2716 lines
197 KiB
Plaintext
2716 lines
197 KiB
Plaintext
204 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.538458 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 7.4644181956
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------------------
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Nuclear repulsion energy = 0.1339689141
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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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|
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Total CPU time for reading integrals = 0.729 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 | -0.7745732793 | -0.3852943764 | 1.000000 |
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| 2 | -0.8711397231 | -0.4240378349 | 0.100369 |
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| 3 | -0.9758239248 | -0.5511312130 | 0.058538 |
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||
| 4 | -0.9973251167 | -0.5996726629 | 0.016377 |
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||
| 5 | -0.9996015237 | -0.6153277202 | 0.006289 |
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||
| 6 | -0.9998594667 | -0.6211866466 | 0.002523 |
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||
| 7 | -0.9998931233 | -0.6234780269 | 0.001005 |
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||
| 8 | -0.9998979305 | -0.6243813180 | 0.000399 |
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||
| 9 | -0.9998986483 | -0.6247375928 | 0.000158 |
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||
| 10 | -0.9998987577 | -0.6248780108 | 0.000062 |
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||
| 11 | -0.9998987744 | -0.6249333102 | 0.000025 |
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||
| 12 | -0.9998987770 | -0.6249550747 | 0.000010 |
|
||
| 13 | -0.9998987774 | -0.6249636368 | 0.000004 |
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||
| 14 | -0.9998987775 | -0.6249670041 | 0.000001 |
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||
| 15 | -0.9998987775 | -0.6249683281 | 0.000001 |
|
||
| 16 | -0.9998987775 | -0.6249688485 | 0.000000 |
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||
| 17 | -0.9998987775 | -0.6249690531 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.2678556054 au
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One-electron a energy: -0.6339278027 au
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||
One-electron b energy: -0.6339278027 au
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||
Kinetic energy: 0.9997966121 au
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||
Kinetic a energy: 0.4998983060 au
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||
Kinetic b energy: 0.4998983060 au
|
||
Potential energy: -2.2676522175 au
|
||
Potential a energy: -1.1338261087 au
|
||
Potential b energy: -1.1338261087 au
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||
-------------------------------------------------
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Two-electron energy: 0.1339879138 au
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||
Two-electron aa energy: -0.0000000000 au
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||
Two-electron ab energy: 0.1339879138 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7589569669 au
|
||
Hartree aa energy: 0.3124845266 au
|
||
Hartree ab energy: 0.1339879138 au
|
||
Hartree bb energy: 0.3124845266 au
|
||
Exchange energy: -0.6249690531 au
|
||
Exchange a energy: -0.3124845266 au
|
||
Exchange b energy: -0.3124845266 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1338676916 au
|
||
Nuclear repulsion: 0.1339689141 au
|
||
UHF energy: -0.9998987775 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604057 eV
|
||
UHF LUMO a energy: 1.237147 eV
|
||
UHF HOMOa-LUMOa gap: 14.841204 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604057 eV
|
||
UHF LUMO b energy: 1.237147 eV
|
||
UHF HOMOb-LUMOb gap : 14.841204 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235799
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999700
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
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||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.00268094 0.72395602 0.11151350 0.01750409 0.00000000
|
||
2 -0.00016341 0.02150207 -0.03548922 -0.35173122 0.00000000
|
||
3 -0.00220705 -0.78801629 0.23557226 2.92546407 0.00000000
|
||
4 0.00077679 0.87440473 -0.06768578 -1.77434373 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01931962
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00552878
|
||
7 -0.00015803 0.00138546 -0.07981945 0.01802812 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.07034217
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02013014
|
||
10 0.00066219 -0.00503064 0.29044553 -0.06568238 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.03337566
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00955126
|
||
13 -0.00002207 0.00223549 -0.13411936 0.03584555 0.00000000
|
||
14 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003976
|
||
17 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001138
|
||
19 0.00005923 0.00898547 -0.00133001 -0.02537883 0.00000000
|
||
20 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00016023
|
||
23 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00004585
|
||
25 0.00020730 0.08018259 -0.03002611 -0.31955357 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.02841292
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00363632
|
||
28 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01270664
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01271440
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00813105
|
||
33 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00363854
|
||
35 -0.00025756 0.00204010 -0.11738070 0.02617626 0.00000000
|
||
36 1.01080567 -0.02886790 -0.06310860 0.05315846 0.00000000
|
||
37 -0.00495723 0.00919189 -0.23109378 0.05943414 0.00000000
|
||
38 -0.00754881 -0.11905055 2.51131803 -0.60232446 0.00000000
|
||
39 -0.00271245 0.08524355 -1.94355418 0.47318850 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.70270370
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.20109591
|
||
42 0.00000825 -0.02246591 0.00310334 0.18587028 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.53660066
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72591053
|
||
45 -0.00003024 0.08083525 -0.01122268 -0.67145299 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.43940619
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.41192141
|
||
48 0.00000227 -0.03971459 0.00522372 0.35361588 0.00000000
|
||
49 0.00071915 0.00134155 -0.02327205 0.00489825 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000050
|
||
52 0.00071915 0.00134155 -0.02327205 0.00489825 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000014
|
||
54 0.00071896 0.00099407 -0.02323815 0.00619255 0.00000000
|
||
55 0.00093462 0.01212185 -0.26624872 0.06621234 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000142
|
||
58 0.00093462 0.01212185 -0.26624872 0.06621234 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000041
|
||
60 0.00093594 0.01396888 -0.26640357 0.05975037 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 1.02263300
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13087774
|
||
63 0.00000583 -0.01470996 0.00204134 0.12136414 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.45733538
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.45733555
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29265153
|
||
68 0.00000583 -0.01470996 0.00204134 0.12136414 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.13087779
|
||
70 0.00001291 -0.03297275 0.00457187 0.27166171 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.07868968 0.00000000 0.00000000 0.04836412
|
||
2 0.00000000 0.08613252 0.00000000 0.00000000 -0.03093609
|
||
3 0.00000000 -0.67955305 0.00000000 0.00000000 0.22450467
|
||
4 0.00000000 0.55930320 0.00000000 0.00000000 -0.22859582
|
||
5 -0.00552878 0.00000000 -0.10740170 -0.78817355 0.00000000
|
||
6 0.01931962 0.00000000 -0.78817355 0.10740170 0.00000000
|
||
7 0.00000000 -0.26713016 0.00000000 0.00000000 -0.73722416
|
||
8 0.02013014 0.00000000 0.39118852 2.87075944 0.00000000
|
||
9 -0.07034217 0.00000000 2.87075944 -0.39118852 0.00000000
|
||
10 0.00000000 0.97277464 0.00000000 0.00000000 2.68519334
|
||
11 -0.00955126 0.00000000 -0.20930308 -1.53598265 0.00000000
|
||
12 0.03337566 0.00000000 -1.53598265 0.20930308 0.00000000
|
||
13 0.00000000 -0.47082515 0.00000000 0.00000000 -1.46533006
|
||
14 0.00000000 0.00397489 0.00000000 0.00000000 -0.00062178
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00001138 0.00000000 -0.00000015 -0.00000108 0.00000000
|
||
17 0.00000000 0.00397489 0.00000000 0.00000000 -0.00062178
|
||
18 -0.00003976 0.00000000 -0.00000108 0.00000015 0.00000000
|
||
19 0.00000000 0.00459326 0.00000000 0.00000000 -0.00117049
|
||
20 0.00000000 0.06408567 0.00000000 0.00000000 -0.01854403
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00004585 0.00000000 0.00000071 0.00000522 0.00000000
|
||
23 0.00000000 0.06408567 0.00000000 0.00000000 -0.01854403
|
||
24 0.00016023 0.00000000 0.00000522 -0.00000071 0.00000000
|
||
25 0.00000000 0.06155431 0.00000000 0.00000000 -0.01607421
|
||
26 -0.00813105 0.00000000 -0.15667039 -1.14973464 0.00000000
|
||
27 0.01270664 0.00000000 -0.51417696 0.07006513 0.00000000
|
||
28 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
|
||
29 -0.00363632 0.00000000 -0.07006513 -0.51417696 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00363854 0.00000000 -0.07006511 -0.51417686 0.00000000
|
||
32 0.02841292 0.00000000 -1.14973464 0.15667039 0.00000000
|
||
33 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
|
||
34 0.01271440 0.00000000 -0.51417686 0.07006511 0.00000000
|
||
35 0.00000000 -0.39233884 0.00000000 0.00000000 -1.07397093
|
||
36 0.00000000 -0.02174739 0.00000000 0.00000000 -0.14701373
|
||
37 0.00000000 -0.00835402 0.00000000 0.00000000 0.00552869
|
||
38 0.00000000 0.05848662 0.00000000 0.00000000 -0.10711031
|
||
39 0.00000000 -0.02818734 0.00000000 0.00000000 0.33039970
|
||
40 -0.20109591 0.00000000 0.00166426 0.01221324 0.00000000
|
||
41 0.70270370 0.00000000 0.01221324 -0.00166426 0.00000000
|
||
42 0.00000000 0.68046888 0.00000000 0.00000000 -0.16212481
|
||
43 0.72591053 0.00000000 -0.00598782 -0.04394194 0.00000000
|
||
44 -2.53660066 0.00000000 -0.04394194 0.00598782 0.00000000
|
||
45 0.00000000 -2.45631306 0.00000000 0.00000000 0.58309495
|
||
46 -0.41192141 0.00000000 0.00412456 0.03026830 0.00000000
|
||
47 1.43940619 0.00000000 0.03026830 -0.00412456 0.00000000
|
||
48 0.00000000 1.39399958 0.00000000 0.00000000 -0.40178726
|
||
49 0.00000000 -0.00038768 0.00000000 0.00000000 -0.00130948
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000014 0.00000000 -0.00000609 -0.00004471 0.00000000
|
||
52 0.00000000 -0.00038768 0.00000000 0.00000000 -0.00130948
|
||
53 0.00000050 0.00000000 -0.00004471 0.00000609 0.00000000
|
||
54 0.00000000 -0.00077197 0.00000000 0.00000000 -0.00037849
|
||
55 0.00000000 -0.00817500 0.00000000 0.00000000 -0.00340802
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000041 0.00000000 0.00002576 0.00018902 0.00000000
|
||
58 0.00000000 -0.00817500 0.00000000 0.00000000 -0.00340802
|
||
59 -0.00000142 0.00000000 0.00018902 -0.00002576 0.00000000
|
||
60 0.00000000 -0.00614584 0.00000000 0.00000000 -0.00753605
|
||
61 -0.29265153 0.00000000 0.00238546 0.01750584 0.00000000
|
||
62 0.45733538 0.00000000 0.00782885 -0.00106681 0.00000000
|
||
63 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
|
||
64 -0.13087774 0.00000000 0.00106681 0.00782885 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.13087779 0.00000000 0.00106561 0.00782001 0.00000000
|
||
67 1.02263300 0.00000000 0.01750584 -0.00238546 0.00000000
|
||
68 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
|
||
69 0.45733555 0.00000000 0.00782001 -0.00106561 0.00000000
|
||
70 0.00000000 0.99037648 0.00000000 0.00000000 -0.23245171
|
||
11 12 13 14 15
|
||
1 0.00567126 -2.99241161 0.09801723 0.00000000 0.00000000
|
||
2 -0.01283750 -1.28589774 0.13379400 0.00000000 0.00000000
|
||
3 0.10694391 6.69258680 -0.44016226 0.00000000 0.00000000
|
||
4 -0.13741812 -0.59629545 0.16054541 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.07450615 0.00320813
|
||
6 0.00000000 0.00000000 0.00000000 0.00320813 -0.07450615
|
||
7 0.00892951 0.01103111 -0.82490592 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.28036647 -0.01207217
|
||
9 0.00000000 0.00000000 0.00000000 -0.01207217 0.28036647
|
||
10 -0.03631348 -0.04106261 3.10411293 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.04926192 0.00212115
|
||
12 0.00000000 0.00000000 0.00000000 0.00212115 -0.04926192
|
||
13 -0.09410131 -0.00623108 -0.54439022 0.00000000 0.00000000
|
||
14 0.00110516 -0.06289317 -0.00082307 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00020613 -0.00000888
|
||
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53 -0.00000002 0.00000000 -0.42165024 1.14887541 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.22411715
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55 -0.00430789 0.51636228 -0.00000000 -0.00000000 0.29780792
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56 0.59624380 0.00497432 -0.00000000 0.00000001 0.00000000
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57 0.00000000 0.00000000 0.55975631 0.20543688 0.00000000
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58 0.00430789 -0.51636228 0.00000000 0.00000000 0.29780792
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61 0.00000000 0.00000000 0.00000612 0.00000225 0.00000000
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62 0.00000000 0.00000000 0.00000100 -0.00000274 0.00000000
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63 -0.00000001 0.00000081 0.00000000 0.00000000 0.00171110
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64 0.00000000 0.00000000 0.00000274 0.00000100 0.00000000
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65 0.00000093 0.00000001 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000428 0.00000157 0.00000000
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67 0.00000000 0.00000000 0.00000225 -0.00000612 0.00000000
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68 0.00000001 -0.00000081 0.00000000 0.00000000 0.00171110
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69 0.00000000 0.00000000 0.00000157 -0.00000428 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00403455
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.02166506
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01052929
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01119838
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5 0.00000000 0.00000000 0.00000458 0.00000023 0.00000000
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8 0.00000000 0.00000000 -0.00001606 -0.00000080 0.00000000
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9 0.00000000 0.00000000 -0.00000080 0.00001606 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.01102146
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11 0.00000000 0.00000000 0.00000108 0.00000005 0.00000000
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12 0.00000000 0.00000000 0.00000005 -0.00000108 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00302759
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15 1.22322832 -0.02082457 0.00000000 -0.00000000 0.00000000
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18 -0.00000000 0.00000000 0.06093588 -1.22188705 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 1.22374356
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20 -0.00874673 -0.51377999 -0.00000000 -0.00000000 0.29632361
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21 -0.59326203 0.01009985 -0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.59261145 -0.02955371 0.00000000
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23 0.00874673 0.51377999 0.00000000 0.00000000 0.29632361
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24 0.00000000 -0.00000000 -0.02955371 0.59261145 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59408917
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26 0.00000000 0.00000000 0.00000759 0.00000038 0.00000000
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27 0.00000000 0.00000000 0.00000017 -0.00000340 0.00000000
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28 0.00000002 0.00000088 0.00000000 0.00000000 -0.00170889
|
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29 0.00000000 0.00000000 0.00000340 0.00000017 0.00000000
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30 0.00000102 -0.00000002 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000528 0.00000026 0.00000000
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32 0.00000000 0.00000000 0.00000038 -0.00000759 0.00000000
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33 -0.00000002 -0.00000088 0.00000000 0.00000000 -0.00170889
|
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34 0.00000000 0.00000000 0.00000026 -0.00000528 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00402279
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21718145
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.09783732
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.06658571
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.08737101
|
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40 0.00000000 0.00000000 0.00037889 0.00001890 0.00000000
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41 0.00000000 0.00000000 0.00001890 -0.00037889 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00530823
|
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43 0.00000000 0.00000000 -0.00078158 -0.00003898 0.00000000
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44 0.00000000 0.00000000 -0.00003898 0.00078158 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.01136577
|
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46 0.00000000 0.00000000 0.00021324 0.00001063 0.00000000
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47 0.00000000 0.00000000 0.00001063 -0.00021324 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00311565
|
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49 -0.00000004 -0.00000239 0.00000000 0.00000000 -0.00109406
|
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50 -0.00000277 0.00000005 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00007203 0.00000359 0.00000000
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52 0.00000004 0.00000239 0.00000000 0.00000000 -0.00109406
|
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53 0.00000000 0.00000000 0.00000359 -0.00007203 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00772173
|
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55 0.00000002 0.00000121 0.00000000 0.00000000 -0.00020556
|
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56 0.00000140 -0.00000002 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.00003610 -0.00000180 0.00000000
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58 -0.00000002 -0.00000121 0.00000000 0.00000000 -0.00020556
|
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59 0.00000000 0.00000000 -0.00000180 0.00003610 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00311797
|
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61 0.00000000 0.00000000 0.00023889 0.00001191 0.00000000
|
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62 0.00000000 0.00000000 0.00000533 -0.00010683 0.00000000
|
||
63 -0.00000000 -0.00000002 0.00000000 0.00000000 -0.00158924
|
||
64 0.00000000 0.00000000 0.00010683 0.00000533 0.00000000
|
||
65 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00010710 0.00000534 0.00000000
|
||
67 0.00000000 0.00000000 0.00001191 -0.00023889 0.00000000
|
||
68 0.00000000 0.00000002 0.00000000 0.00000000 -0.00158924
|
||
69 0.00000000 0.00000000 0.00000534 -0.00010710 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00359942
|
||
61 62 63 64 65
|
||
1 -0.33106288 10.26260832 0.00000000 0.00000000 10.47948536
|
||
2 0.08719462 -2.36767898 0.00000000 0.00000000 -2.32220060
|
||
3 0.18117970 -6.69233099 0.00000000 0.00000000 -6.98486541
|
||
4 0.12265057 -2.75166991 0.00000000 0.00000000 -2.74439503
|
||
5 0.00000000 0.00000000 0.03187207 0.00692084 0.00000000
|
||
6 0.00000000 0.00000000 0.00692084 -0.03187207 0.00000000
|
||
7 -0.14052792 0.16035352 0.00000000 0.00000000 -0.45791046
|
||
8 0.00000000 0.00000000 -0.22120846 -0.04803416 0.00000000
|
||
9 0.00000000 0.00000000 -0.04803416 0.22120846 0.00000000
|
||
10 1.12255742 -1.12905917 0.00000000 -0.00000000 3.13552402
|
||
11 0.00000000 0.00000000 0.01544264 0.00335328 0.00000000
|
||
12 0.00000000 0.00000000 0.00335328 -0.01544264 0.00000000
|
||
13 -0.05354678 0.07786797 0.00000000 0.00000000 -0.22265074
|
||
14 0.01712746 -0.39600006 0.00000000 0.00000000 -0.42651363
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00015188 0.00003298 0.00000000
|
||
17 0.01712746 -0.39600006 0.00000000 0.00000000 -0.42651363
|
||
18 0.00000000 0.00000000 0.00003298 -0.00015188 0.00000000
|
||
19 0.00082053 -0.39549897 0.00000000 0.00000000 -0.42847053
|
||
20 -0.02218595 0.65184348 0.00000000 0.00000000 0.69201046
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00011937 -0.00002592 0.00000000
|
||
23 -0.02218595 0.65184348 0.00000000 0.00000000 0.69201046
|
||
24 0.00000000 0.00000000 -0.00002592 0.00011937 0.00000000
|
||
25 -0.00796426 0.65155718 0.00000000 0.00000000 0.69357219
|
||
26 0.00000000 0.00000000 0.12520322 0.02718717 0.00000000
|
||
27 0.00000000 0.00000000 0.01215847 -0.05599258 0.00000000
|
||
28 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
||
29 0.00000000 0.00000000 0.05599258 0.01215847 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.05597788 0.01215528 0.00000000
|
||
32 0.00000000 0.00000000 0.02718717 -0.12520322 0.00000000
|
||
33 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
||
34 0.00000000 0.00000000 0.01215528 -0.05597788 0.00000000
|
||
35 -0.65460803 0.64071663 0.00000000 0.00000000 -1.76973771
|
||
36 -14.75635652 -0.31041248 0.00000000 0.00000000 0.38034611
|
||
37 3.34605967 0.06195369 0.00000000 0.00000000 -0.08144334
|
||
38 9.74583268 0.23092470 0.00000000 0.00000000 -0.24701780
|
||
39 3.90845541 0.05888745 0.00000000 0.00000000 -0.11663915
|
||
40 0.00000000 0.00000000 1.34394701 0.29183045 0.00000000
|
||
41 0.00000000 0.00000000 0.29183045 -1.34394701 0.00000000
|
||
42 -0.02134736 -0.94917996 0.00000000 0.00000000 0.87063288
|
||
43 0.00000000 0.00000000 -8.87552735 -1.92727027 0.00000000
|
||
44 0.00000000 -0.00000000 -1.92727027 8.87552735 0.00000000
|
||
45 0.15336121 6.39155073 0.00000000 0.00000000 -5.63835641
|
||
46 0.00000000 0.00000000 0.65715973 0.14269850 0.00000000
|
||
47 0.00000000 0.00000000 0.14269850 -0.65715973 0.00000000
|
||
48 -0.00952925 -0.45403357 0.00000000 0.00000000 0.43707363
|
||
49 0.58254229 0.00983574 0.00000000 0.00000000 -0.02087684
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00000317 -0.00000069 0.00000000
|
||
52 0.58254229 0.00983574 0.00000000 0.00000000 -0.02087684
|
||
53 0.00000000 0.00000000 -0.00000069 0.00000317 0.00000000
|
||
54 0.58341152 0.01971924 0.00000000 0.00000000 -0.00961464
|
||
55 -0.96404835 -0.02028719 0.00000000 0.00000000 0.02944537
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000253 0.00000055 0.00000000
|
||
58 -0.96404835 -0.02028719 0.00000000 0.00000000 0.02944537
|
||
59 0.00000000 0.00000000 0.00000055 -0.00000253 0.00000000
|
||
60 -0.96481383 -0.02907680 0.00000000 0.00000000 0.01928083
|
||
61 0.00000000 0.00000000 4.97594326 1.08049777 0.00000000
|
||
62 0.00000000 0.00000000 0.48321329 -2.22530947 0.00000000
|
||
63 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
||
64 0.00000000 0.00000000 2.22530947 0.48321329 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 2.22530923 0.48321324 0.00000000
|
||
67 0.00000000 0.00000000 1.08049777 -4.97594326 -0.00000000
|
||
68 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
||
69 0.00000000 0.00000000 0.48321324 -2.22530923 0.00000000
|
||
70 -0.08760985 -3.59979921 0.00000000 -0.00000000 3.14567201
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.52095455 47.85364992 59.80997075
|
||
2 0.00000000 0.00000000 0.52166552 -23.21413659 -28.97284695
|
||
3 0.00000000 0.00000000 1.74021331 -28.14323297 -35.31758008
|
||
4 0.00000000 0.00000000 0.62949190 -13.51556247 -16.75790687
|
||
5 -1.35696775 0.03085481 0.00000000 0.00000000 0.00000000
|
||
6 -0.03085481 -1.35696775 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.27498745 -0.08083941 0.09237595
|
||
8 9.02656942 -0.20524663 0.00000000 0.00000000 0.00000000
|
||
9 0.20524663 9.02656942 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.36671298 0.30073668 -0.34446618
|
||
11 -0.66750322 0.01517772 0.00000000 0.00000000 0.00000000
|
||
12 -0.01517772 -0.66750322 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.63323350 -0.06770211 0.07370634
|
||
14 0.00000000 0.00000000 0.10984888 3.09968875 3.87714079
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000472 -0.00000011 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.10984888 3.09968875 3.87714079
|
||
18 0.00000011 0.00000472 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11533586 3.10771032 3.86934143
|
||
20 0.00000000 0.00000000 -0.17505666 2.88966446 3.61760827
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000370 0.00000008 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.17505666 2.88966446 3.61760827
|
||
24 -0.00000008 -0.00000370 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.17984266 2.87607348 3.63074197
|
||
26 -5.06365248 0.11513761 0.00000000 0.00000000 0.00000000
|
||
27 -0.05149110 -2.26453423 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.09217432 -0.05881131 0.06802668
|
||
29 -2.26453423 0.05149110 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -2.26453476 0.05149112 0.00000000 0.00000000 0.00000000
|
||
32 -0.11513761 -5.06365248 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.09217432 -0.05881131 0.06802668
|
||
34 -0.05149112 -2.26453476 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.67905978 -0.13384202 0.15434602
|
||
36 0.00000000 0.00000000 2.01485714 59.71939906 -47.96263698
|
||
37 0.00000000 0.00000000 -0.37384237 -28.96200341 23.22720214
|
||
38 0.00000000 0.00000000 -1.46438809 -35.15346407 28.34724558
|
||
39 0.00000000 0.00000000 -0.47068194 -16.83743438 13.41491296
|
||
40 0.03889015 -0.00088429 0.00000000 0.00000000 0.00000000
|
||
41 0.00088429 0.03889015 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.52094568 0.05877592 0.10772900
|
||
43 -0.24769997 0.00563222 0.00000000 0.00000000 0.00000000
|
||
44 -0.00563222 -0.24769997 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.26941739 -0.21845867 -0.40152515
|
||
46 0.01926755 -0.00043811 0.00000000 0.00000000 0.00000000
|
||
47 0.00043811 0.01926755 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.26247221 0.05002511 0.08665847
|
||
49 0.00000000 0.00000000 -0.09735814 3.86916623 -3.10984970
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00014827 -0.00000337 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.09735814 3.86916623 -3.10984970
|
||
53 0.00000337 0.00014827 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.10372448 3.87529020 -3.10050205
|
||
55 0.00000000 0.00000000 0.15301111 3.60786437 -2.90236750
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00011897 0.00000271 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.15301111 3.60786437 -2.90236750
|
||
59 -0.00000271 -0.00011897 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.15851992 3.59746244 -2.91813901
|
||
61 0.13774867 -0.00313214 0.00000000 0.00000000 0.00000000
|
||
62 0.00140073 0.06160308 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.80971408 0.04257392 0.07916459
|
||
64 0.06160308 -0.00140073 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.06161820 -0.00140108 0.00000000 0.00000000 0.00000000
|
||
67 0.00313214 0.13774867 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.80971408 0.04257392 0.07916459
|
||
69 0.00140108 0.06161820 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.81147164 0.09699095 0.17970519
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.01080567 -0.02886790 -0.06310860 -0.05315846 0.00000000
|
||
2 0.00495723 0.00919189 -0.23109378 -0.05943414 0.00000000
|
||
3 0.00754881 -0.11905055 2.51131803 0.60232446 0.00000000
|
||
4 0.00271245 0.08524355 -1.94355418 -0.47318850 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03484745
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.73008062
|
||
7 0.00000825 0.02246591 -0.00310334 0.18587028 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.12579137
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 2.63542511
|
||
10 -0.00003024 -0.08083525 0.01122268 -0.67145299 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.07138092
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.49548460
|
||
13 0.00000227 0.03971459 -0.00522372 0.35361588 0.00000000
|
||
14 -0.00071915 0.00134155 -0.02327205 -0.00489825 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00000256 0.00000039 0.00000000
|
||
23 0.96404835 0.02028719 0.00000000 0.00000000 -0.02944537
|
||
24 0.00000000 0.00000000 -0.00000039 -0.00000256 0.00000000
|
||
25 0.96481383 0.02907680 0.00000000 0.00000000 -0.01928083
|
||
26 0.00000000 0.00000000 5.03290703 -0.77287355 0.00000000
|
||
27 0.00000000 0.00000000 0.34563956 2.25078445 0.00000000
|
||
28 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
||
29 0.00000000 0.00000000 2.25078445 -0.34563956 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 2.25078420 -0.34563952 0.00000000
|
||
32 0.00000000 0.00000000 0.77287355 5.03290703 0.00000000
|
||
33 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
||
34 0.00000000 0.00000000 0.34563952 2.25078420 0.00000000
|
||
35 -0.08760985 -3.59979921 0.00000000 0.00000000 3.14567201
|
||
36 0.33106288 -10.26260832 0.00000000 0.00000000 -10.47948535
|
||
37 -0.08719462 2.36767898 0.00000000 0.00000000 2.32220060
|
||
38 -0.18117970 6.69233099 0.00000000 0.00000000 6.98486541
|
||
39 -0.12265057 2.75166991 0.00000000 0.00000000 2.74439503
|
||
40 0.00000000 0.00000000 0.03223693 -0.00495043 0.00000000
|
||
41 0.00000000 0.00000000 0.00495043 0.03223693 0.00000000
|
||
42 -0.14052792 0.16035352 0.00000000 0.00000000 -0.45791046
|
||
43 0.00000000 0.00000000 -0.22374082 0.03435854 0.00000000
|
||
44 0.00000000 0.00000000 -0.03435854 -0.22374082 0.00000000
|
||
45 1.12255742 -1.12905917 0.00000000 0.00000000 3.13552402
|
||
46 0.00000000 0.00000000 0.01561942 -0.00239858 0.00000000
|
||
47 0.00000000 0.00000000 0.00239858 0.01561942 0.00000000
|
||
48 -0.05354678 0.07786797 0.00000000 0.00000000 -0.22265074
|
||
49 -0.01712746 0.39600006 0.00000000 0.00000000 0.42651363
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00015362 0.00002359 0.00000000
|
||
52 -0.01712746 0.39600006 0.00000000 0.00000000 0.42651363
|
||
53 0.00000000 0.00000000 -0.00002359 -0.00015362 0.00000000
|
||
54 -0.00082053 0.39549897 0.00000000 0.00000000 0.42847053
|
||
55 0.02218595 -0.65184348 0.00000000 0.00000000 -0.69201046
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00012074 -0.00001854 0.00000000
|
||
58 0.02218595 -0.65184348 0.00000000 0.00000000 -0.69201046
|
||
59 0.00000000 0.00000000 0.00001854 0.00012074 0.00000000
|
||
60 0.00796426 -0.65155718 0.00000000 0.00000000 -0.69357219
|
||
61 0.00000000 0.00000000 0.12663652 -0.01944682 0.00000000
|
||
62 0.00000000 0.00000000 0.00869688 0.05663358 0.00000000
|
||
63 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
||
64 0.00000000 0.00000000 0.05663358 -0.00869688 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.05661871 -0.00869460 0.00000000
|
||
67 0.00000000 0.00000000 0.01944682 0.12663652 0.00000000
|
||
68 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
||
69 0.00000000 0.00000000 0.00869460 0.05661871 0.00000000
|
||
70 -0.65460803 0.64071663 0.00000000 0.00000000 -1.76973771
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.01485714 59.71939888 47.96263720
|
||
2 0.00000000 0.00000000 0.37384237 -28.96200332 -23.22720225
|
||
3 0.00000000 0.00000000 1.46438809 -35.15346396 -28.34724571
|
||
4 0.00000000 0.00000000 0.47068194 -16.83743433 -13.41491302
|
||
5 -0.03859533 -0.00486066 0.00000000 0.00000000 0.00000000
|
||
6 -0.00486066 0.03859533 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.52094568 -0.05877592 0.10772900
|
||
8 0.24582222 0.03095862 0.00000000 0.00000000 0.00000000
|
||
9 0.03095862 -0.24582222 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.26941739 0.21845867 -0.40152515
|
||
11 -0.01912149 -0.00240814 0.00000000 0.00000000 0.00000000
|
||
12 -0.00240814 0.01912149 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.26247221 -0.05002511 0.08665847
|
||
14 0.00000000 0.00000000 0.09735814 3.86916622 3.10984971
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00014714 0.00001853 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.09735814 3.86916622 3.10984971
|
||
18 0.00001853 -0.00014714 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.10372448 3.87529019 3.10050206
|
||
20 0.00000000 0.00000000 -0.15301111 3.60786436 2.90236752
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00011807 -0.00001487 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.15301111 3.60786436 2.90236752
|
||
24 -0.00001487 0.00011807 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.15851992 3.59746243 2.91813902
|
||
26 -0.13670443 -0.01721643 0.00000000 0.00000000 0.00000000
|
||
27 -0.00769942 0.06113608 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.80971408 -0.04257392 0.07916459
|
||
29 -0.06113608 -0.00769942 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.06115109 -0.00770131 0.00000000 0.00000000 0.00000000
|
||
32 -0.01721643 0.13670443 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.80971408 -0.04257392 0.07916459
|
||
34 -0.00770131 0.06115109 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.81147164 -0.09699095 0.17970519
|
||
36 0.00000000 0.00000000 2.52095455 47.85365015 -59.80997057
|
||
37 0.00000000 0.00000000 -0.52166552 -23.21413670 28.97284686
|
||
38 0.00000000 0.00000000 -1.74021331 -28.14323310 35.31757997
|
||
39 0.00000000 0.00000000 -0.62949190 -13.51556253 16.75790682
|
||
40 1.34668089 0.16959972 0.00000000 0.00000000 0.00000000
|
||
41 0.16959972 -1.34668089 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.27498745 0.08083941 0.09237595
|
||
43 -8.95814110 -1.12817984 0.00000000 0.00000000 0.00000000
|
||
44 -1.12817984 8.95814110 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.36671298 -0.30073667 -0.34446618
|
||
46 0.66244303 0.08342745 0.00000000 0.00000000 0.00000000
|
||
47 0.08342745 -0.66244303 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.63323350 0.06770211 0.07370634
|
||
49 0.00000000 0.00000000 -0.10984888 3.09968877 -3.87714078
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000468 0.00000059 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.10984888 3.09968877 -3.87714078
|
||
53 0.00000059 -0.00000468 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11533586 3.10771034 -3.86934142
|
||
55 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000367 -0.00000046 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826
|
||
59 -0.00000046 0.00000367 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.17984266 2.87607350 -3.63074196
|
||
61 5.02526611 0.63287727 0.00000000 0.00000000 0.00000000
|
||
62 0.28303132 -2.24736732 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668
|
||
64 2.24736732 0.28303132 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 2.24736785 0.28303139 0.00000000 0.00000000 0.00000000
|
||
67 0.63287727 -5.02526611 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668
|
||
69 0.28303139 -2.24736785 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.67905978 0.13384202 0.15434602
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993989
|
||
2 0.04546432
|
||
3 0.24131858
|
||
4 0.35191128
|
||
5 0.47832879
|
||
6 0.47832879
|
||
7 0.48586279
|
||
8 0.54471057
|
||
9 0.54471057
|
||
10 0.55810410
|
||
11 1.12604615
|
||
12 1.22008305
|
||
13 1.82324097
|
||
14 1.82547726
|
||
15 1.82547726
|
||
16 1.89450100
|
||
17 1.89450100
|
||
18 1.91470871
|
||
19 2.06814920
|
||
20 2.06814920
|
||
21 2.06815063
|
||
22 2.06815063
|
||
23 2.06960905
|
||
24 2.11293697
|
||
25 2.11293697
|
||
26 2.11293697
|
||
27 2.11293697
|
||
28 2.11419960
|
||
29 3.05726636
|
||
30 3.13279303
|
||
31 4.42364165
|
||
32 4.43068711
|
||
33 4.43068711
|
||
34 4.47910015
|
||
35 4.47910015
|
||
36 4.50320315
|
||
37 6.05502064
|
||
38 6.05502064
|
||
39 6.05502150
|
||
40 6.05502150
|
||
41 6.05502193
|
||
42 6.05502193
|
||
43 6.05506615
|
||
44 6.08672663
|
||
45 6.08672663
|
||
46 6.08672748
|
||
47 6.08672748
|
||
48 6.08672780
|
||
49 6.08672780
|
||
50 6.08677106
|
||
51 8.12086393
|
||
52 8.12086393
|
||
53 8.12086472
|
||
54 8.12086472
|
||
55 8.12149175
|
||
56 8.16501060
|
||
57 8.16501060
|
||
58 8.16501117
|
||
59 8.16501117
|
||
60 8.16562336
|
||
61 9.63737835
|
||
62 9.68511176
|
||
63 9.70015624
|
||
64 9.70015624
|
||
65 9.71414618
|
||
66 9.74326244
|
||
67 9.74326244
|
||
68 9.75615225
|
||
69 22.39649713
|
||
70 22.45163943
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993989
|
||
2 0.04546432
|
||
3 0.24131858
|
||
4 0.35191128
|
||
5 0.47832879
|
||
6 0.47832879
|
||
7 0.48586279
|
||
8 0.54471057
|
||
9 0.54471057
|
||
10 0.55810410
|
||
11 1.12604615
|
||
12 1.22008305
|
||
13 1.82324097
|
||
14 1.82547726
|
||
15 1.82547726
|
||
16 1.89450100
|
||
17 1.89450100
|
||
18 1.91470871
|
||
19 2.06814920
|
||
20 2.06814920
|
||
21 2.06815063
|
||
22 2.06815063
|
||
23 2.06960905
|
||
24 2.11293697
|
||
25 2.11293697
|
||
26 2.11293697
|
||
27 2.11293697
|
||
28 2.11419960
|
||
29 3.05726636
|
||
30 3.13279303
|
||
31 4.42364165
|
||
32 4.43068711
|
||
33 4.43068711
|
||
34 4.47910015
|
||
35 4.47910015
|
||
36 4.50320315
|
||
37 6.05502064
|
||
38 6.05502064
|
||
39 6.05502150
|
||
40 6.05502150
|
||
41 6.05502193
|
||
42 6.05502193
|
||
43 6.05506615
|
||
44 6.08672663
|
||
45 6.08672663
|
||
46 6.08672748
|
||
47 6.08672748
|
||
48 6.08672780
|
||
49 6.08672780
|
||
50 6.08677106
|
||
51 8.12086393
|
||
52 8.12086393
|
||
53 8.12086472
|
||
54 8.12086472
|
||
55 8.12149175
|
||
56 8.16501060
|
||
57 8.16501060
|
||
58 8.16501117
|
||
59 8.16501117
|
||
60 8.16562336
|
||
61 9.63737835
|
||
62 9.68511176
|
||
63 9.70015624
|
||
64 9.70015624
|
||
65 9.71414618
|
||
66 9.74326244
|
||
67 9.74326244
|
||
68 9.75615225
|
||
69 22.39649713
|
||
70 22.45163943
|
||
|
||
Total CPU time for UHF = 1.481 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.815 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 | 0.546259 | 14.864462 |
|
||
| 2 | 0.546278 | 14.864984 |
|
||
| 3 | 0.784139 | 21.337521 |
|
||
| 4 | 0.784280 | 21.341348 |
|
||
| 5 | 0.856514 | 23.306924 |
|
||
| 6 | 0.857007 | 23.320349 |
|
||
| 7 | 1.029517 | 28.014586 |
|
||
| 8 | 1.035099 | 28.166480 |
|
||
| 9 | 1.039248 | 28.279377 |
|
||
| 10 | 1.039248 | 28.279377 |
|
||
| 11 | 1.043195 | 28.386779 |
|
||
| 12 | 1.043195 | 28.386779 |
|
||
| 13 | 1.045286 | 28.443675 |
|
||
| 14 | 1.045286 | 28.443675 |
|
||
| 15 | 1.045310 | 28.444340 |
|
||
| 16 | 1.045310 | 28.444340 |
|
||
| 17 | 1.072757 | 29.191192 |
|
||
| 18 | 1.074390 | 29.235649 |
|
||
| 19 | 1.702698 | 46.332785 |
|
||
| 20 | 1.702710 | 46.333096 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.604057 -13.604057| 0.011409 0.011409| 0.964499 0.964499| -13.593053 -13.593053|
|
||
| 2| 1.237147 1.237147| -0.732384 -0.732384| 0.983045 0.983045| 0.517181 0.517181|
|
||
| 3| 6.566613 6.566613| -0.195421 -0.195421| 0.993173 0.993173| 6.372526 6.372526|
|
||
| 4| 9.575994 9.575994| -0.910193 -0.910193| 0.971678 0.971678| 8.691578 8.691578|
|
||
| 5| 13.015989 13.015989| -0.282526 -0.282526| 0.990818 0.990818| 12.736057 12.736057|
|
||
| 6| 13.015989 13.015989| -0.282526 -0.282526| 0.990818 0.990818| 12.736057 12.736057|
|
||
| 7| 13.221000 13.221000| -0.353350 -0.353350| 0.987852 0.987852| 12.871943 12.871943|
|
||
| 8| 14.822330 14.822330| -0.564981 -0.564981| 0.978781 0.978781| 14.269337 14.269337|
|
||
| 9| 14.822330 14.822330| -0.564981 -0.564981| 0.978781 0.978781| 14.269337 14.269337|
|
||
| 10| 15.186786 15.186786| -0.576292 -0.576292| 0.968249 0.968249| 14.628792 14.628792|
|
||
| 11| 30.641277 30.641277| -0.550853 -0.550853| 0.627255 0.627255| 30.295751 30.295751|
|
||
| 12| 33.200151 33.200151| -0.316231 -0.316231| 0.406930 0.406930| 33.071467 33.071467|
|
||
| 13| 49.612914 49.612914| -0.843747 -0.843747| 0.941045 0.941045| 48.818910 48.818910|
|
||
| 14| 49.673766 49.673766| -0.845371 -0.845371| 0.948119 0.948119| 48.872254 48.872254|
|
||
| 15| 49.673766 49.673766| -0.845371 -0.845371| 0.948119 0.948119| 48.872254 48.872254|
|
||
| 16| 51.551998 51.551998| -1.041032 -1.041032| 0.932777 0.932777| 50.580948 50.580948|
|
||
| 17| 51.551998 51.551998| -1.041032 -1.041032| 0.932777 0.932777| 50.580948 50.580948|
|
||
| 18| 52.101878 52.101878| -0.949737 -0.949737| 0.558870 0.558870| 51.571099 51.571099|
|
||
| 19| 56.277206 56.277206| -0.555677 -0.555677| 0.955743 0.955743| 55.746121 55.746121|
|
||
| 20| 56.277206 56.277206| -0.555677 -0.555677| 0.955743 0.955743| 55.746121 55.746121|
|
||
| 21| 56.277245 56.277245| -0.555780 -0.555780| 0.953713 0.953713| 55.747190 55.747190|
|
||
| 22| 56.277245 56.277245| -0.555780 -0.555780| 0.953713 0.953713| 55.747190 55.747190|
|
||
| 23| 56.316931 56.316931| -0.553457 -0.553457| 0.918824 0.918824| 55.808401 55.808401|
|
||
| 24| 57.495943 57.495943| -0.655556 -0.655556| 0.950985 0.950985| 56.872520 56.872520|
|
||
| 25| 57.495943 57.495943| -0.655556 -0.655556| 0.950985 0.950985| 56.872520 56.872520|
|
||
| 26| 57.495943 57.495943| -0.665723 -0.665723| 0.942220 0.942220| 56.868686 56.868686|
|
||
| 27| 57.495943 57.495943| -0.665723 -0.665723| 0.942220 0.942220| 56.868686 56.868686|
|
||
| 28| 57.530301 57.530301| -0.667344 -0.667344| 0.939742 0.939742| 56.903170 56.903170|
|
||
| 29| 83.192455 83.192455| 0.445773 0.445773| 0.731088 0.731088| 83.518354 83.518354|
|
||
| 30| 85.247641 85.247641| 0.271338 0.271338| 0.719352 0.719352| 85.442828 85.442828|
|
||
| 31| 120.373421 120.373421| -0.705215 -0.705215| 0.792269 0.792269| 119.814701 119.814701|
|
||
| 32| 120.565137 120.565137| -0.800896 -0.800896| 0.589941 0.589941| 120.092656 120.092656|
|
||
| 33| 120.565137 120.565137| -0.800896 -0.800896| 0.589941 0.589941| 120.092656 120.092656|
|
||
| 34| 121.882523 121.882523| -0.766587 -0.766587| 0.848246 0.848246| 121.232269 121.232269|
|
||
| 35| 121.882523 121.882523| -0.766587 -0.766587| 0.848246 0.848246| 121.232269 121.232269|
|
||
| 36| 122.538399 122.538399| -0.829389 -0.829389| 0.665536 0.665536| 121.986411 121.986411|
|
||
| 37| 164.765504 164.765504| -0.761597 -0.761597| 0.959971 0.959971| 164.034393 164.034393|
|
||
| 38| 164.765504 164.765504| -0.761597 -0.761597| 0.959971 0.959971| 164.034393 164.034393|
|
||
| 39| 164.765527 164.765527| -0.761235 -0.761235| 0.959957 0.959957| 164.034775 164.034775|
|
||
| 40| 164.765527 164.765527| -0.761235 -0.761235| 0.959957 0.959957| 164.034775 164.034775|
|
||
| 41| 164.765539 164.765539| -0.760799 -0.760799| 0.959927 0.959927| 164.035228 164.035228|
|
||
| 42| 164.765539 164.765539| -0.760799 -0.760799| 0.959927 0.959927| 164.035228 164.035228|
|
||
| 43| 164.766742 164.766742| -0.760625 -0.760625| 0.959912 0.959912| 164.036609 164.036609|
|
||
| 44| 165.628268 165.628268| -0.799987 -0.799987| 0.957854 0.957854| 164.861997 164.861997|
|
||
| 45| 165.628268 165.628268| -0.799987 -0.799987| 0.957854 0.957854| 164.861997 164.861997|
|
||
| 46| 165.628291 165.628291| -0.799624 -0.799624| 0.957839 0.957839| 164.862381 164.862381|
|
||
| 47| 165.628291 165.628291| -0.799624 -0.799624| 0.957839 0.957839| 164.862381 164.862381|
|
||
| 48| 165.628300 165.628300| -0.799358 -0.799358| 0.957455 0.957455| 164.862951 164.862951|
|
||
| 49| 165.628300 165.628300| -0.799358 -0.799358| 0.957455 0.957455| 164.862951 164.862951|
|
||
| 50| 165.629477 165.629477| -0.798664 -0.798664| 0.956221 0.956221| 164.865778 164.865778|
|
||
| 51| 220.979963 220.979963| -2.227301 -2.227301| 0.868002 0.868002| 219.046662 219.046662|
|
||
| 52| 220.979963 220.979963| -2.227301 -2.227301| 0.868002 0.868002| 219.046662 219.046662|
|
||
| 53| 220.979985 220.979985| -2.212679 -2.212679| 0.849137 0.849137| 219.101118 219.101118|
|
||
| 54| 220.979985 220.979985| -2.212679 -2.212679| 0.849137 0.849137| 219.101118 219.101118|
|
||
| 55| 220.997047 220.997047| -2.221576 -2.221576| 0.860188 0.860188| 219.086074 219.086074|
|
||
| 56| 222.181255 222.181255| -2.321263 -2.321263| 0.861565 0.861565| 220.181337 220.181337|
|
||
| 57| 222.181255 222.181255| -2.321263 -2.321263| 0.861565 0.861565| 220.181337 220.181337|
|
||
| 58| 222.181271 222.181271| -2.312757 -2.312757| 0.860413 0.860413| 220.191345 220.191345|
|
||
| 59| 222.181271 222.181271| -2.312757 -2.312757| 0.860413 0.860413| 220.191345 220.191345|
|
||
| 60| 222.197929 222.197929| -2.308985 -2.308985| 0.856556 0.856556| 220.220154 220.220154|
|
||
| 61| 262.246422 262.246422| -2.743804 -2.743804| 0.891210 0.891210| 259.801117 259.801117|
|
||
| 62| 263.545315 263.545315| -2.226611 -2.226611| 0.909581 0.909581| 261.520032 261.520032|
|
||
| 63| 263.954696 263.954696| -1.703860 -1.703860| 0.928898 0.928898| 262.371984 262.371984|
|
||
| 64| 263.954696 263.954696| -1.703860 -1.703860| 0.928898 0.928898| 262.371984 262.371984|
|
||
| 65| 264.335382 264.335382| -2.350576 -2.350576| 0.905731 0.905731| 262.206391 262.206391|
|
||
| 66| 265.127675 265.127675| -1.771916 -1.771916| 0.925956 0.925956| 263.486959 263.486959|
|
||
| 67| 265.127675 265.127675| -1.771916 -1.771916| 0.925956 0.925956| 263.486959 263.486959|
|
||
| 68| 265.478425 265.478425| -1.858013 -1.858013| 0.922190 0.922190| 263.764983 263.764983|
|
||
| 69| 609.439729 609.439729| -0.955783 -0.955783| 0.966067 0.966067| 608.516378 608.516378|
|
||
| 70| 610.940227 610.940227| -1.011760 -1.011760| 0.961956 0.961956| 609.966959 609.966959|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.593053 eV
|
||
UG0W0 LUMO energy: 0.517181 eV
|
||
UG0W0 HOMO-LUMO gap : 14.110234 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028189 au
|
||
RPA@UG0W0 correlation energy: -0.028290 au
|
||
GM@UG0W0 total energy : -1.054027 au
|
||
GM@UG0W0 correlation energy: -0.054128 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.379622 | 10.330040 |
|
||
| 2 | 0.379673 | 10.331438 |
|
||
| 3 | 0.478142 | 13.010913 |
|
||
| 4 | 0.478548 | 13.021961 |
|
||
| 5 | 0.587742 | 15.993279 |
|
||
| 6 | 0.595480 | 16.203848 |
|
||
| 7 | 0.606622 | 16.507024 |
|
||
| 8 | 0.606622 | 16.507024 |
|
||
| 9 | 0.610915 | 16.623856 |
|
||
| 10 | 0.610915 | 16.623856 |
|
||
| 11 | 0.714091 | 19.431407 |
|
||
| 12 | 0.714607 | 19.445439 |
|
||
| 13 | 0.889141 | 24.194764 |
|
||
| 14 | 0.889286 | 24.198705 |
|
||
| 15 | 0.892546 | 24.287412 |
|
||
| 16 | 0.892546 | 24.287412 |
|
||
| 17 | 0.892551 | 24.287548 |
|
||
| 18 | 0.892551 | 24.287548 |
|
||
| 19 | 1.246340 | 33.914634 |
|
||
| 20 | 1.246342 | 33.914702 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.281983 0.079514 0.020126
|
||
3 0.000000 -0.000000 -0.109556 0.012003 0.003826
|
||
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.258222 1.583123 0.620312
|
||
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 -0.000000 0.000000 0.000000
|
||
9 -1.302929 -0.291675 0.000000 1.782698 0.726052
|
||
10 -0.291675 1.302929 -0.000000 1.782698 0.726052
|
||
11 0.000000 0.000000 0.371204 0.137793 0.065598
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
14 -0.000000 0.000000 -0.010470 0.000110 0.000065
|
||
15 0.011907 -0.005017 -0.000000 0.000167 0.000099
|
||
16 -0.005017 -0.011907 0.000000 0.000167 0.000099
|
||
17 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
19 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
20 -0.000000 -0.000000 0.009649 0.000093 0.000077
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.330040 eV f = 0.0000 <S**2> = 0.2712
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.696985
|
||
1A -> 3A = -0.112379
|
||
1B -> 2B = -0.696985
|
||
1B -> 3B = 0.112379
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.331438 eV f = 0.0201 <S**2> = 0.2783
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697499
|
||
1A -> 3A = -0.106740
|
||
1B -> 2B = 0.697499
|
||
1B -> 3B = -0.106740
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.010913 eV f = 0.0038 <S**2> = 0.9462
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.104081
|
||
1A -> 3A = 0.693281
|
||
1B -> 2B = 0.104081
|
||
1B -> 3B = 0.693281
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.021961 eV f = 0.0000 <S**2> = 0.9455
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.110509
|
||
1A -> 3A = -0.692479
|
||
1B -> 2B = 0.110509
|
||
1B -> 3B = 0.692479
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.993279 eV f = 0.6203 <S**2> = 0.9387
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.420242
|
||
1A -> 7A = -0.547604
|
||
1A -> 10A = 0.135906
|
||
1B -> 4B = 0.420242
|
||
1B -> 7B = 0.547604
|
||
1B -> 10B = -0.135906
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.203848 eV f = 0.0000 <S**2> = 0.9386
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.430299
|
||
1A -> 7A = 0.540212
|
||
1A -> 10A = -0.137017
|
||
1B -> 4B = 0.430299
|
||
1B -> 7B = 0.540212
|
||
1B -> 10B = -0.137017
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.507024 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.703889
|
||
1B -> 5B = 0.220488
|
||
1B -> 6B = -0.671235
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.507024 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.703889
|
||
1B -> 5B = -0.671235
|
||
1B -> 6B = -0.220488
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.623856 eV f = 0.7261 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.705275
|
||
1B -> 5B = -0.121289
|
||
1B -> 6B = 0.695994
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.623856 eV f = 0.7261 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.705275
|
||
1B -> 5B = 0.695994
|
||
1B -> 6B = 0.121289
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.431407 eV f = 0.0656 <S**2> = 0.8539
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.564343
|
||
1A -> 7A = 0.410715
|
||
1B -> 4B = 0.564343
|
||
1B -> 7B = -0.410715
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.445439 eV f = 0.0000 <S**2> = 0.8584
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.556741
|
||
1A -> 7A = 0.419727
|
||
1A -> 10A = -0.104432
|
||
1B -> 4B = -0.556741
|
||
1B -> 7B = 0.419727
|
||
1B -> 10B = -0.104432
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.194764 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.170612
|
||
1A -> 10A = 0.683835
|
||
1B -> 7B = 0.170612
|
||
1B -> 10B = 0.683835
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.198705 eV f = 0.0001 <S**2> = 0.9962
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.166650
|
||
1A -> 10A = -0.684768
|
||
1B -> 7B = 0.166650
|
||
1B -> 10B = 0.684768
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.287412 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.184049
|
||
1A -> 9A = -0.682582
|
||
1B -> 8B = -0.694906
|
||
1B -> 9B = 0.129989
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.287412 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.682582
|
||
1A -> 9A = 0.184049
|
||
1B -> 8B = 0.129989
|
||
1B -> 9B = 0.694906
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.287548 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.169987
|
||
1A -> 9A = -0.686262
|
||
1B -> 8B = 0.697473
|
||
1B -> 9B = -0.115682
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.287548 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.686262
|
||
1A -> 9A = 0.169987
|
||
1B -> 8B = -0.115682
|
||
1B -> 9B = -0.697473
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.914634 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704504
|
||
1B -> 11B = -0.704505
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.914702 eV f = 0.0001 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704513
|
||
1B -> 11B = -0.704513
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.162307
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9998987775
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.512 seconds
|
||
|
||
Total CPU time for QuAcK = 18.539 seconds
|
||
|