2683 lines
195 KiB
Plaintext
2683 lines
195 KiB
Plaintext
207 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.829828 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 2
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Number of spin-down electron 0
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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 6.8030140516
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------------------
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Nuclear repulsion energy = 0.1469936696
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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
|
||
0.2581000000 1.0000000000
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s-type shell with K = 1
|
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Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
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
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
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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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Total CPU time for reading integrals = 0.826 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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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 | -0.9930838015 | -0.6221036005 | 1.000000 |
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| 2 | -0.9990700223 | -0.6248653765 | 0.011971 |
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||
| 3 | -0.9996977856 | -0.6252353744 | 0.004878 |
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||
| 4 | -0.9997821153 | -0.6253433099 | 0.001954 |
|
||
| 5 | -0.9997944993 | -0.6253843589 | 0.000776 |
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||
| 6 | -0.9997963697 | -0.6254007121 | 0.000307 |
|
||
| 7 | -0.9997966549 | -0.6254072499 | 0.000121 |
|
||
| 8 | -0.9997966985 | -0.6254098568 | 0.000048 |
|
||
| 9 | -0.9997967052 | -0.6254108936 | 0.000019 |
|
||
| 10 | -0.9997967063 | -0.6254113051 | 0.000007 |
|
||
| 11 | -0.9997967064 | -0.6254114682 | 0.000003 |
|
||
| 12 | -0.9997967065 | -0.6254115328 | 0.000001 |
|
||
| 13 | -0.9997967065 | -0.6254115584 | 0.000000 |
|
||
| 14 | -0.9997967065 | -0.6254115685 | 0.000000 |
|
||
| 15 | -0.9997967065 | -0.6254115725 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.2936274234 au
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||
One-electron a energy: -1.2936274234 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.0008434809 au
|
||
Kinetic a energy: 1.0008434809 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2944709043 au
|
||
Potential a energy: -2.2944709043 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1468370473 au
|
||
Two-electron aa energy: 0.1468370473 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7722486198 au
|
||
Hartree aa energy: 0.7722486198 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6254115725 au
|
||
Exchange a energy: -0.6254115725 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1467903761 au
|
||
Nuclear repulsion: 0.1469936696 au
|
||
UHF energy: -0.9997967065 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.470713 eV
|
||
UHF LUMO a energy: 6.047296 eV
|
||
UHF HOMOa-LUMOa gap: 19.518009 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.868992 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.70828821 -0.72173645 0.00330037 -0.09048589 0.00519192
|
||
2 -0.00345980 0.00350539 -0.14563259 -0.19036564 0.01911684
|
||
3 -0.00642449 0.00449241 1.64244913 1.96682458 -0.31899336
|
||
4 -0.00332864 0.00043966 -1.26049983 -1.55115123 0.26962966
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00014532 0.00016365 -0.05553077 0.07303281 -0.55664520
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00029721 -0.00035647 0.19953149 -0.26231336 2.01184893
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00059442 0.00069448 -0.11128916 0.15236720 -1.07154879
|
||
14 0.00050887 -0.00051092 -0.01567751 -0.01736867 0.00296420
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00050887 -0.00051092 -0.01567751 -0.01736867 0.00296420
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00052600 -0.00049372 -0.01521658 -0.01781049 0.00431662
|
||
20 0.00076407 -0.00059590 -0.17303739 -0.20867746 0.03454183
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00076407 -0.00059590 -0.17303739 -0.20867746 0.03454183
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00077724 -0.00057847 -0.17597959 -0.20545777 0.02912504
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00008115 0.00009161 -0.03609787 0.04736971 -0.36363490
|
||
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 0.00008115 0.00009161 -0.03609787 0.04736971 -0.36363490
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00018576 0.00020861 -0.08076488 0.10592868 -0.81350275
|
||
36 0.70828910 0.72173536 0.00330052 0.09048580 0.00519196
|
||
37 -0.00345982 -0.00350539 -0.14563261 0.19036563 0.01911673
|
||
38 -0.00642453 -0.00449251 1.64244930 -1.96682449 -0.31899239
|
||
39 -0.00332845 -0.00043941 -1.26049996 1.55115119 0.26962888
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00014535 0.00016360 0.05553075 0.07303296 0.55664555
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00029732 -0.00035630 -0.19953143 -0.26231390 -2.01185019
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00059452 0.00069435 0.11128913 0.15236748 1.07154962
|
||
49 0.00050887 0.00051092 -0.01567751 0.01736867 0.00296419
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00050887 0.00051092 -0.01567751 0.01736867 0.00296419
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00052600 0.00049372 -0.01521658 0.01781049 0.00431661
|
||
55 0.00076407 0.00059591 -0.17303741 0.20867745 0.03454173
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00076407 0.00059591 -0.17303741 0.20867745 0.03454173
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00077724 0.00057847 -0.17597961 0.20545776 0.02912495
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00008117 0.00009158 0.03609786 0.04736981 0.36363512
|
||
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 -0.00008117 0.00009158 0.03609786 0.04736981 0.36363512
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00018580 0.00020854 0.08076485 0.10592890 0.81350325
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.06287961
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02577893
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.34513230
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.42873762
|
||
5 -0.26063552 0.45335290 0.03061781 -0.50998603 0.00000000
|
||
6 0.45335290 0.26063552 0.50998603 0.03061781 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.44907322
|
||
8 0.94097740 -1.63674863 -0.11050658 1.84065446 0.00000000
|
||
9 -1.63674863 -0.94097740 -1.84065446 -0.11050658 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.61758098
|
||
11 -0.52910246 0.92032786 0.06329758 -1.05431709 0.00000000
|
||
12 0.92032786 0.52910246 1.05431709 0.06329758 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02436532
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138679
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00007131 -0.00012404 0.00000813 -0.00013548 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138679
|
||
18 -0.00012404 -0.00007131 0.00013548 0.00000813 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00367582
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03026232
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00030025 0.00052226 -0.00003391 0.00056475 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03026232
|
||
24 0.00052226 0.00030025 -0.00056475 -0.00003391 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01991855
|
||
26 -0.37953041 0.66016026 0.04452923 -0.74170177 0.00000000
|
||
27 0.29523264 0.16973116 0.33169911 0.01991408 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29028017
|
||
29 -0.16973116 0.29523264 0.01991408 -0.33169911 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.16974957 0.29526467 0.01991196 -0.33166384 0.00000000
|
||
32 0.66016026 0.37953041 0.74170177 0.04452923 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29028017
|
||
34 0.29526467 0.16974957 0.33166384 0.01991196 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.64854769
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06287966
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02577897
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.34513269
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.42873787
|
||
40 -0.26063805 0.45335730 -0.03061750 0.50998079 0.00000000
|
||
41 0.45335730 0.26063805 -0.50998079 -0.03061750 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.44907271
|
||
43 0.94098653 -1.63676451 0.11050544 -1.84063552 0.00000000
|
||
44 -1.63676451 -0.94098653 1.84063552 0.11050544 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.61757910
|
||
46 -0.52910771 0.92033699 -0.06329694 1.05430648 0.00000000
|
||
47 0.92033699 0.52910771 -1.05430648 -0.06329694 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02436437
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00138679
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00007131 0.00012404 0.00000813 -0.00013548 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00138679
|
||
53 0.00012404 0.00007131 0.00013548 0.00000813 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00367583
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.03026237
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00030024 -0.00052225 -0.00003391 0.00056476 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.03026237
|
||
59 -0.00052225 -0.00030024 -0.00056476 -0.00003391 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01991859
|
||
61 -0.37953409 0.66016666 -0.04452877 0.74169413 0.00000000
|
||
62 0.29523550 0.16973281 -0.33169570 -0.01991387 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29027983
|
||
64 -0.16973281 0.29523550 -0.01991387 0.33169570 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.16975122 0.29526753 -0.01991175 0.33166043 0.00000000
|
||
67 0.66016666 0.37953409 -0.74169413 -0.04452877 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29027983
|
||
69 0.29526753 0.16975122 -0.33166043 -0.01991175 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.64854693
|
||
11 12 13 14 15
|
||
1 -2.04081371 -2.06755945 -0.08212169 0.00000000 0.00000000
|
||
2 -0.95051848 -0.91699009 -0.03169139 0.00000000 0.00000000
|
||
3 4.87763676 4.77666372 0.24947986 0.00000000 0.00000000
|
||
4 -0.63545399 -0.43587536 -0.08686173 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.49968660 -0.54134381
|
||
6 0.00000000 0.00000000 0.00000000 0.54134381 -1.49968660
|
||
7 -0.00770162 0.03825591 1.59194723 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.69252366 2.05483763
|
||
9 0.00000000 0.00000000 0.00000000 -2.05483763 5.69252366
|
||
10 0.02251191 -0.13757665 -6.02891743 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.08168453 -0.39045706
|
||
12 0.00000000 0.00000000 0.00000000 0.39045706 -1.08168453
|
||
13 -0.09213147 0.07693798 1.11039001 0.00000000 0.00000000
|
||
14 -0.04095142 -0.04446102 -0.00052514 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00079282 0.00028619
|
||
17 -0.04095142 -0.04446102 -0.00052514 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00028619 0.00079282
|
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50 0.00000000 0.00000000 -0.89701385 0.01207588 0.83241769
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51 0.86633302 -0.01949972 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.01045802 -0.77683678 0.00151132
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53 0.01949972 0.86633302 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.00509532 -0.37848793 0.00073634
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56 0.00000000 0.00000000 0.43704022 -0.00588357 -0.40556850
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57 -0.42208350 0.00950040 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.00509532 0.37848793 -0.00073634
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59 -0.00950040 -0.42208350 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 -0.00099326 0.00002236 0.00000000 0.00000000 0.00000000
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62 -0.00001000 -0.00044420 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00000006 0.00000479 -0.00000001
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64 -0.00044420 0.00001000 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 -0.00000553 0.00000007 0.00000526
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66 -0.00043619 0.00000982 0.00000000 0.00000000 0.00000000
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67 -0.00002236 -0.00099326 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -0.00000006 -0.00000479 0.00000001
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69 -0.00000982 -0.00043619 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 -0.12400144 0.17857782
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2 0.00000000 0.00000000 0.00000000 0.05859179 -0.08550256
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3 0.00000000 0.00000000 0.00000000 0.02536725 -0.03224374
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4 0.00000000 0.00000000 0.00000000 0.05542344 -0.08617255
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5 0.00000000 -0.00154512 0.00027567 0.00000000 0.00000000
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6 0.00000000 -0.00027567 -0.00154512 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00899033 -0.02391396
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8 0.00000000 0.00333387 -0.00059481 0.00000000 0.00000000
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9 0.00000000 0.00059481 0.00333387 0.00000000 0.00000000
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11 0.00000000 -0.00085804 0.00015309 0.00000000 0.00000000
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12 0.00000000 -0.00015309 -0.00085804 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00420522 -0.01505118
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14 -0.77690559 0.00000000 -0.00000000 -0.43407355 -0.43063026
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15 -0.00188071 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.77690559 0.00000000 0.00000000 -0.43407355 -0.43063026
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18 -0.00000000 0.15220294 0.85308571 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.86396070 0.86767273
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20 0.37852199 0.00000000 0.00000000 0.21371712 0.20703806
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21 0.00091632 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 -0.41564612 0.07415733 0.00000000 0.00000000
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23 -0.37852199 0.00000000 0.00000000 0.21371712 0.20703806
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24 0.00000000 -0.07415733 -0.41564612 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 -0.41909140 -0.42656149
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26 0.00000000 -0.00107488 0.00019177 0.00000000 0.00000000
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27 0.00000000 -0.00008576 -0.00048070 0.00000000 0.00000000
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28 0.00000490 0.00000000 0.00000000 0.00227322 -0.00827185
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29 0.00000000 -0.00048070 0.00008576 0.00000000 0.00000000
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30 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 -0.00049116 0.00008763 0.00000000 0.00000000
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32 0.00000000 -0.00019177 -0.00107488 0.00000000 0.00000000
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33 -0.00000490 0.00000000 0.00000000 0.00227322 -0.00827185
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34 0.00000000 -0.00008763 -0.00049116 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00482491 -0.01901676
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36 0.00000000 0.00000000 0.00000000 -0.12397915 -0.17859335
|
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37 0.00000000 0.00000000 0.00000000 0.05858111 0.08550989
|
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38 0.00000000 0.00000000 0.00000000 0.02536324 0.03224693
|
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39 0.00000000 0.00000000 0.00000000 0.05541268 0.08617948
|
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40 0.00000000 0.00154916 -0.00027639 0.00000000 0.00000000
|
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41 0.00000000 0.00027639 0.00154916 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 -0.00898737 -0.02391505
|
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43 0.00000000 -0.00334238 0.00059633 0.00000000 0.00000000
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44 0.00000000 -0.00059633 -0.00334238 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.01704242 0.05567377
|
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46 0.00000000 0.00086034 -0.00015350 0.00000000 0.00000000
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47 0.00000000 0.00015350 0.00086034 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 -0.00420335 -0.01505170
|
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49 0.72089487 0.00000000 0.00000000 -0.43412735 0.43057601
|
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50 0.00174512 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.85073483 -0.15178351 0.00000000 0.00000000
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52 -0.72089487 0.00000000 0.00000000 -0.43412735 0.43057601
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53 0.00000000 0.15178351 0.85073483 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.86406911 -0.86756476
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55 -0.35123262 0.00000000 0.00000000 0.21374298 -0.20701135
|
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56 -0.00085025 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 -0.41450076 0.07395298 0.00000000 0.00000000
|
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58 0.35123262 0.00000000 0.00000000 0.21374298 -0.20701135
|
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59 0.00000000 -0.07395298 -0.41450076 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 -0.41914471 0.42650912
|
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61 0.00000000 0.00107754 -0.00019225 0.00000000 0.00000000
|
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62 0.00000000 0.00008598 0.00048189 0.00000000 0.00000000
|
||
63 0.00000455 0.00000000 0.00000000 -0.00227220 -0.00827211
|
||
64 0.00000000 0.00048189 -0.00008598 0.00000000 0.00000000
|
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65 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00049232 -0.00008784 0.00000000 0.00000000
|
||
67 0.00000000 0.00019225 0.00107754 0.00000000 0.00000000
|
||
68 -0.00000455 0.00000000 0.00000000 -0.00227220 -0.00827211
|
||
69 0.00000000 0.00008784 0.00049232 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00482259 -0.01901729
|
||
61 62 63 64 65
|
||
1 10.58174123 -10.38168650 0.12639525 0.00000000 0.00000000
|
||
2 -2.40429365 2.32993142 -0.02474759 0.00000000 0.00000000
|
||
3 -6.98712965 6.88807687 -0.11900573 0.00000000 0.00000000
|
||
4 -2.81814371 2.72041461 -0.00978597 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.91329026 -0.31571651
|
||
6 0.00000000 0.00000000 0.00000000 -0.31571651 -0.91329026
|
||
7 -0.00803417 0.10342161 -0.92187628 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.05070917 2.09167756
|
||
9 0.00000000 0.00000000 0.00000000 2.09167756 6.05070917
|
||
10 0.00330184 -0.78290737 6.24819812 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.44597850 -0.15417089
|
||
12 0.00000000 0.00000000 0.00000000 -0.15417089 -0.44597850
|
||
13 -0.01686121 0.03465701 -0.44562194 0.00000000 0.00000000
|
||
14 -0.41886343 0.41309725 -0.00015066 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00056593 -0.00019564
|
||
17 -0.41886343 0.41309725 -0.00015066 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00019564 -0.00056593
|
||
19 -0.40779760 0.42661637 -0.00621675 0.00000000 0.00000000
|
||
20 0.69603504 -0.67844590 0.01132929 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00045349 0.00015677
|
||
23 0.69603504 -0.67844590 0.01132929 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00015677 0.00045349
|
||
25 0.68552502 -0.69113669 0.01605574 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.39466009 -1.17350449
|
||
27 0.00000000 0.00000000 0.00000000 -0.52480716 -1.51813815
|
||
28 0.00379791 0.20396105 -1.57572647 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.51813815 -0.52480716
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.51806250 -0.52478101
|
||
32 0.00000000 0.00000000 0.00000000 -1.17350449 -3.39466009
|
||
33 0.00379791 0.20396105 -1.57572647 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.52478101 -1.51806250
|
||
35 0.00673713 0.45395248 -3.52263753 0.00000000 0.00000000
|
||
36 10.58211717 10.38130393 0.12638335 0.00000000 0.00000000
|
||
37 -2.40437798 -2.32984447 -0.02474505 0.00000000 0.00000000
|
||
38 -6.98737915 -6.88782431 -0.11899748 0.00000000 0.00000000
|
||
39 -2.81824219 -2.72031270 -0.00978305 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.91331874 -0.31572635
|
||
41 0.00000000 0.00000000 0.00000000 -0.31572635 -0.91331874
|
||
42 0.00803747 0.10342201 0.92187940 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.05089654 2.09174234
|
||
44 0.00000000 0.00000000 0.00000000 2.09174234 6.05089654
|
||
45 -0.00332734 -0.78291190 -6.24821761 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.44599244 -0.15417571
|
||
47 0.00000000 0.00000000 0.00000000 -0.15417571 -0.44599244
|
||
48 0.01686224 0.03465673 0.44562351 0.00000000 0.00000000
|
||
49 -0.41887840 -0.41308211 -0.00015018 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00056590 0.00019563
|
||
52 -0.41887840 -0.41308211 -0.00015018 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00019563 0.00056590
|
||
54 -0.40781306 -0.42660163 -0.00621622 0.00000000 0.00000000
|
||
55 0.69605963 0.67842075 0.01132846 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00045348 -0.00015676
|
||
58 0.69605963 0.67842075 0.01132846 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00015676 -0.00045348
|
||
60 0.68555007 0.69111192 0.01605486 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.39476506 -1.17354077
|
||
62 0.00000000 0.00000000 0.00000000 -0.52482339 -1.51818509
|
||
63 -0.00379123 0.20396236 1.57573129 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.51818509 -0.52482339
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.51810945 -0.52479724
|
||
67 0.00000000 0.00000000 0.00000000 -1.17354077 -3.39476506
|
||
68 -0.00379123 0.20396236 1.57573129 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.52479724 -1.51810945
|
||
70 -0.00672228 0.45395534 3.52264833 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.39990934 -54.05530961 54.32873899
|
||
2 0.00000000 0.00000000 -0.26189365 26.20862820 -26.31160467
|
||
3 0.00000000 0.00000000 -1.04331919 31.84120455 -32.09486571
|
||
4 0.00000000 0.00000000 -0.30206644 15.24027091 -15.20108478
|
||
5 0.97706926 0.06780830 0.00000000 0.00000000 0.00000000
|
||
6 -0.06780830 0.97706926 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.05828826 0.02744425 0.08042189
|
||
8 -6.43183245 -0.44636717 0.00000000 0.00000000 0.00000000
|
||
9 0.44636717 -6.43183245 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.69059223 -0.09978586 -0.29833253
|
||
11 0.47842900 0.03320282 0.00000000 0.00000000 0.00000000
|
||
12 -0.03320282 0.47842900 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.53257831 0.04206306 0.07995512
|
||
14 0.00000000 0.00000000 -0.06032039 -3.50245287 3.52068544
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00060097 -0.00004171 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.06032039 -3.50245287 3.52068544
|
||
18 0.00004171 -0.00060097 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.07469581 -3.50977951 3.51058362
|
||
20 0.00000000 0.00000000 0.10581966 -3.26971479 3.28731556
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00048227 0.00003347 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.10581966 -3.26971479 3.28731556
|
||
24 -0.00003347 0.00048227 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.11812718 -3.25587262 3.30573164
|
||
26 3.60330396 0.25006818 0.00000000 0.00000000 0.00000000
|
||
27 -0.11183389 1.61144652 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.65961549 0.01684538 0.05687332
|
||
29 1.61144652 0.11183389 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.61152618 0.11183942 0.00000000 0.00000000 0.00000000
|
||
32 -0.25006818 3.60330396 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.65961549 0.01684538 0.05687332
|
||
34 -0.11183942 1.61152618 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.71309281 0.03977105 0.12999570
|
||
36 0.00000000 0.00000000 -1.39990529 -54.05536405 -54.32868485
|
||
37 0.00000000 0.00000000 0.26189274 26.20865457 26.31157841
|
||
38 0.00000000 0.00000000 1.04331663 31.84123671 32.09483382
|
||
39 0.00000000 0.00000000 0.30206529 15.24028614 15.20106952
|
||
40 -0.97703966 -0.06780625 0.00000000 0.00000000 0.00000000
|
||
41 0.06780625 -0.97703966 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.05828553 -0.02744417 0.08042191
|
||
43 6.43163624 0.44635356 0.00000000 0.00000000 0.00000000
|
||
44 -0.44635356 6.43163624 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.69057367 0.09978558 -0.29833261
|
||
46 -0.47841454 -0.03320182 0.00000000 0.00000000 0.00000000
|
||
47 0.03320182 -0.47841454 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.53257699 -0.04206299 0.07995516
|
||
49 0.00000000 0.00000000 0.06032021 -3.50245640 -3.52068193
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00060099 -0.00004171 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.06032021 -3.50245640 -3.52068193
|
||
53 0.00004171 -0.00060099 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.07469565 -3.50978303 -3.51058011
|
||
55 0.00000000 0.00000000 -0.10581940 -3.26971809 -3.28731229
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00048228 0.00003347 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.10581940 -3.26971809 -3.28731229
|
||
59 -0.00003347 0.00048228 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.11812694 -3.25587594 -3.30572838
|
||
61 -3.60319388 -0.25006054 0.00000000 0.00000000 0.00000000
|
||
62 0.11183047 -1.61139729 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.65961080 -0.01684533 0.05687333
|
||
64 -1.61139729 -0.11183047 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.61147695 -0.11183600 0.00000000 0.00000000 0.00000000
|
||
67 0.25006054 -3.60319388 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.65961080 -0.01684533 0.05687333
|
||
69 0.11183600 -1.61147695 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.71308233 -0.03977093 0.12999573
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49247838 0.53665634 -0.08241738 0.01726403 -0.01581413
|
||
2 -0.01289007 0.01514204 0.23403618 0.27622275 -0.04256791
|
||
3 0.53746012 -0.55532137 -1.93603630 -2.25975527 0.44841711
|
||
4 -0.58506128 0.65031974 1.13612623 1.44187485 -0.29996505
|
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69 0.00000000 -0.00008434 0.00050277 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00490797 -0.01920949
|
||
61 62 63 64 65
|
||
1 -10.56936972 10.32379200 -0.22092016 0.00000000 0.00000000
|
||
2 2.39668894 -2.31379014 0.04620263 0.00000000 0.00000000
|
||
3 6.96409936 -6.83166478 0.18086066 0.00000000 -0.00000000
|
||
4 2.81766720 -2.71011764 0.03520063 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.90140971 -0.31100111
|
||
6 0.00000000 0.00000000 0.00000000 -0.31100111 -0.90140971
|
||
7 -0.00013126 -0.13370648 0.90944511 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.01597177 2.07560873
|
||
9 0.00000000 0.00000000 0.00000000 2.07560873 6.01597177
|
||
10 0.05250329 0.98073789 -6.21090367 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.44283023 -0.15278368
|
||
12 0.00000000 0.00000000 0.00000000 -0.15278368 -0.44283023
|
||
13 0.01274668 -0.05055924 0.44252736 0.00000000 0.00000000
|
||
14 0.41980460 -0.41217216 0.00394579 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00056057 -0.00019341
|
||
17 0.41980460 -0.41217216 0.00394579 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00019341 -0.00056057
|
||
19 0.40888409 -0.42498345 0.00985736 0.00000000 0.00000000
|
||
20 -0.68886786 0.66808988 -0.01741312 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00044775 0.00015448
|
||
23 -0.68886786 0.66808988 -0.01741312 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00015448 0.00044775
|
||
25 -0.67847324 0.68019720 -0.02199122 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.37723075 -1.16519989
|
||
27 0.00000000 0.00000000 0.00000000 -0.52109323 -1.51034351
|
||
28 -0.01784874 -0.25310500 1.56723253 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.51034351 -0.52109323
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.51026946 -0.52106768
|
||
32 0.00000000 0.00000000 0.00000000 -1.16519989 -3.37723075
|
||
33 -0.01784874 -0.25310500 1.56723253 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.52106768 -1.51026946
|
||
35 -0.03817006 -0.56393396 3.50367387 0.00000000 0.00000000
|
||
36 -10.56985186 -10.32330020 -0.22088716 0.00000000 0.00000000
|
||
37 2.39679696 2.31367860 0.04619539 0.00000000 0.00000000
|
||
38 6.96441854 6.83134087 0.18083841 0.00000000 0.00000000
|
||
39 2.81779371 2.70998647 0.03519219 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.90144236 -0.31101237
|
||
41 0.00000000 0.00000000 0.00000000 -0.31101237 -0.90144236
|
||
42 0.00012581 -0.13370889 -0.90944837 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.01618810 2.07568336
|
||
44 0.00000000 -0.00000000 0.00000000 2.07568336 6.01618810
|
||
45 -0.05246258 0.98075667 6.21092392 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.44284630 -0.15278922
|
||
47 0.00000000 0.00000000 0.00000000 -0.15278922 -0.44284630
|
||
48 -0.01274863 -0.05055981 -0.44252905 0.00000000 0.00000000
|
||
49 0.41982385 0.41215262 0.00394447 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00056055 0.00019340
|
||
52 0.41982385 0.41215262 0.00394447 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00019340 0.00056055
|
||
54 0.40890396 0.42496443 0.00985594 0.00000000 0.00000000
|
||
55 -0.68889908 -0.66805785 -0.01741093 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00044773 -0.00015447
|
||
58 -0.68889908 -0.66805785 -0.01741093 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00015447 -0.00044773
|
||
60 -0.67850504 -0.68016566 -0.02198895 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.37735202 -1.16524172
|
||
62 0.00000000 0.00000000 0.00000000 -0.52111194 -1.51039774
|
||
63 0.01783818 -0.25310995 -1.56723753 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.51039774 -0.52111194
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.51032370 -0.52108640
|
||
67 0.00000000 0.00000000 0.00000000 -1.16524172 -3.37735201
|
||
68 0.01783818 -0.25310995 -1.56723753 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.52108640 -1.51032370
|
||
70 0.03814655 -0.56394495 -3.50368505 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.71346775 -54.05707094 54.33054477
|
||
2 0.00000000 0.00000000 0.33173264 26.20882580 -26.31181646
|
||
3 0.00000000 -0.00000000 1.24798961 31.84152481 -32.09521738
|
||
4 0.00000000 0.00000000 0.38525208 15.24089807 -15.20173405
|
||
5 -0.96464763 0.06086932 0.00000000 0.00000000 0.00000000
|
||
6 0.06086932 0.96464763 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.04138175 0.02744541 0.08040875
|
||
8 6.39624221 -0.40360323 0.00000000 0.00000000 0.00000000
|
||
9 -0.40360323 -6.39624221 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.62387562 -0.09978603 -0.29829650
|
||
11 -0.47514755 0.02998184 0.00000000 0.00000000 0.00000000
|
||
12 0.02998184 0.47514755 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.52738898 0.04206076 0.07994133
|
||
14 0.00000000 0.00000000 0.07309195 -3.50235706 3.52059145
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00059398 -0.00003748 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.07309195 -3.50235706 3.52059145
|
||
18 -0.00003748 -0.00059398 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.08771722 -3.50968878 3.51048469
|
||
20 0.00000000 0.00000000 -0.12516779 -3.26947295 3.28707904
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00047553 0.00003001 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.12516779 -3.26947295 3.28707904
|
||
24 0.00003001 0.00047553 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.13770767 -3.25562718 3.30549548
|
||
26 -3.58555424 0.22624866 0.00000000 0.00000000 0.00000000
|
||
27 0.10118148 1.60350860 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.64378007 0.01684483 0.05686714
|
||
29 -1.60350860 0.10118148 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.60358659 0.10118640 0.00000000 0.00000000 0.00000000
|
||
32 0.22624866 3.58555424 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.64378007 0.01684483 0.05686714
|
||
34 0.10118640 1.60358658 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.67771670 0.03977204 0.12998301
|
||
36 0.00000000 0.00000000 1.71346060 -54.05712738 -54.33048863
|
||
37 0.00000000 0.00000000 -0.33173103 26.20885313 26.31178924
|
||
38 0.00000000 0.00000000 -1.24798504 31.84155815 32.09518432
|
||
39 0.00000000 0.00000000 -0.38525009 15.24091386 15.20171822
|
||
40 0.96461370 -0.06086718 0.00000000 0.00000000 0.00000000
|
||
41 -0.06086718 -0.96461370 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.04137867 -0.02744533 0.08040877
|
||
43 -6.39601566 0.40358893 0.00000000 0.00000000 0.00000000
|
||
44 0.40358893 6.39601566 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.62385442 0.09978574 -0.29829659
|
||
46 0.47513088 -0.02998078 0.00000000 0.00000000 0.00000000
|
||
47 -0.02998078 -0.47513088 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.52738749 -0.04206068 0.07994137
|
||
49 0.00000000 0.00000000 -0.07309164 -3.50236072 -3.52058781
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00059401 -0.00003748 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.07309164 -3.50236072 -3.52058781
|
||
53 -0.00003748 -0.00059401 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.08771694 -3.50969242 -3.51048105
|
||
55 0.00000000 0.00000000 0.12516734 -3.26947636 -3.28707564
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00047555 0.00003001 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.12516734 -3.26947636 -3.28707564
|
||
59 0.00003001 0.00047555 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.13770725 -3.25563062 -3.30549210
|
||
61 3.58542705 -0.22624064 0.00000000 0.00000000 0.00000000
|
||
62 -0.10117789 -1.60345172 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.64377472 -0.01684478 0.05686715
|
||
64 1.60345172 -0.10117789 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.60352971 -0.10118281 0.00000000 0.00000000 0.00000000
|
||
67 -0.22624064 -3.58542705 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.64377472 -0.01684478 0.05686715
|
||
69 -0.10118281 -1.60352971 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.67770472 -0.03977192 0.12998304
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50491376
|
||
2 -0.49503956
|
||
3 0.22223403
|
||
4 0.26333011
|
||
5 0.44894066
|
||
6 0.47418189
|
||
7 0.47418189
|
||
8 0.48255434
|
||
9 0.48255434
|
||
10 0.53983721
|
||
11 1.12592753
|
||
12 1.13064772
|
||
13 1.77312728
|
||
14 1.81879964
|
||
15 1.81879964
|
||
16 1.83245238
|
||
17 1.83245238
|
||
18 1.90982203
|
||
19 2.06813177
|
||
20 2.06813177
|
||
21 2.06822500
|
||
22 2.06822500
|
||
23 2.06823118
|
||
24 2.06823118
|
||
25 2.06831867
|
||
26 2.06831867
|
||
27 2.06980430
|
||
28 2.07628261
|
||
29 3.05136205
|
||
30 3.06595707
|
||
31 4.38001968
|
||
32 4.42401547
|
||
33 4.42401547
|
||
34 4.43791134
|
||
35 4.43791134
|
||
36 4.51883658
|
||
37 6.05514962
|
||
38 6.05514962
|
||
39 6.05515110
|
||
40 6.05515110
|
||
41 6.05515630
|
||
42 6.05515630
|
||
43 6.05515652
|
||
44 6.05515652
|
||
45 6.05516466
|
||
46 6.05516466
|
||
47 6.05516482
|
||
48 6.05516482
|
||
49 6.05521288
|
||
50 6.05528719
|
||
51 8.12101098
|
||
52 8.12101098
|
||
53 8.12105449
|
||
54 8.12105449
|
||
55 8.12105730
|
||
56 8.12105730
|
||
57 8.12108700
|
||
58 8.12108700
|
||
59 8.12180936
|
||
60 8.12348930
|
||
61 9.63722245
|
||
62 9.64389046
|
||
63 9.67507909
|
||
64 9.69697906
|
||
65 9.69697906
|
||
66 9.70383573
|
||
67 9.70383573
|
||
68 9.74528007
|
||
69 22.34286520
|
||
70 22.52303533
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03193485
|
||
2 0.06340566
|
||
3 0.34626282
|
||
4 0.36259326
|
||
5 0.51433357
|
||
6 0.54032620
|
||
7 0.54032620
|
||
8 0.54911463
|
||
9 0.54911463
|
||
10 0.60955887
|
||
11 1.22139437
|
||
12 1.22487164
|
||
13 1.84361703
|
||
14 1.88791987
|
||
15 1.88791987
|
||
16 1.90120411
|
||
17 1.90120411
|
||
18 1.97602417
|
||
19 2.11296426
|
||
20 2.11296426
|
||
21 2.11303751
|
||
22 2.11303751
|
||
23 2.11304267
|
||
24 2.11304267
|
||
25 2.11310870
|
||
26 2.11310870
|
||
27 2.11471770
|
||
28 2.12139655
|
||
29 3.12717324
|
||
30 3.14153661
|
||
31 4.42911997
|
||
32 4.47236247
|
||
33 4.47236247
|
||
34 4.48602380
|
||
35 4.48602380
|
||
36 4.56567097
|
||
37 6.08687477
|
||
38 6.08687477
|
||
39 6.08687494
|
||
40 6.08687494
|
||
41 6.08688117
|
||
42 6.08688117
|
||
43 6.08688134
|
||
44 6.08688134
|
||
45 6.08689054
|
||
46 6.08689054
|
||
47 6.08689071
|
||
48 6.08689071
|
||
49 6.08693864
|
||
50 6.08700847
|
||
51 8.16519039
|
||
52 8.16519039
|
||
53 8.16523153
|
||
54 8.16523153
|
||
55 8.16523404
|
||
56 8.16523404
|
||
57 8.16526133
|
||
58 8.16526133
|
||
59 8.16599083
|
||
60 8.16764171
|
||
61 9.69922441
|
||
62 9.70536246
|
||
63 9.71844007
|
||
64 9.74009539
|
||
65 9.74009539
|
||
66 9.74687566
|
||
67 9.74687566
|
||
68 9.78829992
|
||
69 22.35487430
|
||
70 22.53508572
|
||
|
||
Total CPU time for UHF = 1.265 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.551 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 | 0.735217 | 20.006265 |
|
||
| 2 | 0.741673 | 20.181941 |
|
||
| 3 | 0.790839 | 21.519820 |
|
||
| 4 | 0.796929 | 21.685547 |
|
||
| 5 | 0.965580 | 26.274782 |
|
||
| 6 | 0.977023 | 26.586140 |
|
||
| 7 | 0.977023 | 26.586140 |
|
||
| 8 | 0.977548 | 26.600435 |
|
||
| 9 | 0.978360 | 26.622524 |
|
||
| 10 | 0.978360 | 26.622524 |
|
||
| 11 | 1.040651 | 28.317553 |
|
||
| 12 | 1.040651 | 28.317553 |
|
||
| 13 | 1.044574 | 28.424302 |
|
||
| 14 | 1.044574 | 28.424302 |
|
||
| 15 | 1.080431 | 29.400031 |
|
||
| 16 | 1.082612 | 29.459361 |
|
||
| 17 | 1.628112 | 44.303194 |
|
||
| 18 | 1.628498 | 44.313699 |
|
||
| 19 | 1.705143 | 46.399301 |
|
||
| 20 | 1.705579 | 46.411170 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.739403 0.868992| 0.017911 -0.694517| 0.964685 0.984031| -13.722125 0.185566|
|
||
| 2| -13.470713 1.725356| 0.008873 -0.822108| 0.964379 0.980894| -13.462156 0.918955|
|
||
| 3| 6.047296 9.422291| -0.156669 -1.058289| 0.993938 0.967783| 5.891577 8.398097|
|
||
| 4| 7.165577 9.866665| -0.135601 -0.904349| 0.994934 0.971753| 7.030663 8.987862|
|
||
| 5| 12.216298 13.995729| -0.265015 -0.552054| 0.991275 0.978791| 11.953595 13.455384|
|
||
| 6| 12.903146 14.703025| -0.281474 -0.562326| 0.990881 0.978992| 12.624239 14.152512|
|
||
| 7| 12.903146 14.703025| -0.281474 -0.562326| 0.990881 0.978992| 12.624239 14.152512|
|
||
| 8| 13.130972 14.942170| -0.288305 -0.573343| 0.990656 0.978431| 12.845361 14.381194|
|
||
| 9| 13.130972 14.942170| -0.288305 -0.573343| 0.990656 0.978431| 12.845361 14.381194|
|
||
| 10| 14.689719 16.586942| -0.337985 -0.677358| 0.988871 0.969802| 14.355495 15.930038|
|
||
| 11| 30.638049 33.235834| -0.558037 -0.468072| 0.815060 0.606123| 30.183215 32.952124|
|
||
| 12| 30.766491 33.330455| -0.570870 -0.482397| 0.832368 0.639116| 30.291318 33.022147|
|
||
| 13| 48.249251 50.167375| -0.746854 -0.898057| 0.944784 0.927305| 47.543635 49.334602|
|
||
| 14| 49.492059 51.372916| -0.833114 -1.022679| 0.949103 0.933243| 48.701348 50.418509|
|
||
| 15| 49.492059 51.372916| -0.833114 -1.022679| 0.949103 0.933243| 48.701348 50.418509|
|
||
| 16| 49.863569 51.734399| -0.854717 -1.051301| 0.947442 0.931721| 49.053774 50.754880|
|
||
| 17| 49.863569 51.734399| -0.854717 -1.051301| 0.947442 0.931721| 49.053774 50.754880|
|
||
| 18| 51.968905 53.770356| -1.031514 -1.142911| 0.752002 0.742803| 51.193204 52.921399|
|
||
| 19| 56.276732 57.496686| -0.562441 -0.655310| 0.945001 0.946182| 55.745225 56.876643|
|
||
| 20| 56.276732 57.496686| -0.562441 -0.655310| 0.945001 0.946182| 55.745225 56.876643|
|
||
| 21| 56.279269 57.498679| -0.557572 -0.657560| 0.955770 0.951008| 55.746358 56.873335|
|
||
| 22| 56.279269 57.498679| -0.557572 -0.657560| 0.955770 0.951008| 55.746358 56.873335|
|
||
| 23| 56.279437 57.498820| -0.556851 -0.656779| 0.955724 0.950955| 55.747241 56.874253|
|
||
| 24| 56.279437 57.498820| -0.556851 -0.656779| 0.955724 0.950955| 55.747241 56.874253|
|
||
| 25| 56.281818 57.500616| -0.553874 -0.647953| 0.946775 0.946396| 55.757423 56.887397|
|
||
| 26| 56.281818 57.500616| -0.553874 -0.647953| 0.946775 0.946396| 55.757423 56.887397|
|
||
| 27| 56.322244 57.544400| -0.593162 -0.661092| 0.849762 0.936314| 55.818197 56.925410|
|
||
| 28| 56.498527 57.726140| -0.585663 -0.679276| 0.919222 0.935768| 55.960173 57.090496|
|
||
| 29| 83.031791 85.094718| 0.629676 0.435534| 0.633475 0.665249| 83.430675 85.384457|
|
||
| 30| 83.428941 85.485565| 0.538870 0.334636| 0.669069 0.681320| 83.789483 85.713559|
|
||
| 31| 119.186406 120.522493| -0.571065 -0.605773| 0.839832 0.876607| 118.706808 119.991469|
|
||
| 32| 120.383593 121.699182| -0.700377 -0.737207| 0.786260 0.859765| 119.832914 121.065357|
|
||
| 33| 120.383593 121.699182| -0.700377 -0.737207| 0.786260 0.859765| 119.832914 121.065357|
|
||
| 34| 120.761719 122.070925| -0.660358 -0.771343| 0.695861 0.838583| 120.302201 121.424090|
|
||
| 35| 120.761719 122.070925| -0.660358 -0.771343| 0.695861 0.838583| 120.302201 121.424090|
|
||
| 36| 122.963807 124.238235| -0.788365 -0.837806| 0.802544 0.885140| 122.331109 123.496660|
|
||
| 37| 164.769014 165.632299| -0.761132 -0.799561| 0.959701 0.957822| 164.038554 164.866462|
|
||
| 38| 164.769014 165.632299| -0.761132 -0.799561| 0.959701 0.957822| 164.038554 164.866462|
|
||
| 39| 164.769054 165.632304| -0.761230 -0.799562| 0.959717 0.957823| 164.038488 164.866465|
|
||
| 40| 164.769054 165.632304| -0.761230 -0.799562| 0.959717 0.957823| 164.038488 164.866465|
|
||
| 41| 164.769195 165.632473| -0.761661 -0.800077| 0.960061 0.957939| 164.037955 164.866048|
|
||
| 42| 164.769195 165.632473| -0.761661 -0.800077| 0.960061 0.957939| 164.037955 164.866048|
|
||
| 43| 164.769202 165.632478| -0.761663 -0.800077| 0.960061 0.957939| 164.037958 164.866053|
|
||
| 44| 164.769202 165.632478| -0.761663 -0.800077| 0.960061 0.957939| 164.037958 164.866053|
|
||
| 45| 164.769423 165.632728| -0.761933 -0.800375| 0.960097 0.957976| 164.037893 164.865988|
|
||
| 46| 164.769423 165.632728| -0.761933 -0.800375| 0.960097 0.957976| 164.037893 164.865988|
|
||
| 47| 164.769427 165.632733| -0.761932 -0.800374| 0.960097 0.957976| 164.037898 164.865993|
|
||
| 48| 164.769427 165.632733| -0.761932 -0.800374| 0.960097 0.957976| 164.037898 164.865993|
|
||
| 49| 164.770735 165.634037| -0.760679 -0.799257| 0.959827 0.957732| 164.040615 164.868563|
|
||
| 50| 164.772757 165.635937| -0.760915 -0.799440| 0.959740 0.957731| 164.042477 164.870289|
|
||
| 51| 220.983965 222.186148| -2.223900 -2.318392| 0.865689 0.858639| 219.058758 220.195485|
|
||
| 52| 220.983965 222.186148| -2.223900 -2.318392| 0.865689 0.858639| 219.058758 220.195485|
|
||
| 53| 220.985149 222.187267| -2.231204 -2.325831| 0.866710 0.860041| 219.051343 220.186957|
|
||
| 54| 220.985149 222.187267| -2.231204 -2.325831| 0.866710 0.860041| 219.051343 220.186957|
|
||
| 55| 220.985225 222.187335| -2.231189 -2.325815| 0.866708 0.860039| 219.051436 220.187043|
|
||
| 56| 220.985225 222.187335| -2.231189 -2.325815| 0.866708 0.860039| 219.051436 220.187043|
|
||
| 57| 220.986033 222.188078| -2.224090 -2.318618| 0.865729 0.858730| 219.060573 220.197011|
|
||
| 58| 220.986033 222.188078| -2.224090 -2.318618| 0.865729 0.858730| 219.060573 220.197011|
|
||
| 59| 221.005690 222.207929| -2.220739 -2.322111| 0.847234 0.853969| 219.124204 220.224918|
|
||
| 60| 221.051403 222.252851| -2.228379 -2.325032| 0.862911 0.855861| 219.128510 220.262948|
|
||
| 61| 262.242180 263.929340| -2.748047 -2.895601| 0.880209 0.880584| 259.823325 261.379519|
|
||
| 62| 262.423626 264.096364| -2.748991 -2.884049| 0.882755 0.881936| 259.996939 261.552819|
|
||
| 63| 263.272312 264.452224| -1.640269 -1.706597| 0.931704 0.928080| 261.744066 262.868367|
|
||
| 64| 263.868241 265.041495| -1.696918 -1.764611| 0.929443 0.926244| 262.291052 263.407035|
|
||
| 65| 263.868241 265.041495| -1.696918 -1.764611| 0.929443 0.926244| 262.291052 263.407035|
|
||
| 66| 264.054820 265.225996| -1.709945 -1.778070| 0.928647 0.925399| 262.466885 263.580572|
|
||
| 67| 264.054820 265.225996| -1.709945 -1.778070| 0.928647 0.925399| 262.466885 263.580572|
|
||
| 68| 265.182578 266.353208| -1.798940 -1.881133| 0.907613 0.907971| 263.549836 264.645193|
|
||
| 69| 607.980330 608.307114| -0.903705 -0.907170| 0.969538 0.969304| 607.104153 607.427790|
|
||
| 70| 612.883009 613.210916| -1.099091 -1.104192| 0.954643 0.954238| 611.833769 612.157254|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.185566 eV
|
||
UG0W0 HOMO-LUMO gap : 0.185566 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028092 au
|
||
RPA@UG0W0 correlation energy: -0.028296 au
|
||
GM@UG0W0 total energy : -1.053955 au
|
||
GM@UG0W0 correlation energy: -0.054158 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023856 | 0.649144 |
|
||
| 2 | 0.024085 | 0.655388 |
|
||
| 3 | 0.365826 | 9.954625 |
|
||
| 4 | 0.365983 | 9.958897 |
|
||
| 5 | 0.457004 | 12.435705 |
|
||
| 6 | 0.457482 | 12.448720 |
|
||
| 7 | 0.580628 | 15.799686 |
|
||
| 8 | 0.582806 | 15.858947 |
|
||
| 9 | 0.598380 | 16.282750 |
|
||
| 10 | 0.598380 | 16.282750 |
|
||
| 11 | 0.598642 | 16.289868 |
|
||
| 12 | 0.598642 | 16.289868 |
|
||
| 13 | 0.707128 | 19.241925 |
|
||
| 14 | 0.707914 | 19.263331 |
|
||
| 15 | 0.880374 | 23.956191 |
|
||
| 16 | 0.880374 | 23.956191 |
|
||
| 17 | 0.880684 | 23.964624 |
|
||
| 18 | 0.880684 | 23.964624 |
|
||
| 19 | 0.882096 | 24.003061 |
|
||
| 20 | 0.884839 | 24.077692 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.649144 eV f = 0.0000 <S**2> = 0.0032
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.628993
|
||
1A -> 4B = -0.260652
|
||
2A -> 1B = 0.658104
|
||
2A -> 3B = 0.306895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.655388 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.637457
|
||
1A -> 3B = -0.299670
|
||
2A -> 2B = -0.650603
|
||
2A -> 4B = 0.266931
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.954625 eV f = 0.0000 <S**2> = 0.2908
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.625910
|
||
1A -> 4B = 0.134828
|
||
2A -> 1B = 0.740666
|
||
2A -> 3B = -0.184091
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.958897 eV f = 0.0000 <S**2> = 0.2760
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.755108
|
||
1A -> 3B = 0.152875
|
||
2A -> 2B = 0.620568
|
||
2A -> 4B = -0.113379
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.435705 eV f = 0.0000 <S**2> = 0.9516
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.137709
|
||
1A -> 3B = 0.643649
|
||
1A -> 5B = -0.115318
|
||
2A -> 2B = -0.429238
|
||
2A -> 4B = -0.591493
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.448720 eV f = 0.0000 <S**2> = 0.9246
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.454069
|
||
1A -> 4B = 0.550889
|
||
2A -> 1B = 0.119409
|
||
2A -> 3B = -0.666446
|
||
2A -> 5B = 0.112265
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.799686 eV f = 0.0000 <S**2> = 0.9205
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.420097
|
||
1A -> 10B = -0.483049
|
||
2A -> 3B = -0.390647
|
||
2A -> 5B = -0.653252
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.858947 eV f = 0.0000 <S**2> = 0.9126
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.419825
|
||
1A -> 5B = -0.626934
|
||
2A -> 4B = -0.410312
|
||
2A -> 10B = -0.500192
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.282750 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.626040
|
||
1A -> 9B = 0.271018
|
||
2A -> 6B = -0.726805
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.282750 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.271018
|
||
1A -> 9B = 0.626040
|
||
2A -> 7B = -0.726805
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.289868 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.316924
|
||
1A -> 7B = -0.625795
|
||
2A -> 9B = 0.705148
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.289868 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.625795
|
||
1A -> 7B = 0.316924
|
||
2A -> 8B = -0.705148
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.241925 eV f = 0.0000 <S**2> = 0.8787
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.523981
|
||
1A -> 5B = -0.474266
|
||
2A -> 4B = 0.617749
|
||
2A -> 10B = -0.339165
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.263331 eV f = 0.0000 <S**2> = 0.8785
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.647057
|
||
1A -> 10B = -0.311922
|
||
2A -> 3B = 0.502665
|
||
2A -> 5B = -0.476855
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.956191 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.693913
|
||
1A -> 7B = -0.154343
|
||
2A -> 8B = -0.695665
|
||
2A -> 9B = 0.103222
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.956191 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.154343
|
||
1A -> 7B = -0.693913
|
||
2A -> 8B = -0.103222
|
||
2A -> 9B = -0.695665
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.964624 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.726269
|
||
2A -> 6B = -0.658299
|
||
2A -> 7B = 0.186573
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.964624 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.726269
|
||
2A -> 6B = 0.186573
|
||
2A -> 7B = 0.658299
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.003061 eV f = 0.0000 <S**2> = 0.9967
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.104468
|
||
1A -> 5B = 0.597704
|
||
2A -> 10B = -0.788701
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.077692 eV f = 0.0000 <S**2> = 0.9961
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.809972
|
||
2A -> 3B = -0.108190
|
||
2A -> 5B = -0.568143
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9997967065
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.521 seconds
|
||
|
||
Total CPU time for QuAcK = 18.165 seconds
|
||
|