147 0.025534
|
||
14 -0.082812 -0.203198 0.000000 0.048147 0.025534
|
||
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 0.169093 0.028592 0.020833
|
||
19 -0.000000 0.000000 0.065357 0.004272 0.003650
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 6.281216 eV f = 0.0000 <S**2> = 0.5753
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.687337
|
||
1A -> 4A = 0.161359
|
||
1B -> 2B = 0.687337
|
||
1B -> 4B = 0.161359
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 7.986153 eV f = 0.3750 <S**2> = 0.0953
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.693058
|
||
1A -> 3A = -0.107936
|
||
1B -> 2B = 0.693058
|
||
1B -> 3B = 0.107936
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.439117 eV f = 0.0336 <S**2> = 1.4101
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.121225
|
||
1A -> 3A = 0.686997
|
||
1B -> 2B = 0.121225
|
||
1B -> 3B = -0.686997
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.365442 eV f = 0.0000 <S**2> = 0.9528
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.686061
|
||
1A -> 4A = 0.155760
|
||
1B -> 3B = -0.686061
|
||
1B -> 4B = 0.155760
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.960315 eV f = 0.0000 <S**2> = 1.4578
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.668428
|
||
1A -> 6A = 0.215556
|
||
1B -> 5B = -0.596933
|
||
1B -> 6B = 0.370044
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.960315 eV f = 0.0000 <S**2> = 1.4578
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.215556
|
||
1A -> 6A = -0.668428
|
||
1B -> 5B = 0.370044
|
||
1B -> 6B = 0.596933
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.140796 eV f = 0.0000 <S**2> = 1.0155
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.153222
|
||
1A -> 3A = -0.167149
|
||
1A -> 4A = -0.667896
|
||
1B -> 2B = 0.153222
|
||
1B -> 3B = -0.167149
|
||
1B -> 4B = -0.667896
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.781756 eV f = 0.0165 <S**2> = 0.5372
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.102719
|
||
1A -> 4A = -0.694542
|
||
1B -> 3B = -0.102719
|
||
1B -> 4B = 0.694542
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.795934 eV f = 0.7330 <S**2> = 0.5726
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.254824
|
||
1A -> 6A = 0.649316
|
||
1A -> 8A = 0.115087
|
||
1B -> 5B = 0.659908
|
||
1B -> 6B = 0.225985
|
||
1B -> 8B = 0.115066
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.795934 eV f = 0.7330 <S**2> = 0.5726
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.649316
|
||
1A -> 6A = 0.254824
|
||
1A -> 9A = 0.115087
|
||
1B -> 5B = -0.225985
|
||
1B -> 6B = 0.659908
|
||
1B -> 9B = -0.115066
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.776355 eV f = 0.1960 <S**2> = 1.4619
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.697003
|
||
1B -> 7B = -0.697003
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 20.025433 eV f = 0.0000 <S**2> = 0.5041
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.702468
|
||
1B -> 7B = -0.702468
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.646609 eV f = 0.0255 <S**2> = 1.4263
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.636385
|
||
1A -> 9A = 0.284069
|
||
1B -> 5B = 0.115594
|
||
1B -> 8B = -0.671209
|
||
1B -> 9B = -0.187509
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.646609 eV f = 0.0255 <S**2> = 1.4263
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.284069
|
||
1A -> 9A = -0.636385
|
||
1B -> 6B = 0.115594
|
||
1B -> 8B = -0.187509
|
||
1B -> 9B = 0.671209
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.283252 eV f = 0.0000 <S**2> = 0.5429
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.587992
|
||
1A -> 9A = 0.384631
|
||
1B -> 8B = 0.638112
|
||
1B -> 9B = 0.294088
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.283252 eV f = 0.0000 <S**2> = 0.5429
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.384631
|
||
1A -> 9A = -0.587992
|
||
1B -> 8B = 0.294088
|
||
1B -> 9B = -0.638112
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 29.163414 eV f = 0.0000 <S**2> = 1.4858
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.699942
|
||
1B -> 10B = -0.699942
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.740099 eV f = 0.0208 <S**2> = 0.5163
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.701648
|
||
1B -> 10B = -0.701648
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.875341 eV f = 0.0036 <S**2> = 1.2543
|
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-------------------------------------------------------------
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||
1A -> 11A = -0.703908
|
||
1B -> 11B = -0.703908
|
||
|
||
-------------------------------------------------------------
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Excitation n. 20: 35.412212 eV f = 0.0000 <S**2> = 0.9546
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.689533
|
||
1A -> 12A = 0.148289
|
||
1B -> 11B = 0.689533
|
||
1B -> 12B = -0.148289
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.162760
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
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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 = -1.0138403891
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.539 seconds
|
||
|
||
Total CPU time for QuAcK = 21.007 seconds
|
||
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