2740 lines
198 KiB
Plaintext
2740 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000102 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.546201 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 5.2912331513
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------------------
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Nuclear repulsion energy = 0.1889918610
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
|
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
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Exponents Contraction
|
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
|
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.084 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 | -0.8303626701 | -0.4133089675 | 1.000000 |
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| 2 | -0.8785789321 | -0.4093958285 | 0.065955 |
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||
| 3 | -0.9398734752 | -0.4838116050 | 0.075046 |
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||
| 4 | -0.9848503005 | -0.5604446792 | 0.043596 |
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||
| 5 | -0.9974242965 | -0.5977609694 | 0.017939 |
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||
| 6 | -0.9997285841 | -0.6130519860 | 0.006873 |
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||
| 7 | -1.0001080350 | -0.6193508280 | 0.002677 |
|
||
| 8 | -1.0001696145 | -0.6219744066 | 0.001140 |
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||
| 9 | -1.0001796693 | -0.6230689249 | 0.000480 |
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||
| 10 | -1.0001813250 | -0.6235244946 | 0.000201 |
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||
| 11 | -1.0001815995 | -0.6237135391 | 0.000083 |
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||
| 12 | -1.0001816452 | -0.6237917693 | 0.000035 |
|
||
| 13 | -1.0001816528 | -0.6238240696 | 0.000014 |
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||
| 14 | -1.0001816541 | -0.6238373824 | 0.000006 |
|
||
| 15 | -1.0001816543 | -0.6238428619 | 0.000002 |
|
||
| 16 | -1.0001816543 | -0.6238451147 | 0.000001 |
|
||
| 17 | -1.0001816543 | -0.6238460403 | 0.000000 |
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||
| 18 | -1.0001816543 | -0.6238464203 | 0.000000 |
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||
| 19 | -1.0001816543 | -0.6238465762 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3786087642 au
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One-electron a energy: -0.6893043821 au
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||
One-electron b energy: -0.6893043821 au
|
||
Kinetic energy: 0.9974126930 au
|
||
Kinetic a energy: 0.4987063465 au
|
||
Kinetic b energy: 0.4987063465 au
|
||
Potential energy: -2.3760214572 au
|
||
Potential a energy: -1.1880107286 au
|
||
Potential b energy: -1.1880107286 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1894352489 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1894352489 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8132818251 au
|
||
Hartree aa energy: 0.3119232881 au
|
||
Hartree ab energy: 0.1894352489 au
|
||
Hartree bb energy: 0.3119232881 au
|
||
Exchange energy: -0.6238465762 au
|
||
Exchange a energy: -0.3119232881 au
|
||
Exchange b energy: -0.3119232881 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1891735153 au
|
||
Nuclear repulsion: 0.1889918610 au
|
||
UHF energy: -1.0001816543 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.602132 eV
|
||
UHF LUMO a energy: 1.339753 eV
|
||
UHF HOMOa-LUMOa gap: 14.941885 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.602132 eV
|
||
UHF LUMO b energy: 1.339753 eV
|
||
UHF HOMOb-LUMOb gap : 14.941885 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.227666
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.990624
|
||
-------------------------------------------------
|
||
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 0.01856401 0.73163825 0.05936252 -0.01034437 -0.16208080
|
||
2 -0.00190137 0.02059080 -0.00853150 0.37980957 -0.04375167
|
||
3 -0.00702019 -0.77646665 -0.01884103 -3.12809152 0.23995645
|
||
4 -0.00186146 0.88170072 0.29937551 1.96100678 -0.12108308
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632
|
||
14 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00003913 0.00881369 -0.00389860 0.02677193 -0.00590137
|
||
20 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00087154 0.07824538 0.01053756 0.33750860 -0.01016373
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00015912 -0.00391610 0.05192032 -0.10065792 0.61312647
|
||
36 1.00942440 -0.09933053 -0.09448312 0.02588561 -0.12682569
|
||
37 -0.00504075 0.00616216 -0.25398963 0.00554527 -0.04619997
|
||
38 -0.00702912 -0.08430312 2.68972183 0.01815247 0.19473215
|
||
39 -0.00236149 -0.02136270 -2.11402978 -0.28131247 0.00247221
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00041579 -0.00497020 -0.05495142 0.04407886 -0.50782491
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00150730 0.01270995 0.19742033 -0.16977987 1.83506209
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00072443 -0.01683441 -0.11066942 0.08771729 -1.08775941
|
||
49 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00069063 0.00173717 -0.02476418 0.00484800 -0.00444688
|
||
55 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00090472 0.00704531 -0.28220049 -0.01229375 -0.01234707
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00061360 -0.00651418 -0.07994409 0.06529024 -0.73701404
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07671606
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10522519
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71459504
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.63044524
|
||
5 0.12488754 -0.25973949 0.09952311 0.73261683 0.00000000
|
||
6 -0.25973949 -0.12488754 0.73261683 -0.09952311 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.61193903
|
||
8 -0.45512581 0.94656474 -0.36245196 -2.66810794 0.00000000
|
||
9 0.94656474 0.45512581 -2.66810794 0.36245196 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.22599937
|
||
11 0.22688586 -0.47187426 0.19621405 1.44438525 0.00000000
|
||
12 -0.47187426 -0.22688586 1.44438525 -0.19621405 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.32840585
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00095189 0.00197972 0.00011570 0.00085172 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
|
||
18 0.00197972 0.00095189 0.00085172 -0.00011570 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01021396
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00422811 -0.00879357 -0.00052212 -0.00384350 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
|
||
24 -0.00879357 -0.00422811 -0.00384350 0.00052212 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03838820
|
||
26 0.18268372 -0.37994323 0.14510380 1.06814872 0.00000000
|
||
27 -0.16991578 -0.08169864 0.47769063 -0.06489239 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
|
||
29 0.08169864 -0.16991578 0.06489239 0.47769063 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08210552 -0.17076200 0.06484542 0.47734488 0.00000000
|
||
32 -0.37994323 -0.18268372 1.06814872 -0.14510380 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
|
||
34 -0.17076200 -0.08210552 0.47734488 -0.06484542 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.88638059
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12725731
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12095000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.78847323
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63736211
|
||
40 0.30027824 -0.62451478 -0.03038222 -0.22365183 0.00000000
|
||
41 -0.62451478 -0.30027824 -0.22365183 0.03038222 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44642350
|
||
43 -1.08424663 2.25500205 0.10933686 0.80485854 0.00000000
|
||
44 2.25500205 1.08424663 0.80485854 -0.10933686 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60282042
|
||
46 0.60897718 -1.26654282 -0.06892792 -0.50739728 0.00000000
|
||
47 -1.26654282 -0.60897718 -0.50739728 0.06892792 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.05776012
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00035576 -0.00073989 0.00034057 0.00250703 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
|
||
53 -0.00073989 -0.00035576 0.00250703 -0.00034057 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01272474
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00162307 0.00337565 -0.00157751 -0.01161249 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
|
||
59 0.00337565 0.00162307 -0.01161249 0.00157751 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916867
|
||
61 0.43715989 -0.90919946 -0.04401089 -0.32397617 0.00000000
|
||
62 -0.40660636 -0.19550385 -0.14488655 0.01968227 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
|
||
64 0.19550385 -0.40660636 -0.01968227 -0.14488655 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.19566136 -0.40693395 -0.01953912 -0.14383280 0.00000000
|
||
67 -0.90919946 -0.43715989 -0.32397617 0.04401089 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
|
||
69 -0.40693395 -0.19566136 -0.14383280 0.01953912 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64317085
|
||
11 12 13 14 15
|
||
1 1.06626063 2.79812164 0.00000000 0.00000000 0.23339707
|
||
2 0.41694867 1.22113311 0.00000000 0.00000000 0.06759358
|
||
3 -2.29655955 -6.31434421 0.00000000 0.00000000 -0.44824600
|
||
4 0.06730343 0.65568530 0.00000000 0.00000000 -0.07979254
|
||
5 0.00000000 0.00000000 0.62136476 -0.46258371 0.00000000
|
||
6 0.00000000 0.00000000 -0.46258371 -0.62136476 0.00000000
|
||
7 0.00612360 -0.01302995 0.00000000 0.00000000 0.77430536
|
||
8 0.00000000 0.00000000 -2.34161626 1.74324908 0.00000000
|
||
9 0.00000000 0.00000000 1.74324908 2.34161626 0.00000000
|
||
10 -0.01035564 0.04498523 0.00000000 0.00000000 -2.94985000
|
||
11 0.00000000 0.00000000 0.39784974 -0.29618482 0.00000000
|
||
12 0.00000000 0.00000000 -0.29618482 -0.39784974 0.00000000
|
||
13 0.03428914 0.03674791 0.00000000 0.00000000 0.41296916
|
||
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.04583976
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55 0.00000000 0.00000000 -0.00048139 -0.51636660 0.25833433
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56 0.00000000 0.00000000 -0.59624879 0.00055586 0.00000000
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57 0.58370591 -0.08834290 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.00048139 0.51636660 0.25833433
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59 0.08834290 0.58370591 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.50214529
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61 0.00253863 -0.00038422 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000002 0.00002245 -0.01332670
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69 0.00015674 0.00103560 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02558940
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.53944466
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.20815080
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.30083226
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.09591381
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8 0.00000000 0.00000000 0.00392802 -0.02145140 0.00000000
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9 0.00000000 0.00000000 0.02145140 0.00392802 0.00000000
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11 0.00000000 0.00000000 -0.00101492 0.00554258 0.00000000
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18 0.00000000 0.00000000 1.19157395 0.21819230 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 1.03239420
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20 0.00332248 0.51383749 0.00000000 0.00000000 0.24973724
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21 0.59332843 -0.00383647 0.00000000 0.00000000 0.00000000
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23 -0.00332248 -0.51383749 0.00000000 0.00000000 0.24973724
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.53278465
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26 0.00000000 0.00000000 -0.00132545 0.00723844 0.00000000
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27 0.00000000 0.00000000 -0.00323713 -0.00059276 0.00000000
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28 -0.00000015 -0.00002378 0.00000000 0.00000000 -0.08735653
|
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29 0.00000000 0.00000000 -0.00059276 0.00323713 0.00000000
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30 -0.00002746 0.00000018 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.00065471 0.00357544 0.00000000
|
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32 0.00000000 0.00000000 -0.00723844 -0.00132545 0.00000000
|
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33 0.00000015 0.00002378 0.00000000 0.00000000 -0.08735653
|
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34 0.00000000 0.00000000 -0.00357544 -0.00065471 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.21360209
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.86087679
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.33715444
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.44868151
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.19513037
|
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40 0.00000000 0.00000000 0.00793042 -0.04330894 0.00000000
|
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41 0.00000000 0.00000000 0.04330894 0.00793042 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.25225656
|
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43 0.00000000 0.00000000 -0.01805770 0.09861521 0.00000000
|
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44 0.00000000 0.00000000 -0.09861521 -0.01805770 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.64717716
|
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46 0.00000000 0.00000000 0.00472728 -0.02581626 0.00000000
|
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47 0.00000000 0.00000000 0.02581626 0.00472728 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.17715646
|
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49 0.00006080 0.00940259 0.00000000 0.00000000 0.33681728
|
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50 0.01085717 -0.00007020 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.03102153 -0.16941225 0.00000000
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52 -0.00006080 -0.00940259 0.00000000 0.00000000 0.33681728
|
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53 0.00000000 0.00000000 0.16941225 0.03102153 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.63658428
|
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55 -0.00003029 -0.00468471 0.00000000 0.00000000 -0.15034620
|
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56 -0.00540944 0.00003498 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.01547231 0.08449614 0.00000000
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58 0.00003029 0.00468471 0.00000000 0.00000000 -0.15034620
|
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59 0.00000000 0.00000000 -0.08449614 -0.01547231 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.35147161
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61 0.00000000 0.00000000 0.00593186 -0.03239462 0.00000000
|
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62 0.00000000 0.00000000 0.01448731 0.00265281 0.00000000
|
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63 0.00000028 0.00004264 0.00000000 0.00000000 -0.09800469
|
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64 0.00000000 0.00000000 0.00265281 -0.01448731 0.00000000
|
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65 0.00004923 -0.00000032 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.00282443 -0.01542456 0.00000000
|
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67 0.00000000 0.00000000 0.03239462 0.00593186 0.00000000
|
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68 -0.00000028 -0.00004264 0.00000000 0.00000000 -0.09800469
|
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69 0.00000000 0.00000000 0.01542456 0.00282443 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.23771821
|
||
61 62 63 64 65
|
||
1 -4.24748980 -0.00000000 0.00000000 -13.41439984 0.00000000
|
||
2 1.02077321 0.00000000 -0.00000000 2.99766637 -0.00000000
|
||
3 2.69622823 0.00000000 -0.00000000 8.90591208 -0.00000000
|
||
4 1.17867515 0.00000000 -0.00000000 3.54754551 -0.00000000
|
||
5 0.00000000 0.24856636 0.09024592 0.00000000 0.18258788
|
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6 0.00000000 -0.09024592 0.24856636 0.00000000 -1.32476942
|
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7 -0.13354564 0.00000000 0.00000000 0.10897894 0.00000000
|
||
8 0.00000000 -1.76970188 -0.64251804 0.00000000 -1.20852196
|
||
9 0.00000000 0.64251804 -1.76970188 -0.00000000 8.76845141
|
||
10 0.81569840 0.00000000 0.00000000 -0.58093587 -0.00000000
|
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11 0.00000000 0.11375742 0.04130142 0.00000000 0.09019303
|
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12 0.00000000 -0.04130142 0.11375742 0.00000000 -0.65439703
|
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13 -0.07449349 0.00000000 0.00000000 0.07988773 0.00000000
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14 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.01468727 0.00533245 0.00000000 -0.00061701
|
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17 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
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18 0.00000000 -0.00533245 0.01468727 0.00000000 0.00447671
|
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19 0.20256863 0.00000000 0.00000000 0.49760880 0.00000000
|
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20 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.01235661 -0.00448626 0.00000000 0.00052112
|
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23 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
||
24 0.00000000 0.00448626 -0.01235661 0.00000000 -0.00378101
|
||
25 -0.28893600 0.00000000 0.00000000 -0.85027116 0.00000000
|
||
26 0.00000000 1.01059762 0.36691332 0.00000000 0.67706451
|
||
27 0.00000000 -0.16408863 0.45195300 0.00000000 -2.19691575
|
||
28 -0.19072174 0.00000000 0.00000000 0.12821857 0.00000000
|
||
29 0.00000000 0.45195300 0.16408863 0.00000000 0.30279245
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.44797298 0.16264362 0.00000000 0.30295381
|
||
32 0.00000000 -0.36691332 1.01059762 0.00000000 -4.91245295
|
||
33 -0.19072174 0.00000000 0.00000000 0.12821857 0.00000000
|
||
34 0.00000000 -0.16264362 0.44797298 0.00000000 -2.19808650
|
||
35 -0.45211473 0.00000000 0.00000000 0.30744965 0.00000000
|
||
36 -14.20998198 0.00000000 -0.00000000 3.94161948 -0.00000000
|
||
37 3.20629062 0.00000000 0.00000000 -0.82245757 0.00000000
|
||
38 9.39804411 0.00000000 0.00000000 -2.70623743 0.00000000
|
||
39 3.76411893 0.00000000 0.00000000 -1.00751815 0.00000000
|
||
40 0.00000000 1.25633680 0.45613279 0.00000000 -0.04760176
|
||
41 0.00000000 -0.45613279 1.25633680 0.00000000 0.34537537
|
||
42 0.05273255 0.00000000 0.00000000 0.52119480 0.00000000
|
||
43 0.00000000 -8.30901818 -3.01671943 0.00000000 0.29699858
|
||
44 0.00000000 3.01671943 -8.30901818 -0.00000000 -2.15487819
|
||
45 -0.35175683 0.00000000 0.00000000 -3.22485270 -0.00000000
|
||
46 0.00000000 0.61297092 0.22254871 0.00000000 -0.02456497
|
||
47 0.00000000 -0.22254871 0.61297092 0.00000000 0.17823154
|
||
48 0.02561042 0.00000000 0.00000000 0.27678626 0.00000000
|
||
49 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00239808 -0.00087066 0.00000000 -0.00208387
|
||
52 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
||
53 0.00000000 0.00087066 -0.00239808 0.00000000 0.01511955
|
||
54 0.57247569 0.00000000 0.00000000 -0.11740891 0.00000000
|
||
55 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00205690 0.00074679 0.00000000 0.00178715
|
||
58 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
||
59 0.00000000 -0.00074679 0.00205690 0.00000000 -0.01296667
|
||
60 -0.93551601 0.00000000 0.00000000 0.23741860 0.00000000
|
||
61 0.00000000 4.66051726 1.69207392 0.00000000 -0.16382383
|
||
62 0.00000000 -0.75671846 2.08424668 0.00000000 0.53156995
|
||
63 0.08708753 0.00000000 0.00000000 0.78435342 0.00000000
|
||
64 0.00000000 2.08424668 0.75671846 0.00000000 -0.07326424
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 2.08353228 0.75645909 0.00000000 -0.07384408
|
||
67 0.00000000 -1.69207392 4.66051726 0.00000000 1.18862654
|
||
68 0.08708753 0.00000000 0.00000000 0.78435342 0.00000000
|
||
69 0.00000000 -0.75645909 2.08353228 0.00000000 0.53577696
|
||
70 0.19833088 0.00000000 0.00000000 1.78321712 0.00000000
|
||
66 67 68 69 70
|
||
1 -0.00000000 4.58116336 0.14819248 -52.52507820 -55.98046299
|
||
2 0.00000000 -0.96262755 -0.01851557 25.52443440 27.04103012
|
||
3 0.00000000 -3.07869282 -0.17662851 30.81748094 33.20579001
|
||
4 0.00000000 -1.13009290 0.03372550 14.84747969 15.61666748
|
||
5 1.32476942 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.18258788 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.14871746 1.49228004 -0.00222254 -0.01251824
|
||
8 -8.76845141 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.20852196 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -0.69425071 -9.47283222 -0.00247186 0.05768138
|
||
11 0.65439703 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.09019303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.14478897 0.76335639 -0.02222007 0.00001053
|
||
14 0.00000000 -0.17978255 0.00580476 -3.42194664 -3.60440715
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00447671 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.17978255 0.00580476 -3.42194664 -3.60440715
|
||
18 -0.00061701 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.27531851 -0.02174660 -3.38615740 -3.63914892
|
||
20 0.00000000 0.27231170 0.01040650 -3.12478105 -3.44545963
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00378101 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.27231170 0.01040650 -3.12478105 -3.44545963
|
||
24 0.00052112 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.35961998 0.03445863 -3.18222428 -3.39108455
|
||
26 4.91245295 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.30279245 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.14097886 2.34865428 0.01427828 -0.02457724
|
||
29 2.19691575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 2.19808650 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.67706451 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.14097886 2.34865428 0.01427828 -0.02457724
|
||
34 0.30295381 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.34559277 5.25558081 0.00557097 -0.02833842
|
||
36 0.00000000 -0.89671364 -1.04699995 -55.45798153 53.07283453
|
||
37 0.00000000 0.16449029 0.17495110 26.94154343 -25.62898482
|
||
38 0.00000000 0.70329286 0.72804229 32.55848201 -31.49998620
|
||
39 0.00000000 0.14483768 0.20432294 15.66521947 -14.79493428
|
||
40 -0.34537537 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.04760176 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.43631431 0.02209550 0.00285979 -0.01234425
|
||
43 2.15487819 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.29699858 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -9.04427588 0.12017329 -0.00055660 0.05754392
|
||
46 -0.17823154 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.02456497 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.73526548 0.08289311 0.02215948 0.00122039
|
||
49 0.00000000 0.03318987 0.03686290 -3.61090983 3.41527398
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01511955 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.03318987 0.03686290 -3.61090983 3.41527398
|
||
53 -0.00208387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.05170748 0.13448476 -3.57708721 3.45184600
|
||
55 0.00000000 -0.06849177 -0.03864296 -3.30583596 3.27263931
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01296667 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.06849177 -0.03864296 -3.30583596 3.27263931
|
||
59 0.00178715 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.08556767 -0.12920893 -3.36023849 3.21528138
|
||
61 -1.18862654 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.07326424 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000000 2.24124576 -0.06288036 -0.01294194 -0.02526208
|
||
64 -0.53156995 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.53577696 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.16382383 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00000000 2.24124576 -0.06288036 -0.01294194 -0.02526208
|
||
69 -0.07384408 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000000 5.01151738 -0.10793240 -0.00406711 -0.02850273
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
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6 7 8 9 10
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11 12 13 14 15
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16 17 18 19 20
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59 0.00000000 0.00000000 0.05481866 -0.58553114 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.53278465
|
||
61 0.00000000 0.00000000 -0.00732676 -0.00068595 0.00000000
|
||
62 0.00000000 0.00000000 -0.00030676 0.00327662 0.00000000
|
||
63 0.00000004 0.00002378 0.00000000 0.00000000 0.08735653
|
||
64 0.00000000 0.00000000 -0.00327662 -0.00030676 0.00000000
|
||
65 0.00002746 -0.00000005 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00361906 -0.00033882 0.00000000
|
||
67 0.00000000 0.00000000 -0.00068595 0.00732676 0.00000000
|
||
68 -0.00000004 -0.00002378 0.00000000 0.00000000 0.08735653
|
||
69 0.00000000 0.00000000 -0.00033882 0.00361906 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.21360209
|
||
61 62 63 64 65
|
||
1 -14.20998198 0.00000000 0.00000000 3.94161948 0.00000000
|
||
2 3.20629062 0.00000000 0.00000000 -0.82245757 0.00000000
|
||
3 9.39804411 0.00000000 0.00000000 -2.70623743 -0.00000000
|
||
4 3.76411893 0.00000000 0.00000000 -1.00751815 0.00000000
|
||
5 0.00000000 0.41333326 1.27106054 0.00000000 -0.33758684
|
||
6 0.00000000 -1.27106054 0.41333326 0.00000000 0.08709302
|
||
7 -0.05273255 0.00000000 0.00000000 -0.52119480 0.00000000
|
||
8 0.00000000 -2.73365671 -8.40639638 0.00000000 2.10628375
|
||
9 0.00000000 8.40639638 -2.73365671 0.00000000 -0.54339388
|
||
10 0.35175683 0.00000000 0.00000000 3.22485270 -0.00000000
|
||
11 0.00000000 0.20166667 0.62015468 0.00000000 -0.17421226
|
||
12 0.00000000 -0.62015468 0.20166667 0.00000000 0.04494450
|
||
13 -0.02561042 0.00000000 0.00000000 -0.27678626 0.00000000
|
||
14 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00078897 0.00242619 0.00000000 0.01477859
|
||
17 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
||
18 0.00000000 -0.00242619 0.00078897 0.00000000 -0.00381268
|
||
19 0.57247569 0.00000000 0.00000000 -0.11740891 0.00000000
|
||
20 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00067672 -0.00208101 0.00000000 -0.01267426
|
||
23 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
||
24 0.00000000 0.00208101 -0.00067672 0.00000000 0.00326979
|
||
25 -0.93551601 0.00000000 0.00000000 0.23741860 0.00000000
|
||
26 0.00000000 1.53330442 4.71513656 0.00000000 -1.16182195
|
||
27 0.00000000 -2.10867318 0.68571458 0.00000000 0.13404556
|
||
28 -0.08708753 0.00000000 0.00000000 -0.78435342 0.00000000
|
||
29 0.00000000 0.68571458 2.10867318 0.00000000 -0.51958257
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.68547955 2.10795041 0.00000000 -0.52369471
|
||
32 0.00000000 -4.71513656 1.53330442 0.00000000 0.29973499
|
||
33 -0.08708753 0.00000000 0.00000000 -0.78435342 0.00000000
|
||
34 0.00000000 -2.10795041 0.68547955 0.00000000 0.13510644
|
||
35 -0.19833088 0.00000000 0.00000000 -1.78321712 0.00000000
|
||
36 -4.24748980 0.00000000 0.00000000 -13.41439984 -0.00000000
|
||
37 1.02077321 0.00000000 0.00000000 2.99766637 0.00000000
|
||
38 2.69622823 0.00000000 0.00000000 8.90591208 0.00000000
|
||
39 1.17867515 0.00000000 0.00000000 3.54754551 0.00000000
|
||
40 0.00000000 0.08177803 0.25147946 0.00000000 1.29489468
|
||
41 0.00000000 -0.25147946 0.08177803 0.00000000 -0.33406603
|
||
42 0.13354564 0.00000000 0.00000000 -0.10897894 0.00000000
|
||
43 0.00000000 -0.58222973 -1.79044204 0.00000000 -8.57071498
|
||
44 0.00000000 1.79044204 -0.58222973 0.00000000 2.21113326
|
||
45 -0.81569840 0.00000000 0.00000000 0.58093587 0.00000000
|
||
46 0.00000000 0.03742605 0.11509061 0.00000000 0.63963979
|
||
47 0.00000000 -0.11509061 0.03742605 0.00000000 -0.16501877
|
||
48 0.07449349 0.00000000 0.00000000 -0.07988773 0.00000000
|
||
49 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00483210 -0.01485940 0.00000000 0.00437576
|
||
52 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
||
53 0.00000000 0.01485940 -0.00483210 0.00000000 -0.00112889
|
||
54 0.20256863 0.00000000 0.00000000 0.49760880 0.00000000
|
||
55 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00406531 0.01250142 0.00000000 -0.00369575
|
||
58 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
||
59 0.00000000 -0.01250142 0.00406531 0.00000000 0.00095345
|
||
60 -0.28893600 0.00000000 0.00000000 -0.85027116 0.00000000
|
||
61 0.00000000 0.33248537 1.02244140 0.00000000 4.80167273
|
||
62 0.00000000 -0.45724970 0.14869198 0.00000000 -0.55399446
|
||
63 0.19072174 0.00000000 0.00000000 -0.12821857 0.00000000
|
||
64 0.00000000 0.14869198 0.45724970 0.00000000 2.14737333
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.14738256 0.45322304 0.00000000 2.14851768
|
||
67 0.00000000 -1.02244140 0.33248537 0.00000000 -1.23876926
|
||
68 0.19072174 0.00000000 0.00000000 -0.12821857 0.00000000
|
||
69 0.00000000 -0.45322304 0.14738256 0.00000000 -0.55428968
|
||
70 0.45211473 0.00000000 0.00000000 -0.30744965 0.00000000
|
||
66 67 68 69 70
|
||
1 -0.00000000 -0.89671364 1.04699995 -55.45798152 -53.07283454
|
||
2 0.00000000 0.16449029 -0.17495110 26.94154343 25.62898482
|
||
3 0.00000000 0.70329286 -0.72804229 32.55848201 31.49998620
|
||
4 0.00000000 0.14483768 -0.20432294 15.66521947 14.79493429
|
||
5 0.08709302 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.33758684 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00000000 -1.43631431 0.02209550 -0.00285979 -0.01234425
|
||
8 -0.54339388 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -2.10628375 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 9.04427588 0.12017329 0.00055660 0.05754392
|
||
11 0.04494450 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.17421226 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00000000 -0.73526548 0.08289311 -0.02215948 0.00122039
|
||
14 0.00000000 0.03318987 -0.03686290 -3.61090983 -3.41527399
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00381268 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.03318987 -0.03686290 -3.61090983 -3.41527399
|
||
18 -0.01477859 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.05170748 -0.13448476 -3.57708721 -3.45184600
|
||
20 0.00000000 -0.06849177 0.03864296 -3.30583596 -3.27263931
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00326979 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.06849177 0.03864296 -3.30583596 -3.27263931
|
||
24 0.01267426 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.08556767 0.12920893 -3.36023849 -3.21528138
|
||
26 0.29973499 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.51958257 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00000000 -2.24124576 -0.06288036 0.01294194 -0.02526208
|
||
29 0.13404556 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.13510644 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 1.16182195 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00000000 -2.24124576 -0.06288036 0.01294194 -0.02526208
|
||
34 0.52369471 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00000000 -5.01151738 -0.10793240 0.00406711 -0.02850273
|
||
36 0.00000000 4.58116336 -0.14819248 -52.52507821 55.98046298
|
||
37 -0.00000000 -0.96262755 0.01851557 25.52443441 -27.04103012
|
||
38 -0.00000000 -3.07869282 0.17662851 30.81748095 -33.20579001
|
||
39 -0.00000000 -1.13009290 -0.03372550 14.84747969 -15.61666748
|
||
40 -0.33406603 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.29489468 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.14871746 1.49228004 0.00222254 -0.01251824
|
||
43 2.21113326 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 8.57071498 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.69425071 -9.47283222 0.00247186 0.05768138
|
||
46 -0.16501877 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.63963979 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.14478897 0.76335639 0.02222007 0.00001053
|
||
49 0.00000000 -0.17978255 -0.00580476 -3.42194664 3.60440715
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00112889 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.17978255 -0.00580476 -3.42194664 3.60440715
|
||
53 -0.00437576 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00000000 -0.27531851 0.02174660 -3.38615740 3.63914892
|
||
55 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00095345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963
|
||
59 0.00369575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.35961998 -0.03445863 -3.18222428 3.39108455
|
||
61 -1.23876926 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -2.14737333 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
|
||
64 -0.55399446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.55428968 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -4.80167273 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
|
||
69 -2.14851768 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000000 -0.34559277 5.25558081 -0.00557097 -0.02833842
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49986912
|
||
2 0.04923502
|
||
3 0.25378913
|
||
4 0.35874134
|
||
5 0.42596686
|
||
6 0.46879517
|
||
7 0.46879517
|
||
8 0.55472032
|
||
9 0.55472032
|
||
10 0.70077793
|
||
11 1.10871096
|
||
12 1.23317717
|
||
13 1.81388021
|
||
14 1.81388021
|
||
15 1.83512407
|
||
16 1.90255864
|
||
17 1.90255864
|
||
18 1.90472487
|
||
19 2.06801596
|
||
20 2.06801596
|
||
21 2.07150882
|
||
22 2.07150882
|
||
23 2.09193906
|
||
24 2.11270321
|
||
25 2.11270321
|
||
26 2.11933698
|
||
27 2.11933698
|
||
28 2.30871424
|
||
29 3.05902016
|
||
30 3.15317169
|
||
31 4.42413698
|
||
32 4.42413698
|
||
33 4.49105635
|
||
34 4.49105635
|
||
35 4.51008393
|
||
36 4.56407000
|
||
37 6.05476553
|
||
38 6.05476553
|
||
39 6.05476604
|
||
40 6.05476604
|
||
41 6.05503382
|
||
42 6.05503382
|
||
43 6.06105343
|
||
44 6.08638495
|
||
45 6.08638495
|
||
46 6.08639422
|
||
47 6.08639422
|
||
48 6.08662864
|
||
49 6.08662864
|
||
50 6.09293812
|
||
51 8.12043597
|
||
52 8.12043597
|
||
53 8.12049687
|
||
54 8.12049687
|
||
55 8.12081536
|
||
56 8.16454197
|
||
57 8.16454197
|
||
58 8.16623086
|
||
59 8.16623086
|
||
60 8.21854190
|
||
61 9.64002703
|
||
62 9.69905102
|
||
63 9.69905102
|
||
64 9.70976866
|
||
65 9.74672830
|
||
66 9.74672830
|
||
67 9.74691959
|
||
68 9.78626885
|
||
69 22.38403935
|
||
70 22.60536551
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49986912
|
||
2 0.04923502
|
||
3 0.25378913
|
||
4 0.35874134
|
||
5 0.42596686
|
||
6 0.46879517
|
||
7 0.46879517
|
||
8 0.55472032
|
||
9 0.55472032
|
||
10 0.70077793
|
||
11 1.10871096
|
||
12 1.23317717
|
||
13 1.81388021
|
||
14 1.81388021
|
||
15 1.83512407
|
||
16 1.90255864
|
||
17 1.90255864
|
||
18 1.90472487
|
||
19 2.06801596
|
||
20 2.06801596
|
||
21 2.07150882
|
||
22 2.07150882
|
||
23 2.09193906
|
||
24 2.11270321
|
||
25 2.11270321
|
||
26 2.11933698
|
||
27 2.11933698
|
||
28 2.30871424
|
||
29 3.05902016
|
||
30 3.15317169
|
||
31 4.42413698
|
||
32 4.42413698
|
||
33 4.49105635
|
||
34 4.49105635
|
||
35 4.51008393
|
||
36 4.56407000
|
||
37 6.05476553
|
||
38 6.05476553
|
||
39 6.05476604
|
||
40 6.05476604
|
||
41 6.05503382
|
||
42 6.05503382
|
||
43 6.06105343
|
||
44 6.08638495
|
||
45 6.08638495
|
||
46 6.08639422
|
||
47 6.08639422
|
||
48 6.08662864
|
||
49 6.08662864
|
||
50 6.09293812
|
||
51 8.12043597
|
||
52 8.12043597
|
||
53 8.12049687
|
||
54 8.12049687
|
||
55 8.12081536
|
||
56 8.16454197
|
||
57 8.16454197
|
||
58 8.16623086
|
||
59 8.16623086
|
||
60 8.21854190
|
||
61 9.64002703
|
||
62 9.69905102
|
||
63 9.69905102
|
||
64 9.70976866
|
||
65 9.74672830
|
||
66 9.74672830
|
||
67 9.74691959
|
||
68 9.78626885
|
||
69 22.38403935
|
||
70 22.60536551
|
||
|
||
Total CPU time for UHF = 1.665 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.837 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 | 0.552705 | 15.039870 |
|
||
| 2 | 0.554821 | 15.097448 |
|
||
| 3 | 0.796858 | 21.683599 |
|
||
| 4 | 0.798940 | 21.740264 |
|
||
| 5 | 0.859129 | 23.378077 |
|
||
| 6 | 0.859505 | 23.388317 |
|
||
| 7 | 0.954551 | 25.974655 |
|
||
| 8 | 0.973608 | 26.493224 |
|
||
| 9 | 1.009295 | 27.464319 |
|
||
| 10 | 1.009295 | 27.464319 |
|
||
| 11 | 1.022013 | 27.810400 |
|
||
| 12 | 1.022013 | 27.810400 |
|
||
| 13 | 1.070791 | 29.137698 |
|
||
| 14 | 1.070791 | 29.137698 |
|
||
| 15 | 1.072330 | 29.179596 |
|
||
| 16 | 1.072330 | 29.179596 |
|
||
| 17 | 1.228827 | 33.438099 |
|
||
| 18 | 1.229952 | 33.468697 |
|
||
| 19 | 1.665729 | 45.326804 |
|
||
| 20 | 1.669805 | 45.437710 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.602132 -13.602132| 0.046725 0.046725| 0.962277 0.962277| -13.557169 -13.557169|
|
||
| 2| 1.339753 1.339753| -0.796176 -0.796176| 0.980639 0.980639| 0.558992 0.558992|
|
||
| 3| 6.905954 6.905954| -0.166176 -0.166176| 0.993610 0.993610| 6.740840 6.740840|
|
||
| 4| 9.761849 9.761849| -0.990471 -0.990471| 0.967811 0.967811| 8.803261 8.803261|
|
||
| 5| 11.591149 11.591149| -0.451221 -0.451221| 0.982204 0.982204| 11.147957 11.147957|
|
||
| 6| 12.756566 12.756566| -0.331901 -0.331901| 0.988649 0.988649| 12.428433 12.428433|
|
||
| 7| 12.756566 12.756566| -0.331901 -0.331901| 0.988649 0.988649| 12.428433 12.428433|
|
||
| 8| 15.094709 15.094709| -0.583198 -0.583198| 0.977558 0.977558| 14.524599 14.524599|
|
||
| 9| 15.094709 15.094709| -0.583198 -0.583198| 0.977558 0.977558| 14.524599 14.524599|
|
||
| 10| 19.069139 19.069139| -0.648254 -0.648254| 0.964506 0.964506| 18.443894 18.443894|
|
||
| 11| 30.169562 30.169562| -0.692370 -0.692370| 0.589537 0.589537| 29.761384 29.761384|
|
||
| 12| 33.556460 33.556460| -0.249637 -0.249637| 0.425623 0.425623| 33.450209 33.450209|
|
||
| 13| 49.358194 49.358194| -0.831361 -0.831361| 0.918512 0.918512| 48.594579 48.594579|
|
||
| 14| 49.358194 49.358194| -0.831361 -0.831361| 0.918512 0.918512| 48.594579 48.594579|
|
||
| 15| 49.936269 49.936269| -0.733275 -0.733275| 0.878901 0.878901| 49.291793 49.291793|
|
||
| 16| 51.771257 51.771257| -1.064585 -1.064585| 0.927331 0.927331| 50.784035 50.784035|
|
||
| 17| 51.771257 51.771257| -1.064585 -1.064585| 0.927331 0.927331| 50.784035 50.784035|
|
||
| 18| 51.830204 51.830204| -1.077870 -1.077870| 0.615775 0.615775| 51.166479 51.166479|
|
||
| 19| 56.273581 56.273581| -0.587734 -0.587734| 0.953190 0.953190| 55.713359 55.713359|
|
||
| 20| 56.273581 56.273581| -0.587734 -0.587734| 0.953190 0.953190| 55.713359 55.713359|
|
||
| 21| 56.368626 56.368626| -0.562328 -0.562328| 0.932316 0.932316| 55.844359 55.844359|
|
||
| 22| 56.368626 56.368626| -0.562328 -0.562328| 0.932316 0.932316| 55.844359 55.844359|
|
||
| 23| 56.924561 56.924561| -0.811732 -0.811732| 0.325312 0.325312| 56.660496 56.660496|
|
||
| 24| 57.489583 57.489583| -0.688020 -0.688020| 0.948501 0.948501| 56.836995 56.836995|
|
||
| 25| 57.489583 57.489583| -0.688020 -0.688020| 0.948501 0.948501| 56.836995 56.836995|
|
||
| 26| 57.670097 57.670097| -0.690909 -0.690909| 0.804716 0.804716| 57.114111 57.114111|
|
||
| 27| 57.670097 57.670097| -0.690909 -0.690909| 0.804716 0.804716| 57.114111 57.114111|
|
||
| 28| 62.823314 62.823314| -1.301381 -1.301381| 0.749997 0.749997| 61.847282 61.847282|
|
||
| 29| 83.240178 83.240178| -2.683344 -2.683344| 0.069461 0.069461| 83.053790 83.053790|
|
||
| 30| 85.802172 85.802172| 0.590712 0.590712| 0.369125 0.369125| 86.020219 86.020219|
|
||
| 31| 120.386899 120.386899| -0.756909 -0.756909| 0.708918 0.708918| 119.850313 119.850313|
|
||
| 32| 120.386899 120.386899| -0.756909 -0.756909| 0.708918 0.708918| 119.850313 119.850313|
|
||
| 33| 122.207868 122.207868| -0.803926 -0.803926| 0.851121 0.851121| 121.523630 121.523630|
|
||
| 34| 122.207868 122.207868| -0.803926 -0.803926| 0.851121 0.851121| 121.523630 121.523630|
|
||
| 35| 122.725635 122.725635| -0.607398 -0.607398| 0.753877 0.753877| 122.267731 122.267731|
|
||
| 36| 124.194671 124.194671| -0.643870 -0.643870| 0.889029 0.889029| 123.622252 123.622252|
|
||
| 37| 164.758562 164.758562| -0.805464 -0.805464| 0.957588 0.957588| 163.987260 163.987260|
|
||
| 38| 164.758562 164.758562| -0.805464 -0.805464| 0.957588 0.957588| 163.987260 163.987260|
|
||
| 39| 164.758576 164.758576| -0.802901 -0.802901| 0.957448 0.957448| 163.989840 163.989840|
|
||
| 40| 164.758576 164.758576| -0.802901 -0.802901| 0.957448 0.957448| 163.989840 163.989840|
|
||
| 41| 164.765863 164.765863| -0.795294 -0.795294| 0.956011 0.956011| 164.005553 164.005553|
|
||
| 42| 164.765863 164.765863| -0.795294 -0.795294| 0.956011 0.956011| 164.005553 164.005553|
|
||
| 43| 164.929665 164.929665| -0.788378 -0.788378| 0.954343 0.954343| 164.177282 164.177282|
|
||
| 44| 165.618970 165.618970| -0.841154 -0.841154| 0.955344 0.955344| 164.815379 164.815379|
|
||
| 45| 165.618970 165.618970| -0.841154 -0.841154| 0.955344 0.955344| 164.815379 164.815379|
|
||
| 46| 165.619223 165.619223| -0.843705 -0.843705| 0.955490 0.955490| 164.813071 164.813071|
|
||
| 47| 165.619223 165.619223| -0.843705 -0.843705| 0.955490 0.955490| 164.813071 164.813071|
|
||
| 48| 165.625602 165.625602| -0.835420 -0.835420| 0.942511 0.942511| 164.838209 164.838209|
|
||
| 49| 165.625602 165.625602| -0.835420 -0.835420| 0.942511 0.942511| 164.838209 164.838209|
|
||
| 50| 165.797291 165.797291| -0.833375 -0.833375| 0.951290 0.951290| 165.004509 165.004509|
|
||
| 51| 220.968318 220.968318| -2.203899 -2.203899| 0.864171 0.864171| 219.063772 219.063772|
|
||
| 52| 220.968318 220.968318| -2.203899 -2.203899| 0.864171 0.864171| 219.063772 219.063772|
|
||
| 53| 220.969975 220.969975| -2.256682 -2.256682| 0.866699 0.866699| 219.014112 219.014112|
|
||
| 54| 220.969975 220.969975| -2.256682 -2.256682| 0.866699 0.866699| 219.014112 219.014112|
|
||
| 55| 220.978642 220.978642| -2.138818 -2.138818| 0.852048 0.852048| 219.156267 219.156267|
|
||
| 56| 222.168503 222.168503| -2.350481 -2.350481| 0.860185 0.860185| 220.146655 220.146655|
|
||
| 57| 222.168503 222.168503| -2.350481 -2.350481| 0.860185 0.860185| 220.146655 220.146655|
|
||
| 58| 222.214460 222.214460| -2.306378 -2.306378| 0.859593 0.859593| 220.231915 220.231915|
|
||
| 59| 222.214460 222.214460| -2.306378 -2.306378| 0.859593 0.859593| 220.231915 220.231915|
|
||
| 60| 223.637916 223.637916| -2.450200 -2.450200| 0.774540 0.774540| 221.740138 221.740138|
|
||
| 61| 262.318497 262.318497| -2.690051 -2.690051| 0.761885 0.761885| 260.268988 260.268988|
|
||
| 62| 263.924621 263.924621| -1.743877 -1.743877| 0.922742 0.922742| 262.315472 262.315472|
|
||
| 63| 263.924621 263.924621| -1.743877 -1.743877| 0.922742 0.922742| 262.315472 262.315472|
|
||
| 64| 264.216263 264.216263| -2.842236 -2.842236| 0.826047 0.826047| 261.868444 261.868444|
|
||
| 65| 265.221986 265.221986| -1.827580 -1.827580| 0.909187 0.909187| 263.560374 263.560374|
|
||
| 66| 265.221986 265.221986| -1.827580 -1.827580| 0.909187 0.909187| 263.560374 263.560374|
|
||
| 67| 265.227192 265.227192| -1.911998 -1.911998| 0.867323 0.867323| 263.568871 263.568871|
|
||
| 68| 266.297939 266.297939| -1.872447 -1.872447| 0.842013 0.842013| 264.721314 264.721314|
|
||
| 69| 609.100736 609.100736| -0.927096 -0.927096| 0.968745 0.968745| 608.202616 608.202616|
|
||
| 70| 615.123327 615.123327| -1.199561 -1.199561| 0.945388 0.945388| 613.989277 613.989277|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.557169 eV
|
||
UG0W0 LUMO energy: 0.558992 eV
|
||
UG0W0 HOMO-LUMO gap : 14.116161 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028738 au
|
||
RPA@UG0W0 correlation energy: -0.028557 au
|
||
GM@UG0W0 total energy : -1.054699 au
|
||
GM@UG0W0 correlation energy: -0.054517 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.329849 | 8.975638 |
|
||
| 2 | 0.332042 | 9.035316 |
|
||
| 3 | 0.482250 | 13.122686 |
|
||
| 4 | 0.487436 | 13.263804 |
|
||
| 5 | 0.588400 | 16.011192 |
|
||
| 6 | 0.598752 | 16.292885 |
|
||
| 7 | 0.598752 | 16.292885 |
|
||
| 8 | 0.607542 | 16.532052 |
|
||
| 9 | 0.611954 | 16.652123 |
|
||
| 10 | 0.611954 | 16.652123 |
|
||
| 11 | 0.654920 | 17.821277 |
|
||
| 12 | 0.656113 | 17.853743 |
|
||
| 13 | 0.842802 | 22.933824 |
|
||
| 14 | 0.842802 | 22.933824 |
|
||
| 15 | 0.843950 | 22.965055 |
|
||
| 16 | 0.843950 | 22.965055 |
|
||
| 17 | 0.927202 | 25.230454 |
|
||
| 18 | 0.931617 | 25.350599 |
|
||
| 19 | 1.237145 | 33.664421 |
|
||
| 20 | 1.238752 | 33.708166 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.667451 0.445491 0.098614
|
||
3 0.000000 0.000000 -0.452847 0.205071 0.065930
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 0.000000 1.073056 1.151448 0.451675
|
||
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 0.533851 -1.226389 0.000000 1.789026 0.729868
|
||
10 -1.226389 -0.533851 0.000000 1.789026 0.729868
|
||
11 0.000000 0.000000 0.139508 0.019462 0.008498
|
||
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 0.015175 0.017667 0.000000 0.000542 0.000305
|
||
14 0.017667 -0.015175 0.000000 0.000542 0.000305
|
||
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 -0.266614 0.071083 0.044148
|
||
19 0.000000 0.000000 0.000351 0.000000 0.000000
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.975638 eV f = 0.0000 <S**2> = 0.2113
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699098
|
||
1B -> 2B = 0.699098
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.035316 eV f = 0.0986 <S**2> = 0.2253
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698939
|
||
1B -> 2B = -0.698939
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.122686 eV f = 0.0659 <S**2> = 0.9979
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.697132
|
||
1A -> 5A = 0.106991
|
||
1B -> 3B = -0.697132
|
||
1B -> 5B = -0.106991
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.263804 eV f = 0.0000 <S**2> = 0.9977
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.700482
|
||
1B -> 3B = 0.700482
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.011192 eV f = 0.4517 <S**2> = 0.9763
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.203000
|
||
1A -> 5A = -0.643492
|
||
1A -> 10A = 0.162022
|
||
1B -> 4B = 0.203000
|
||
1B -> 5B = 0.643492
|
||
1B -> 10B = -0.162022
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.292885 eV f = 0.0000 <S**2> = 1.0217
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.676653
|
||
1A -> 7A = -0.119998
|
||
1A -> 8A = 0.119405
|
||
1A -> 9A = -0.113198
|
||
1B -> 6B = 0.589200
|
||
1B -> 7B = -0.353698
|
||
1B -> 8B = 0.108377
|
||
1B -> 9B = -0.123797
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.292885 eV f = 0.0000 <S**2> = 1.0217
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.119998
|
||
1A -> 7A = 0.676653
|
||
1A -> 8A = 0.113198
|
||
1A -> 9A = 0.119405
|
||
1B -> 6B = 0.353698
|
||
1B -> 7B = 0.589200
|
||
1B -> 8B = 0.123797
|
||
1B -> 9B = 0.108377
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.532052 eV f = 0.0000 <S**2> = 0.8506
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.264829
|
||
1A -> 5A = 0.628908
|
||
1A -> 10A = -0.162733
|
||
1B -> 4B = 0.264829
|
||
1B -> 5B = 0.628908
|
||
1B -> 10B = -0.162733
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.652123 eV f = 0.7299 <S**2> = 0.9832
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.682236
|
||
1A -> 8A = 0.155864
|
||
1B -> 6B = -0.646431
|
||
1B -> 7B = 0.219619
|
||
1B -> 8B = -0.146405
|
||
1B -> 9B = 0.108681
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.652123 eV f = 0.7299 <S**2> = 0.9832
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.682236
|
||
1A -> 9A = 0.155864
|
||
1B -> 6B = -0.219619
|
||
1B -> 7B = -0.646431
|
||
1B -> 8B = -0.108681
|
||
1B -> 9B = -0.146405
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.821277 eV f = 0.0085 <S**2> = 0.8923
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.675615
|
||
1A -> 5A = -0.196409
|
||
1B -> 4B = -0.675615
|
||
1B -> 5B = 0.196409
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.853743 eV f = 0.0000 <S**2> = 0.9021
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.653398
|
||
1A -> 5A = -0.261028
|
||
1B -> 4B = 0.653398
|
||
1B -> 5B = -0.261028
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.933824 eV f = 0.0003 <S**2> = 1.0165
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.167382
|
||
1A -> 8A = -0.573274
|
||
1A -> 9A = -0.371221
|
||
1B -> 6B = -0.128268
|
||
1B -> 7B = -0.130162
|
||
1B -> 8B = 0.605269
|
||
1B -> 9B = 0.316383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.933824 eV f = 0.0003 <S**2> = 1.0165
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.167382
|
||
1A -> 8A = 0.371221
|
||
1A -> 9A = -0.573274
|
||
1B -> 6B = 0.130162
|
||
1B -> 7B = -0.128268
|
||
1B -> 8B = -0.316383
|
||
1B -> 9B = 0.605269
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.965055 eV f = 0.0000 <S**2> = 0.9785
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.164500
|
||
1A -> 8A = 0.339614
|
||
1A -> 9A = 0.597784
|
||
1B -> 7B = -0.157571
|
||
1B -> 8B = 0.393656
|
||
1B -> 9B = 0.563665
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.965055 eV f = 0.0000 <S**2> = 0.9785
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.164500
|
||
1A -> 8A = 0.597784
|
||
1A -> 9A = -0.339614
|
||
1B -> 6B = -0.157571
|
||
1B -> 8B = 0.563665
|
||
1B -> 9B = -0.393656
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.230454 eV f = 0.0000 <S**2> = 1.0677
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.159626
|
||
1A -> 10A = 0.685093
|
||
1B -> 5B = 0.159626
|
||
1B -> 10B = 0.685093
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.350599 eV f = 0.0441 <S**2> = 0.9226
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.159578
|
||
1A -> 10A = -0.685515
|
||
1B -> 5B = 0.159578
|
||
1B -> 10B = 0.685515
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.664421 eV f = 0.0000 <S**2> = 1.0273
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.689143
|
||
1A -> 12A = 0.147655
|
||
1B -> 11B = 0.689143
|
||
1B -> 12B = -0.147655
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.708166 eV f = 0.0000 <S**2> = 0.9746
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.687099
|
||
1A -> 12A = 0.157048
|
||
1B -> 11B = -0.687099
|
||
1B -> 12B = 0.157048
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.129211
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0001816543
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.525 seconds
|
||
|
||
Total CPU time for QuAcK = 19.113 seconds
|
||
|