BSEdyn/Data/C2H2_aVTZ.out

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******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 4
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.1404835100
Atom n. 2
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.1404835100
Atom n. 3
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.1400904300
Atom n. 4
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -3.1400904300
------------------
Nuclear repulsion energy = 24.7465526559
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.3643000000 -0.0089830000
s-type shell with K = 8
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.3643000000 0.5986840000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0440200000 1.0000000000
p-type shell with K = 3
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0356900000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1000000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.2680000000 1.0000000000
------------------
Atom n. 2
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.3643000000 -0.0089830000
s-type shell with K = 8
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.3643000000 0.5986840000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0440200000 1.0000000000
p-type shell with K = 3
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0356900000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1000000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.2680000000 1.0000000000
------------------
Atom n. 3
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 4
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 46
------------------
------------------
Number of basis functions 160
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.000000 0.603518
2 6 C 0.000000 0.000000 -0.603518
3 1 H 0.000000 0.000000 1.661664
4 1 H 0.000000 0.000000 -1.661664
-----------------------------------------------------------------------
Nuclear repulsion :
24.7465508621
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 1.1405 8.23600000e+03 5.31000000e-04
1.23500000e+03 4.10800000e-03
2.80800000e+02 2.10870000e-02
7.92700000e+01 8.18530000e-02
2.55900000e+01 2.34817000e-01
8.99700000e+00 4.34401000e-01
3.31900000e+00 3.46129000e-01
3.64300000e-01 -8.98300000e-03
8.23600000e+03 -1.13000000e-04
1.23500000e+03 -8.78000000e-04
2.80800000e+02 -4.54000000e-03
7.92700000e+01 -1.81330000e-02
2.55900000e+01 -5.57600000e-02
8.99700000e+00 -1.26895000e-01
3.31900000e+00 -1.70352000e-01
3.64300000e-01 5.98684000e-01
9.05900000e-01 1.00000000e+00
1.28500000e-01 1.00000000e+00
4.40200000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 1.1405 1.87100000e+01 1.40310000e-02
4.13300000e+00 8.68660000e-02
1.20000000e+00 2.90216000e-01
3.82700000e-01 1.00000000e+00
1.20900000e-01 1.00000000e+00
3.56900000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 1.1405 1.09700000e+00 1.00000000e+00
3.18000000e-01 1.00000000e+00
1.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 1.1405 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 0.0000 -1.1405 8.23600000e+03 5.31000000e-04
1.23500000e+03 4.10800000e-03
2.80800000e+02 2.10870000e-02
7.92700000e+01 8.18530000e-02
2.55900000e+01 2.34817000e-01
8.99700000e+00 4.34401000e-01
3.31900000e+00 3.46129000e-01
3.64300000e-01 -8.98300000e-03
8.23600000e+03 -1.13000000e-04
1.23500000e+03 -8.78000000e-04
2.80800000e+02 -4.54000000e-03
7.92700000e+01 -1.81330000e-02
2.55900000e+01 -5.57600000e-02
8.99700000e+00 -1.26895000e-01
3.31900000e+00 -1.70352000e-01
3.64300000e-01 5.98684000e-01
9.05900000e-01 1.00000000e+00
1.28500000e-01 1.00000000e+00
4.40200000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 0.0000 -1.1405 1.87100000e+01 1.40310000e-02
4.13300000e+00 8.68660000e-02
1.20000000e+00 2.90216000e-01
3.82700000e-01 1.00000000e+00
1.20900000e-01 1.00000000e+00
3.56900000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 0.0000 -1.1405 1.09700000e+00 1.00000000e+00
3.18000000e-01 1.00000000e+00
1.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 0.0000 -1.1405 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
111-114S 0.0000 0.0000 3.1401 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
115-123P 0.0000 0.0000 3.1401 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
124-135D 0.0000 0.0000 3.1401 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
136-139S 0.0000 0.0000 -3.1401 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
140-148P 0.0000 0.0000 -3.1401 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
149-160D 0.0000 0.0000 -3.1401 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
1073 significant shell pairs computed in 0.306747 seconds
1
2
3
4
5
8
11
14
17
23
29
35
45
55
56
57
58
59
60
63
66
69
72
78
84
90
100
110
111
112
113
114
117
120
123
129
135
136
137
138
139
142
145
148
154
2020-06-10 10:18:44 +02:00
Computed ERIs in 73.907750 seconds
Scaling integrals by 1.0000000000000000
2020-06-10 10:18:44 +02:00
Total CPU time for reading integrals = 31.374 seconds
Eigenvalue 1 is very small in Lowdin orthogonalization = 3.0307232925702400E-007
Eigenvalue 2 is very small in Lowdin orthogonalization = 3.2097561717951528E-007
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
2020-06-10 10:18:44 +02:00
| 1 | -47.2009841467 | 1.449079 | 0.000000 |
| 2 | -91.7638263539 | 1.383516 | 0.252487 |
| 3 | -76.0523003998 | 0.245319 | 0.205609 |
| 4 | -76.5783350721 | 0.237979 | 0.205339 |
| 5 | -76.6889720277 | 0.238282 | 0.180900 |
| 6 | -77.2953251153 | 0.241130 | 0.241203 |
| 7 | -78.0911249492 | 0.177450 | 0.438419 |
| 8 | -76.8452324350 | 0.006319 | 0.440330 |
| 9 | -76.8451950929 | 0.000876 | 0.439594 |
| 10 | -76.8510295125 | 0.000082 | 0.439624 |
| 11 | -76.8503757750 | 0.000015 | 0.439608 |
| 12 | -76.8504168272 | 0.000002 | 0.439609 |
| 13 | -76.8504144184 | 0.000000 | 0.439608 |
| 14 | -76.8504153875 | 0.000000 | 0.439608 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
2020-06-10 10:18:44 +02:00
One-electron energy = -151.6183791400
Kinetic energy = 76.6867996584
Potential energy = -228.3051787984
-----------------------------------------
2020-06-10 10:18:44 +02:00
Two-electron energy = 50.0214110966
Coulomb energy = 61.0022774768
Exchange energy = -10.9808663802
-----------------------------------------
2020-06-10 10:18:44 +02:00
Electronic energy = -101.5969680434
Nuclear repulsion = 24.7465526559
2020-06-10 10:18:44 +02:00
Hartree-Fock energy = -76.8504153875
-----------------------------------------
HF HOMO energy (eV) = -11.161904
HF LUMO energy (eV) = 0.800452
HF HOMO-LUMO gap (eV) = 11.962356
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
2020-06-10 10:18:44 +02:00
1 -0.70629589 -0.70692093 -0.01354635 0.00622625 -0.00041277
2 -0.00101979 -0.00069291 0.68076352 -0.45090939 -0.01856029
3 -0.03669583 -0.03680879 0.09243009 -0.05909264 0.00201446
4 0.18004345 0.26983041 0.33316947 -1.29750483 -0.37559331
5 -0.00251600 -0.01119620 0.00653786 -0.03899919 0.00455711
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
8 -0.00278464 -0.00427739 -0.27237737 -0.31680782 -0.62227649
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
11 0.00011105 0.00946679 -0.02434992 -0.08350992 -0.22764279
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
14 0.05947861 -0.05225234 0.01424032 -0.07202035 -0.21003980
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
17 -0.00101090 0.00018168 -0.00577327 0.01625178 0.00007719
18 -0.00123196 -0.00127510 -0.00709957 0.00401070 -0.00024796
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
21 -0.00123196 -0.00127510 -0.00709957 0.00401070 -0.00024796
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
23 -0.00244042 -0.00238366 0.02276750 -0.01554109 0.00250427
24 -0.00900436 -0.01098851 -0.00521418 0.02141466 0.01453621
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
27 -0.00900436 -0.01098851 -0.00521418 0.02141466 0.01453621
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
29 -0.01367455 -0.00420662 0.00417334 -0.07049606 -0.03558271
30 0.00827973 0.01450391 -0.00092467 -0.07318113 -0.01949957
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
33 0.00827973 0.01450391 -0.00092467 -0.07318113 -0.01949957
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
35 0.12579203 0.04732376 0.20767755 -0.26284362 -0.16716799
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
38 -0.00082545 -0.00085510 -0.00103937 -0.00213550 0.00058324
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
43 -0.00082545 -0.00085510 -0.00103937 -0.00213550 0.00058324
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
45 -0.00204010 -0.00135908 -0.01178685 -0.00057367 -0.01710042
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
48 -0.00190071 -0.00063895 0.00759469 0.01940024 0.00547351
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
53 -0.00190071 -0.00063895 0.00759469 0.01940024 0.00547351
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
55 -0.00007906 0.00433249 0.10553997 -0.00738772 0.01060992
56 -0.70631864 0.70689821 -0.01354635 -0.00622625 -0.00041278
57 -0.00101981 0.00069287 0.68076359 0.45090933 -0.01856004
58 -0.03669702 0.03680761 0.09243010 0.05909263 0.00201449
59 0.18005216 -0.26982462 0.33316924 1.29750507 -0.37559245
60 -0.00251637 0.01119612 0.00653803 0.03899918 0.00455704
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
63 0.00278478 -0.00427730 0.27237734 -0.31680820 0.62227634
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
66 -0.00011136 0.00946679 0.02434991 -0.08351005 0.22764275
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
69 -0.05947693 -0.05225425 -0.01424040 -0.07202049 0.21003981
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
72 0.00101089 0.00018172 0.00577330 0.01625178 -0.00007720
73 -0.00123200 0.00127506 -0.00709957 -0.00401070 -0.00024796
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
76 -0.00123200 0.00127506 -0.00709957 -0.00401070 -0.00024796
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
78 -0.00244050 0.00238358 0.02276750 0.01554109 0.00250428
79 -0.00900471 0.01098822 -0.00521418 -0.02141467 0.01453620
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
82 -0.00900471 0.01098822 -0.00521418 -0.02141467 0.01453620
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
84 -0.01367468 0.00420619 0.00417335 0.07049607 -0.03558268
85 0.00828020 -0.01450364 -0.00092470 0.07318115 -0.01949952
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
88 0.00828020 -0.01450364 -0.00092470 0.07318115 -0.01949952
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
90 0.12579356 -0.04731972 0.20767750 0.26284374 -0.16716782
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
93 0.00082548 -0.00085507 0.00103937 -0.00213550 -0.00058324
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
98 0.00082548 -0.00085507 0.00103937 -0.00213550 -0.00058324
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
100 0.00204014 -0.00135901 0.01178685 -0.00057368 0.01710042
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
103 0.00190073 -0.00063889 -0.00759469 0.01940024 -0.00547351
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
108 0.00190073 -0.00063889 -0.00759469 0.01940024 -0.00547351
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
110 0.00007892 0.00433249 -0.10553998 -0.00738771 -0.01060992
111 -0.00174518 -0.00016508 0.19290456 -0.55827661 -0.55246206
112 -0.00081973 -0.00926565 -0.07483297 -0.09515692 -0.14495453
113 -0.29617577 -0.07751436 -0.38151710 0.58542767 0.44899883
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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101 -0.01657440 -0.00002997 0.00000000 0.00000000 -0.17880673
102 -0.00001340 0.00741230 0.00000000 0.00000000 -0.00014462
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104 -0.00741230 -0.00001340 0.00000000 0.00000000 -0.07996480
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2020-06-10 10:18:44 +02:00
106 -0.01131604 -0.00002046 0.00000000 0.00000000 -0.08947649
107 -0.00002997 0.01657440 0.00000000 0.00000000 -0.00032339
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109 -0.00002046 0.01131604 0.00000000 0.00000000 -0.00016183
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111 0.00000000 0.00000000 0.06812795 -0.05110450 0.00000000
112 0.00000000 0.00000000 0.62586692 -0.24849089 0.00000000
113 0.00000000 0.00000000 21.93483748 1.34263537 0.00000000
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116 -0.00000768 0.00424503 0.00000000 0.00000000 -0.00000564
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118 -0.00833866 -0.00001508 0.00000000 0.00000000 0.04451508
119 -0.00001508 0.00833866 0.00000000 0.00000000 0.00008051
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121 -0.00182784 -0.00000331 0.00000000 0.00000000 0.39159335
122 -0.00000331 0.00182784 0.00000000 0.00000000 0.00070824
123 0.00000000 0.00000000 -3.15287087 0.17193344 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
132 -0.00123431 -0.00000223 0.00000000 0.00000000 -0.06635156
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2020-06-10 10:18:44 +02:00
151 -0.00014185 -0.00000026 0.00000000 0.00000000 0.00010951
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2020-06-10 10:18:44 +02:00
157 0.00123431 0.00000223 0.00000000 0.00000000 0.06635176
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11 12 13 14 15
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
87 -0.00046369 -0.00302508 -1.65303959 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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41 42 43 44 45
2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
46 -0.00277299 -0.92167237 0.46708328 0.00089735 0.00000000
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49 -0.00124012 -0.41218442 0.20888599 0.00040131 0.00000000
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2020-06-10 10:18:44 +02:00
51 -0.00634241 -2.10805450 -3.09885871 -0.00595347 0.00000000
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54 2.10805451 -0.00634241 -0.00595347 3.09885871 0.00000000
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2020-06-10 10:18:44 +02:00
57 0.00000000 0.00000000 0.00000000 0.00000000 0.43698158
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60 -0.00000000 0.00000000 -0.00000000 0.00000000 -21.46424255
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62 -0.23549693 0.00070853 -0.00006898 0.03590381 0.00000000
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2020-06-10 10:18:44 +02:00
64 0.00616926 2.05050545 -0.64251423 -0.00123439 0.00000000
65 -2.05050545 0.00616926 -0.00123439 0.64251423 0.00000000
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67 -0.00639972 -2.12710292 0.02284052 0.00004388 0.00000000
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69 -0.00000000 0.00000000 -0.00000000 0.00000000 8.43071840
70 0.00047166 0.15676705 -0.05179478 -0.00009951 0.00000000
71 -0.15676705 0.00047166 -0.00009951 0.05179478 0.00000000
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2020-06-10 10:18:44 +02:00
75 -0.00144135 -0.47906832 0.05095334 0.00009789 0.00000000
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2020-06-10 10:18:44 +02:00
81 -0.00090073 -0.29938033 1.60523000 0.00308394 0.00000000
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83 0.29938033 -0.00090073 0.00308394 -1.60523000 0.00000000
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85 0.00000000 -0.00000000 0.00000000 -0.00000000 15.57811269
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2020-06-10 10:18:44 +02:00
87 -0.00250030 -0.83103617 -0.43801671 -0.00084151 0.00000000
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89 0.83103617 -0.00250030 -0.00084151 0.43801671 0.00000000
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2020-06-10 10:18:44 +02:00
96 0.00143608 0.47731498 0.19557950 0.00037574 0.00000000
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2020-06-10 10:18:44 +02:00
101 0.00277299 0.92167213 0.46708389 0.00089735 0.00000000
102 -0.41218431 0.00124012 0.00040131 -0.20888626 0.00000000
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104 0.00124012 0.41218431 0.20888626 0.00040131 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00634241 2.10805625 -3.09885738 -0.00595347 0.00000000
107 -0.92167213 0.00277299 0.00089735 -0.46708389 0.00000000
108 0.00000000 0.00000000 0.00000000 0.00000000 2.42906356
109 -2.10805625 0.00634241 -0.00595347 3.09885738 0.00000000
110 0.00000000 0.00000000 0.00000000 0.00000000 23.70241238
111 0.00000000 0.00000000 0.00000000 0.00000000 0.06014673
2020-06-10 10:18:44 +02:00
112 0.00000000 0.00000000 0.00000000 0.00000000 -42.25808193
113 0.00000000 0.00000000 -0.00000000 0.00000000 97.20090149
114 0.00000000 0.00000000 0.00000000 0.00000000 0.92174821
115 -0.00139297 -0.46298701 -1.10275390 -0.00211859 0.00000000
116 0.46298701 -0.00139297 -0.00211859 1.10275390 0.00000000
117 0.00000000 0.00000000 0.00000000 0.00000000 0.08309604
2020-06-10 10:18:44 +02:00
118 0.00801500 2.66398104 4.04304287 0.00776742 0.00000000
119 -2.66398105 0.00801500 0.00776742 -4.04304287 0.00000000
120 0.00000000 0.00000000 0.00000000 0.00000000 11.13165313
121 0.00201754 0.67057993 0.28586252 0.00054919 0.00000000
122 -0.67057994 0.00201754 0.00054919 -0.28586252 0.00000000
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2020-06-10 10:18:44 +02:00
126 -0.00301322 -1.00151906 -0.48968524 -0.00094077 0.00000000
127 0.00000000 0.00000000 0.00000000 0.00000000 -0.26304068
2020-06-10 10:18:44 +02:00
128 1.00151906 -0.00301322 -0.00094077 0.48968524 0.00000000
129 0.00000000 0.00000000 0.00000000 0.00000000 -1.78749731
2020-06-10 10:18:44 +02:00
130 0.00000000 0.00000000 0.00000000 0.00000000 -2.54960761
131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
132 -0.00138712 -0.46104471 -0.88999777 -0.00170985 0.00000000
133 0.00000000 0.00000000 0.00000000 0.00000000 -2.54960761
134 0.46104471 -0.00138712 -0.00170985 0.88999777 0.00000000
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2020-06-10 10:18:44 +02:00
137 0.00000000 0.00000000 0.00000000 0.00000000 42.25808178
138 -0.00000000 0.00000000 -0.00000000 0.00000000 -97.20089128
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140 0.00139297 0.46298760 -1.10275358 -0.00211859 0.00000000
141 -0.46298760 0.00139297 -0.00211859 1.10275358 0.00000000
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2020-06-10 10:18:44 +02:00
143 -0.00801501 -2.66398332 4.04304118 0.00776742 0.00000000
144 2.66398332 -0.00801501 0.00776742 -4.04304118 0.00000000
145 0.00000000 0.00000000 0.00000000 0.00000000 11.13165297
146 -0.00201754 -0.67058008 0.28586201 0.00054919 0.00000000
147 0.67058008 -0.00201754 0.00054919 -0.28586201 0.00000000
148 -0.00000000 0.00000000 -0.00000000 0.00000000 -14.89887257
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2020-06-10 10:18:44 +02:00
151 -0.00301323 -1.00151936 0.48968468 0.00094077 0.00000000
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2020-06-10 10:18:44 +02:00
153 1.00151936 -0.00301323 0.00094077 -0.48968468 0.00000000
154 0.00000000 0.00000000 0.00000000 0.00000000 1.78749741
155 0.00000000 0.00000000 0.00000000 0.00000000 2.54960784
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2020-06-10 10:18:44 +02:00
157 -0.00138713 -0.46104520 0.88999744 0.00170985 0.00000000
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159 0.46104520 -0.00138713 0.00170985 -0.88999744 0.00000000
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141 142 143 144 145
1 0.15515079 0.00000000 0.00000000 0.10494142 -0.04002590
2020-06-10 10:18:44 +02:00
2 0.28293816 0.00000000 0.00000000 0.16853384 0.05321321
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
26 0.00000000 0.00113494 0.64916502 0.00000000 0.00000000
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29 -7.41945910 0.00000000 0.00000000 -13.68874061 -15.17027147
30 -0.12602245 0.00000000 0.00000000 1.17659067 1.70730848
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2020-06-10 10:18:44 +02:00
32 0.00000000 -0.00093786 -0.53643801 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
41 0.00000000 0.00215492 1.23257134 0.00000000 0.00000000
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43 -0.04215094 0.00000000 0.00000000 0.10940538 0.93092846
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2020-06-10 10:18:44 +02:00
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53 -0.42069589 0.00000000 0.00000000 0.34256259 -3.74326581
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56 0.15515079 0.00000000 0.00000000 0.10494140 0.04002589
57 0.28293815 0.00000000 0.00000000 0.16853372 -0.05321324
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60 -1.22611522 0.00000000 0.00000000 -0.61178094 -19.21496026
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2020-06-10 10:18:44 +02:00
64 0.00000000 -0.00134665 -0.77025851 0.00000000 0.00000000
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69 -5.51474043 -0.00000000 0.00000000 -6.86076584 59.31188381
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2020-06-10 10:18:44 +02:00
75 0.00000000 -0.00142371 -0.81433241 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
79 -0.00106791 0.00000000 0.00000000 0.64847851 0.04641058
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2020-06-10 10:18:44 +02:00
81 0.00000000 -0.00113494 -0.64916494 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
87 0.00000000 0.00093786 0.53643801 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
96 0.00000000 0.00215492 1.23257141 0.00000000 0.00000000
97 0.00000000 -0.09108700 0.00015925 0.00000000 0.00000000
98 0.04215086 0.00000000 0.00000000 -0.10940530 0.93092845
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102 0.00000000 -0.06447839 0.00011273 0.00000000 0.00000000
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104 0.00000000 0.00011273 0.06447839 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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111 -4.45152427 0.00000000 0.00000000 -1.42662219 -2.56417751
112 9.80921313 0.00000000 0.00000000 10.33096558 56.51294442
113 3.52715738 -0.00000000 0.00000000 -44.06687854 -66.16872519
114 0.43006196 0.00000000 0.00000000 0.10050083 1.33273307
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2020-06-10 10:18:44 +02:00
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120 -5.48130949 0.00000000 0.00000000 -9.07069144 -16.91602566
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124 -1.84610163 0.00000000 0.00000000 -0.15646264 -1.60433736
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2020-06-10 10:18:44 +02:00
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127 -1.84610163 0.00000000 0.00000000 -0.15646264 -1.60433736
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129 -0.61245430 0.00000000 0.00000000 1.84257271 -0.00595298
130 -3.07791427 0.00000000 0.00000000 -1.65359614 -3.43107254
131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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136 -4.45152459 0.00000000 0.00000000 -1.42662208 2.56417731
137 9.80922103 0.00000000 0.00000000 10.33096079 -56.51294433
138 3.52714607 -0.00000000 0.00000000 -44.06686941 66.16872768
139 0.43006203 0.00000000 0.00000000 0.10050081 -1.33273304
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2020-06-10 10:18:44 +02:00
143 0.00000000 -0.00314878 -1.80103851 0.00000000 0.00000000
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145 5.48131173 0.00000000 0.00000000 9.07069007 -16.91602584
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148 -0.14597891 -0.00000000 0.00000000 -5.16302866 11.69335023
149 -1.84610175 0.00000000 0.00000000 -0.15646257 1.60433723
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2020-06-10 10:18:44 +02:00
151 0.00000000 -0.00187956 -1.07506883 0.00000000 0.00000000
152 -1.84610175 0.00000000 0.00000000 -0.15646257 1.60433723
2020-06-10 10:18:44 +02:00
153 0.00000000 1.07506883 -0.00187956 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
155 -3.07791443 0.00000000 0.00000000 -1.65359609 3.43107242
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2020-06-10 10:18:44 +02:00
157 0.00000000 -0.00020748 -0.11867312 0.00000000 0.00000000
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160 -1.24629398 0.00000000 0.00000000 1.20378344 1.38955070
146 147 148 149 150
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
26 -0.00769482 4.25994457 0.00000000 0.00001118 -0.33603023
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
39 -0.00025637 0.14192760 0.00000000 -0.00009171 2.75722822
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
44 -3.46695663 -0.00626243 0.00000000 2.37675384 0.00007906
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2020-06-10 10:18:44 +02:00
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47 -0.73961086 -0.00133597 0.00000000 1.38271910 0.00004599
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2020-06-10 10:18:44 +02:00
51 0.00516015 -2.85672250 0.00000000 -0.00007170 2.15555494
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54 -2.85672250 -0.00516015 0.00000000 2.15555494 0.00007170
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2020-06-10 10:18:44 +02:00
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61 -0.00012706 0.07034341 0.00000000 -0.00023373 7.02672574
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2020-06-10 10:18:44 +02:00
64 -0.00939806 5.20288004 0.00000000 0.00041996 -12.62579234
65 5.20288004 0.00939806 0.00000000 -12.62579234 -0.00041996
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68 -3.30497797 -0.00596984 0.00000000 -4.03714067 -0.00013429
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70 -0.00001532 0.00848320 0.00000000 -0.00000543 0.16321027
71 0.00848320 0.00001532 0.00000000 0.16321027 0.00000543
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2020-06-10 10:18:44 +02:00
75 -0.00132601 0.73409468 0.00000000 0.00000007 -0.00224554
76 0.00000000 0.00000000 -1.43444064 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
77 0.73409468 0.00132601 0.00000000 -0.00224554 -0.00000007
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2020-06-10 10:18:44 +02:00
81 -0.00769482 4.25994458 0.00000000 -0.00001118 0.33603013
82 0.00000000 0.00000000 -6.00841402 0.00000000 0.00000000
83 4.25994458 0.00769482 0.00000000 0.33603013 0.00001118
84 0.00000000 0.00000000 3.92421081 0.00000000 0.00000000
85 0.00000000 0.00000000 4.68650762 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
87 0.00170652 -0.94475180 0.00000000 -0.00003353 1.00802753
88 0.00000000 0.00000000 4.68650762 0.00000000 0.00000000
89 -0.94475180 -0.00170652 0.00000000 1.00802753 0.00003353
90 0.00000000 -0.00000000 11.34601383 0.00000000 -0.00000000
91 0.00057325 -0.31735978 0.00000000 -0.00020507 6.16534991
92 -0.14192761 -0.00025637 0.00000000 2.75722830 0.00009171
93 0.00000000 0.00000000 -0.03351291 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
94 0.00025637 -0.14192761 0.00000000 -0.00009171 2.75722830
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
96 -0.00626243 3.46695658 0.00000000 -0.00007906 2.37675391
97 -0.31735978 -0.00057325 0.00000000 6.16534991 0.00020507
98 0.00000000 0.00000000 -0.03351291 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
99 3.46695658 0.00626243 0.00000000 2.37675391 0.00007906
100 0.00000000 0.00000000 -1.42827414 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
101 -0.00298733 1.65382014 0.00000000 -0.00010284 3.09185405
102 0.73961085 0.00133597 0.00000000 1.38271917 0.00004599
103 0.00000000 0.00000000 -4.04892131 0.00000000 0.00000000
104 -0.00133597 0.73961085 0.00000000 -0.00004599 1.38271917
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 -0.00516015 2.85672250 0.00000000 -0.00007170 2.15555493
107 1.65382014 0.00298733 0.00000000 3.09185405 0.00010284
108 0.00000000 0.00000000 -4.04892131 0.00000000 0.00000000
109 2.85672250 0.00516015 0.00000000 2.15555493 0.00007170
110 0.00000000 0.00000000 -21.11633377 0.00000000 0.00000000
111 0.00000000 0.00000000 -3.19032044 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
112 -0.00000000 0.00000000 32.32534647 -0.00000000 0.00000000
113 -0.00000000 0.00000000 -13.90336389 0.00000000 0.00000000
114 0.00000000 0.00000000 0.63351233 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
115 -0.00132663 0.73444017 0.00000000 -0.00000156 0.04684379
116 0.73444017 0.00132663 0.00000000 0.04684379 0.00000156
117 0.00000000 0.00000000 -1.02087438 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
118 -0.00232715 1.28833826 0.00000000 -0.00000376 0.11294475
119 1.28833826 0.00232715 0.00000000 0.11294475 0.00000376
120 0.00000000 0.00000000 -10.03965322 0.00000000 0.00000000
121 -0.00060236 0.33347369 0.00000000 -0.00004518 1.35823042
122 0.33347369 0.00060236 0.00000000 1.35823042 0.00004518
123 0.00000000 0.00000000 4.30448850 0.00000000 -0.00000000
124 0.00000000 0.00000000 -0.85615031 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
126 0.00198060 -1.09648695 0.00000000 0.00000130 -0.03906280
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2020-06-10 10:18:44 +02:00
128 -1.09648695 -0.00198060 0.00000000 -0.03906280 -0.00000130
129 0.00000000 0.00000000 1.28903888 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
130 0.00000000 0.00000000 -1.49363462 0.00000000 0.00000000
131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
132 -0.00005742 0.03178776 0.00000000 0.00001533 -0.46080295
133 0.00000000 0.00000000 -1.49363462 0.00000000 0.00000000
134 0.03178776 0.00005742 0.00000000 -0.46080295 -0.00001533
135 0.00000000 0.00000000 -1.09894753 0.00000000 0.00000000
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138 -0.00000000 0.00000000 13.90336303 -0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
140 0.00132663 -0.73444015 0.00000000 -0.00000156 0.04684378
141 -0.73444015 -0.00132663 0.00000000 0.04684378 0.00000156
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2020-06-10 10:18:44 +02:00
143 0.00232715 -1.28833825 0.00000000 -0.00000376 0.11294477
144 -1.28833825 -0.00232715 0.00000000 0.11294477 0.00000376
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146 0.00060236 -0.33347371 0.00000000 -0.00004518 1.35823036
147 -0.33347371 -0.00060236 0.00000000 1.35823036 0.00004518
148 -0.00000000 0.00000000 4.30448839 -0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
151 0.00198060 -1.09648693 0.00000000 -0.00000130 0.03906280
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153 -1.09648693 -0.00198060 0.00000000 0.03906280 0.00000130
154 0.00000000 0.00000000 -1.28903888 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
157 -0.00005742 0.03178775 0.00000000 -0.00001533 0.46080295
158 0.00000000 0.00000000 1.49363451 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
159 0.03178775 0.00005742 0.00000000 0.46080295 0.00001533
160 0.00000000 0.00000000 1.09894751 0.00000000 0.00000000
151 152 153 154 155
2020-06-10 10:18:44 +02:00
1 -0.58356416 1.68294928 2.17630983 0.39738996 -1.33853859
2 -2.54600826 8.37860450 10.65971903 2.44903701 -6.34967212
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4 150.91372384 85.61639667 207.86835973 66.91901425 -40.24496072
5 -57.26186656 -1.55934450 -15.60901838 -0.76908471 0.03719489
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2020-06-10 10:18:44 +02:00
8 0.05876262 -1.00990546 0.29101463 -6.95730157 -5.75981705
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2020-06-10 10:18:44 +02:00
11 -5.91597200 -2.92844092 -9.91633135 13.02516958 10.61554654
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2020-06-10 10:18:44 +02:00
14 -61.44276013 26.88314388 -34.79624324 31.21863264 -6.02948388
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
21 0.33650706 -2.52510984 -2.80231002 -0.73528780 1.51693914
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
27 -3.13544960 -4.56572963 -7.02889358 -2.49205095 1.53551874
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2020-06-10 10:18:44 +02:00
29 1.57681400 -10.66046476 -4.76968036 -1.78089804 8.32407491
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
33 14.18708775 3.46319702 12.62346390 3.92083740 -1.45321331
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
2020-06-10 10:18:44 +02:00
35 30.03999893 59.66176967 38.80762701 37.10016030 -38.80654326
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2020-06-10 10:18:44 +02:00
38 1.52276053 -0.37139728 0.22235302 -2.55606007 -2.17389593
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2020-06-10 10:18:44 +02:00
43 1.52276053 -0.37139728 0.22235302 -2.55606007 -2.17389593
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
48 3.79451307 -0.44679104 -0.64614440 -3.05289352 -1.48328196
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2020-06-10 10:18:44 +02:00
53 3.79451307 -0.44679104 -0.64614440 -3.05289352 -1.48328196
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2020-06-10 10:18:44 +02:00
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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2020-06-10 10:18:44 +02:00
63 0.05876284 1.00990549 0.29101462 6.95730183 5.75981728
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2020-06-10 10:18:44 +02:00
66 -5.91597113 2.92844302 -9.91633105 -13.02517203 -10.61554587
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2020-06-10 10:18:44 +02:00
69 -61.44276712 -26.88312750 -34.79623964 -31.21863744 6.02948971
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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---------------------------------------
MO energies
---------------------------------------
1
1 -11.24420825
2 -11.24048548
2020-06-10 10:18:44 +02:00
3 -1.02976636
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
90 2.08542764
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2020-06-10 10:18:44 +02:00
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98 3.05312357
2020-06-10 10:18:44 +02:00
99 3.13980181
100 3.13980181
101 3.17140813
102 3.17140813
2020-06-10 10:18:44 +02:00
103 3.26339356
104 3.34744700
2020-06-10 10:18:44 +02:00
105 3.34998717
106 3.34998717
107 3.36190712
108 3.36190712
109 3.44173905
110 3.44173905
111 3.52503195
112 3.52503195
113 3.56636893
114 3.57194711
115 3.57194711
116 3.69653155
117 3.69653155
118 3.73523889
119 3.82084888
120 3.82084888
121 3.83193747
122 4.03401799
123 4.03401799
124 4.11192987
125 4.11192987
126 4.17051617
127 4.17051617
128 4.18280662
129 4.19569519
130 4.67594482
131 4.67785658
132 4.67785658
133 4.83408507
134 4.83408507
2020-06-10 10:18:44 +02:00
135 4.94344204
136 5.06433578
137 5.06433578
138 5.10723491
139 5.10723491
140 5.60474419
141 5.78320770
142 5.89973550
143 5.89973550
144 6.15841029
145 6.19917109
146 6.83208662
147 6.83208662
148 7.18655181
149 7.62307685
150 7.62307685
151 8.39067109
2020-06-10 10:18:44 +02:00
152 8.48682951
153 9.31237921
154 9.48977787
155 9.65259228
156 9.90773476
157 9.90773476
158 11.57156032
2020-06-10 10:18:44 +02:00
159 35.19922001
160 36.75675591
2020-06-10 10:18:44 +02:00
Total CPU time for RHF = 10.908 seconds
AO to MO transformation... Please be patient
2020-06-10 10:18:44 +02:00
Total CPU time for AO to MO transformation = 362.623 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
2020-06-10 10:18:44 +02:00
*** Quasiparticle energies obtained by linearization ***
2020-06-10 10:18:44 +02:00
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.440476 | 11.985974 |
| 2 | 0.440476 | 11.985974 |
| 3 | 0.442761 | 12.048136 |
| 4 | 0.442761 | 12.048137 |
| 5 | 0.502241 | 13.666665 |
| 6 | 0.502786 | 13.681495 |
| 7 | 0.504465 | 13.727203 |
| 8 | 0.504465 | 13.727203 |
| 9 | 0.505790 | 13.763238 |
| 10 | 0.505790 | 13.763238 |
| 11 | 0.512678 | 13.950676 |
| 12 | 0.515188 | 14.018992 |
| 13 | 0.515188 | 14.018992 |
| 14 | 0.516663 | 14.059122 |
| 15 | 0.521153 | 14.181303 |
| 16 | 0.521153 | 14.181303 |
| 17 | 0.545534 | 14.844725 |
| 18 | 0.545534 | 14.844726 |
| 19 | 0.599938 | 16.325141 |
| 20 | 0.604082 | 16.437921 |
| 21 | 0.604082 | 16.437922 |
| 22 | 0.620913 | 16.895906 |
| 23 | 0.620913 | 16.895906 |
| 24 | 0.670783 | 18.252927 |
| 25 | 0.670783 | 18.252927 |
| 26 | 0.682306 | 18.566480 |
| 27 | 0.682306 | 18.566480 |
| 28 | 0.687083 | 18.696483 |
| 29 | 0.689063 | 18.750349 |
| 30 | 0.689063 | 18.750349 |
| 31 | 0.697443 | 18.978400 |
| 32 | 0.698165 | 18.998046 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -305.970491 | 10.865038 | 0.578172 | -299.688626 |
| 2 | -305.869189 | 11.224296 | 0.802202 | -296.865033 |
| 3 | -28.021370 | 3.151312 | 0.802220 | -25.493325 |
| 4 | -20.954420 | 1.021031 | 0.906801 | -20.028548 |
| 5 | -18.581914 | 0.692389 | 0.921417 | -17.943935 |
| 6 | -11.161904 | -0.433390 | 0.934149 | -11.566755 |
| 7 | -11.161904 | -0.433390 | 0.934149 | -11.566755 |
| 8 | 0.800452 | -0.090736 | 0.996617 | 0.710023 |
| 9 | 0.879071 | -0.059838 | 0.997760 | 0.819367 |
| 10 | 2.504761 | -0.164501 | 0.994002 | 2.341246 |
| 11 | 2.504761 | -0.164501 | 0.994002 | 2.341246 |
| 12 | 2.519591 | -0.221102 | 0.991238 | 2.300426 |
| 13 | 2.519591 | -0.221102 | 0.991238 | 2.300426 |
| 14 | 2.796855 | -0.156260 | 0.994295 | 2.641486 |
| 15 | 2.981381 | -0.198212 | 0.993015 | 2.784554 |
| 16 | 3.598460 | -0.240152 | 0.991625 | 3.360320 |
| 17 | 5.163237 | -0.965725 | 0.964015 | 4.232263 |
| 18 | 5.163237 | -0.965725 | 0.964015 | 4.232263 |
2020-06-10 10:18:44 +02:00
| 19 | 5.243262 | -0.171653 | 0.993718 | 5.072687 |
| 20 | 6.928930 | -0.575798 | 0.981167 | 6.363976 |
| 21 | 7.232764 | -0.601517 | 0.979735 | 6.643436 |
| 22 | 7.534578 | -0.340152 | 0.987791 | 7.198579 |
| 23 | 7.534578 | -0.340152 | 0.987791 | 7.198579 |
| 24 | 8.174237 | -0.485212 | 0.983409 | 7.697075 |
| 25 | 8.174237 | -0.485212 | 0.983409 | 7.697075 |
| 26 | 9.055161 | -0.371221 | 0.987504 | 8.688579 |
| 27 | 10.100943 | -0.798020 | 0.973339 | 9.324199 |
| 28 | 10.159928 | -0.276822 | 0.989624 | 9.885978 |
| 29 | 10.159928 | -0.276822 | 0.989624 | 9.885978 |
| 30 | 10.684618 | -0.410206 | 0.985079 | 10.280533 |
| 31 | 10.873940 | -0.403985 | 0.983610 | 10.476576 |
| 32 | 10.873940 | -0.403985 | 0.983610 | 10.476576 |
| 33 | 11.310548 | -1.008615 | 0.962713 | 10.339541 |
| 34 | 11.310548 | -1.008615 | 0.962713 | 10.339541 |
| 35 | 11.693619 | -0.807956 | 0.970262 | 10.909689 |
| 36 | 11.693619 | -0.807956 | 0.970262 | 10.909689 |
| 37 | 12.488446 | -0.406990 | 0.984938 | 12.087586 |
| 38 | 15.024176 | -0.911830 | 0.957465 | 14.151132 |
| 39 | 15.635241 | -1.265152 | 0.945350 | 14.439229 |
| 40 | 15.778859 | -0.744904 | 0.949073 | 15.071890 |
| 41 | 15.778859 | -0.744904 | 0.949073 | 15.071890 |
2020-06-10 10:18:44 +02:00
| 42 | 18.771872 | -0.782327 | 0.933000 | 18.041961 |
| 43 | 19.261959 | -0.773819 | 0.936266 | 18.537459 |
| 44 | 21.732108 | -0.764234 | 0.813359 | 21.110512 |
| 45 | 21.901954 | -1.280963 | 0.762313 | 20.925459 |
| 46 | 21.901954 | -1.280963 | 0.762313 | 20.925459 |
| 47 | 23.096323 | -0.883971 | 0.833170 | 22.359826 |
| 48 | 23.096323 | -0.883971 | 0.833170 | 22.359826 |
| 49 | 24.245098 | -1.148213 | 0.505622 | 23.664536 |
| 50 | 24.245098 | -1.148213 | 0.505622 | 23.664536 |
| 51 | 24.314670 | -1.158081 | 0.747166 | 23.449392 |
| 52 | 24.314670 | -1.158081 | 0.747166 | 23.449392 |
| 53 | 24.631433 | -0.817551 | 0.854921 | 23.932492 |
| 54 | 27.485963 | -1.440929 | 0.459485 | 26.823878 |
| 55 | 27.485963 | -1.440929 | 0.459485 | 26.823878 |
2020-06-10 10:18:44 +02:00
| 56 | 27.702748 | -1.605345 | 0.776289 | 26.456537 |
| 57 | 27.964005 | -1.094256 | 0.769965 | 27.121466 |
| 58 | 27.964005 | -1.094256 | 0.769965 | 27.121466 |
| 59 | 28.134576 | -1.614177 | 0.609903 | 27.150085 |
2020-06-10 10:18:44 +02:00
| 60 | 28.637895 | -3.553566 | 0.065585 | 28.404836 |
| 61 | 28.637895 | -3.553566 | 0.065585 | 28.404836 |
| 62 | 31.024333 | -0.749779 | 0.107716 | 30.943570 |
| 63 | 31.024333 | -0.749779 | 0.107716 | 30.943570 |
| 64 | 32.246131 | -2.009597 | 0.228579 | 31.786778 |
| 65 | 32.551274 | -3.002075 | 0.116802 | 32.200626 |
| 66 | 32.551274 | -3.002075 | 0.116802 | 32.200626 |
| 67 | 32.848016 | -1.484253 | 0.545900 | 32.037762 |
| 68 | 32.848016 | -1.484253 | 0.545900 | 32.037762 |
2020-06-10 10:18:44 +02:00
| 69 | 33.120667 | -1.774981 | 0.335326 | 32.525471 |
| 70 | 35.250124 | -1.286083 | 0.323412 | 34.834190 |
2020-06-10 10:18:44 +02:00
| 71 | 35.250124 | -1.286083 | 0.323412 | 34.834190 |
| 72 | 35.284191 | -0.910826 | 0.763386 | 34.588879 |
| 73 | 35.284191 | -0.910826 | 0.763386 | 34.588879 |
2020-06-10 10:18:44 +02:00
| 74 | 36.618417 | -0.902643 | 0.544453 | 36.126969 |
| 75 | 38.398369 | -0.885090 | 0.557890 | 37.904586 |
| 76 | 41.429163 | -1.932441 | 0.496490 | 40.469726 |
2020-06-10 10:18:44 +02:00
| 77 | 41.862700 | -1.336149 | 0.108045 | 41.718336 |
| 78 | 43.638992 | -2.177475 | 0.379515 | 42.812607 |
| 79 | 43.638992 | -2.177475 | 0.379515 | 42.812607 |
| 80 | 44.606275 | -1.744172 | 0.383725 | 43.936993 |
| 81 | 44.606275 | -1.744172 | 0.383725 | 43.936993 |
2020-06-10 10:18:44 +02:00
| 82 | 47.411500 | -2.033365 | 0.171685 | 47.062402 |
| 83 | 52.007975 | -2.690907 | 0.128120 | 51.663217 |
| 84 | 52.007975 | -2.690907 | 0.128120 | 51.663217 |
| 85 | 52.303292 | -1.545331 | 0.118291 | 52.120493 |
| 86 | 52.303292 | -1.545331 | 0.118291 | 52.120493 |
2020-06-10 10:18:44 +02:00
| 87 | 53.757216 | -1.845489 | 0.185194 | 53.415443 |
| 88 | 55.309587 | -1.372123 | 0.095577 | 55.178444 |
| 89 | 55.309587 | -1.372123 | 0.095577 | 55.178444 |
2020-06-10 10:18:44 +02:00
| 90 | 56.747376 | -1.809279 | 0.109545 | 56.549179 |
| 91 | 56.848877 | -1.285748 | 0.306730 | 56.454499 |
| 92 | 56.848877 | -1.285748 | 0.306730 | 56.454499 |
| 93 | 59.664784 | -1.580378 | 0.142994 | 59.438799 |
2020-06-10 10:18:44 +02:00
| 94 | 63.877449 | -2.400116 | 0.155353 | 63.504585 |
| 95 | 65.626004 | -2.619054 | 0.145337 | 65.245358 |
| 96 | 65.626004 | -2.619055 | 0.145337 | 65.245358 |
| 97 | 79.184803 | -1.308966 | 0.178199 | 78.951547 |
| 98 | 83.079724 | -2.092689 | 0.160305 | 82.744255 |
2020-06-10 10:18:44 +02:00
| 99 | 85.438359 | -3.027993 | 0.080389 | 85.194941 |
| 100 | 85.438359 | -3.027992 | 0.080389 | 85.194941 |
| 101 | 86.298411 | 1.073707 | 0.067615 | 86.371009 |
| 102 | 86.298411 | 1.073707 | 0.067615 | 86.371009 |
2020-06-10 10:18:44 +02:00
| 103 | 88.801462 | -3.236444 | 0.052150 | 88.632681 |
| 104 | 91.088673 | -1.839819 | 0.126362 | 90.856189 |
| 105 | 91.157794 | -3.401213 | 0.144702 | 90.665631 |
| 106 | 91.157794 | -3.401213 | 0.144702 | 90.665631 |
| 107 | 91.482152 | -1.898390 | 0.458275 | 90.612167 |
| 108 | 91.482152 | -1.898390 | 0.458275 | 90.612167 |
| 109 | 93.654490 | -1.478005 | 0.139294 | 93.448612 |
| 110 | 93.654490 | -1.478005 | 0.139294 | 93.448612 |
| 111 | 95.921005 | -3.089724 | 0.158399 | 95.431595 |
| 112 | 95.921005 | -3.089724 | 0.158399 | 95.431595 |
2020-06-10 10:18:44 +02:00
| 113 | 97.045842 | -1.076714 | 0.121380 | 96.915150 |
| 114 | 97.197632 | -2.861223 | 0.124091 | 96.842579 |
| 115 | 97.197632 | -2.861223 | 0.124091 | 96.842579 |
2020-06-10 10:18:44 +02:00
| 116 | 100.587747 | -0.874981 | 0.129905 | 100.474082 |
| 117 | 100.587747 | -0.874981 | 0.129905 | 100.474082 |
| 118 | 101.641027 | -3.180851 | 0.149172 | 101.166534 |
| 119 | 103.970594 | -1.180973 | 0.109202 | 103.841629 |
| 120 | 103.970594 | -1.180973 | 0.109202 | 103.841629 |
| 121 | 104.272330 | -3.137694 | 0.086741 | 104.000163 |
| 122 | 109.771221 | -6.425260 | 0.053030 | 109.430491 |
| 123 | 109.771221 | -6.425260 | 0.053030 | 109.430491 |
| 124 | 111.891311 | -14.202131 | 0.014031 | 111.692045 |
| 125 | 111.891311 | -14.202131 | 0.014031 | 111.692045 |
2020-06-10 10:18:44 +02:00
| 126 | 113.485525 | -1.740152 | 0.149477 | 113.225413 |
| 127 | 113.485525 | -1.740152 | 0.149477 | 113.225413 |
| 128 | 113.819965 | -2.728644 | 0.139803 | 113.438493 |
| 129 | 114.170681 | -1.128456 | 0.195973 | 113.949535 |
| 130 | 127.238939 | -7.602335 | 0.030489 | 127.007151 |
| 131 | 127.290961 | -2.829416 | 0.130961 | 126.920417 |
| 132 | 127.290961 | -2.829416 | 0.130961 | 126.920417 |
| 133 | 131.542155 | -3.071369 | 0.126539 | 131.153506 |
| 134 | 131.542155 | -3.071369 | 0.126539 | 131.153506 |
2020-06-10 10:18:44 +02:00
| 135 | 134.517910 | -5.639192 | 0.068331 | 134.132578 |
| 136 | 137.807596 | -2.660471 | 0.138429 | 137.439310 |
| 137 | 137.807596 | -2.660471 | 0.138429 | 137.439310 |
| 138 | 138.974941 | -3.051467 | 0.211849 | 138.328489 |
| 139 | 138.974941 | -3.051467 | 0.211849 | 138.328489 |
| 140 | 152.512858 | -3.821562 | 0.049895 | 152.322180 |
| 141 | 157.369097 | -1.136118 | 0.163393 | 157.183463 |
| 142 | 160.539980 | -3.398690 | 0.046265 | 160.382740 |
| 143 | 160.539980 | -3.398690 | 0.046265 | 160.382740 |
| 144 | 167.578880 | -2.328468 | 0.114148 | 167.313090 |
| 145 | 168.688038 | -1.278241 | 0.076248 | 168.590574 |
| 146 | 185.910546 | -7.302001 | 0.034353 | 185.659702 |
| 147 | 185.910546 | -7.302001 | 0.034353 | 185.659702 |
| 148 | 195.556036 | 0.557786 | 0.050245 | 195.584061 |
| 149 | 207.434487 | -0.662681 | 0.272829 | 207.253688 |
| 150 | 207.434487 | -0.662681 | 0.272829 | 207.253688 |
| 151 | 228.321790 | 0.120596 | 0.174131 | 228.342790 |
| 152 | 230.938394 | -1.606640 | 0.080532 | 230.809008 |
| 153 | 253.402746 | -2.695449 | 0.256989 | 252.710044 |
| 154 | 258.230009 | -1.125834 | 0.149122 | 258.062122 |
| 155 | 262.660415 | -2.608461 | 0.074633 | 262.465737 |
2020-06-10 10:18:44 +02:00
| 156 | 269.603195 | 4.348770 | 0.030945 | 269.737767 |
| 157 | 269.603195 | 4.348770 | 0.030945 | 269.737767 |
| 158 | 314.878195 | -7.092733 | 0.045480 | 314.555620 |
| 159 | 957.819563 | -6.398271 | 0.880708 | 952.184555 |
| 160 | 1000.202274 | -9.038341 | 0.153704 | 998.813047 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -11.566755
G0W0 LUMO energy (eV): 0.710023
G0W0 HOMO-LUMO gap (eV): 12.276779
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
Tr@RPA@G0W0 correlation energy (singlet) = -0.4612267759
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
2020-06-10 10:18:44 +02:00
Tr@RPA@G0W0 correlation energy = -0.4612267759
Tr@RPA@G0W0 total energy = -77.3116421634
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.270790 | 7.368579 |
| 2 | 0.284567 | 7.743470 |
| 3 | 0.284567 | 7.743470 |
2020-06-10 10:18:44 +02:00
| 4 | 0.311578 | 8.478459 |
| 5 | 0.311578 | 8.478459 |
2020-06-10 10:18:44 +02:00
| 6 | 0.329736 | 8.972566 |
| 7 | 0.329736 | 8.972566 |
| 8 | 0.350254 | 9.530892 |
| 9 | 0.350254 | 9.530892 |
| 10 | 0.351682 | 9.569764 |
| 11 | 0.362353 | 9.860138 |
| 12 | 0.363433 | 9.889505 |
| 13 | 0.363433 | 9.889505 |
| 14 | 0.365736 | 9.952189 |
| 15 | 0.396189 | 10.780844 |
| 16 | 0.396769 | 10.796623 |
| 17 | 0.396769 | 10.796623 |
| 18 | 0.399214 | 10.863156 |
| 19 | 0.399214 | 10.863156 |
| 20 | 0.408795 | 11.123868 |
| 21 | 0.408795 | 11.123869 |
| 22 | 0.441115 | 12.003343 |
| 23 | 0.448049 | 12.192046 |
| 24 | 0.448049 | 12.192047 |
| 25 | 0.475146 | 12.929368 |
| 26 | 0.475146 | 12.929368 |
| 27 | 0.478479 | 13.020075 |
| 28 | 0.478479 | 13.020075 |
| 29 | 0.500113 | 13.608764 |
| 30 | 0.500113 | 13.608764 |
| 31 | 0.500863 | 13.629166 |
| 32 | 0.500863 | 13.629166 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.368579 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 12 = -0.293530
6 -> 18 = 0.392791
6 -> 34 = -0.092057
7 -> 13 = 0.293530
7 -> 17 = 0.392791
7 -> 33 = 0.092057
--------------------------------
Excitation n. 2: 7.743470 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 12 = 0.297155
6 -> 13 = 0.097174
6 -> 17 = 0.118658
6 -> 18 = -0.362825
6 -> 34 = 0.071618
7 -> 12 = -0.097174
7 -> 13 = 0.297155
7 -> 17 = 0.362825
7 -> 18 = 0.118658
7 -> 33 = 0.071618
--------------------------------
Excitation n. 3: 7.743470 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 12 = -0.097174
6 -> 13 = 0.297155
6 -> 17 = 0.362825
6 -> 18 = 0.118658
6 -> 33 = 0.071618
7 -> 12 = -0.297155
7 -> 13 = -0.097174
7 -> 17 = -0.118658
7 -> 18 = 0.362825
7 -> 34 = -0.071618
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 4: 8.478459 eV
--------------------------------
7 -> 8 = -0.630992
2020-06-10 10:18:44 +02:00
7 -> 14 = -0.137145
7 -> 16 = -0.277839
--------------------------------
Excitation n. 5: 8.478459 eV
--------------------------------
6 -> 8 = -0.630992
2020-06-10 10:18:44 +02:00
6 -> 14 = -0.137145
6 -> 16 = -0.277839
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 6: 8.972566 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = 0.596137
7 -> 15 = -0.352130
2020-06-10 10:18:44 +02:00
7 -> 20 = 0.135410
--------------------------------
Excitation n. 7: 8.972566 eV
--------------------------------
6 -> 9 = 0.596137
2020-06-10 10:18:44 +02:00
6 -> 15 = -0.352130
6 -> 20 = 0.135410
--------------------------------
Excitation n. 8: 9.530892 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 11 = -0.490958
7 -> 10 = 0.490959
--------------------------------
Excitation n. 9: 9.530892 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 10 = 0.490959
7 -> 11 = 0.490959
--------------------------------
Excitation n. 10: 9.569764 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 11 = -0.491839
7 -> 10 = -0.491838
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 12.276779 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 7.368579 7.053010 -0.315568 1.025609
2 7.743470 7.458043 -0.285426 1.025491
3 7.743470 7.458043 -0.285426 1.025491
2020-06-10 10:18:44 +02:00
4 8.478459 8.457168 -0.021291 1.002577
5 8.478459 8.457168 -0.021291 1.002577
2020-06-10 10:18:44 +02:00
6 8.972566 8.952404 -0.020162 1.002032
7 8.972566 8.952404 -0.020162 1.002032
8 9.530892 9.496186 -0.034706 1.004342
9 9.530892 9.496186 -0.034706 1.004342
10 9.569764 9.536498 -0.033266 1.004133
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
2020-06-10 10:18:44 +02:00
| 1 | 0.214302 | 5.831442 |
| 2 | 0.244024 | 6.640243 |
| 3 | 0.244024 | 6.640243 |
| 4 | 0.270790 | 7.368579 |
| 5 | 0.304625 | 8.289277 |
| 6 | 0.304625 | 8.289278 |
| 7 | 0.324817 | 8.838733 |
| 8 | 0.324817 | 8.838733 |
| 9 | 0.337960 | 9.196355 |
| 10 | 0.345026 | 9.388628 |
| 11 | 0.345026 | 9.388628 |
| 12 | 0.351682 | 9.569764 |
| 13 | 0.353712 | 9.624984 |
| 14 | 0.353712 | 9.624985 |
| 15 | 0.387549 | 10.545752 |
| 16 | 0.391608 | 10.656190 |
| 17 | 0.391608 | 10.656190 |
| 18 | 0.391958 | 10.665720 |
| 19 | 0.391958 | 10.665720 |
| 20 | 0.396189 | 10.780844 |
| 21 | 0.405250 | 11.027403 |
| 22 | 0.405250 | 11.027403 |
| 23 | 0.436680 | 11.882663 |
| 24 | 0.436680 | 11.882663 |
| 25 | 0.459838 | 12.512833 |
| 26 | 0.459838 | 12.512833 |
| 27 | 0.466429 | 12.692190 |
| 28 | 0.466429 | 12.692190 |
| 29 | 0.473334 | 12.880062 |
| 30 | 0.473334 | 12.880062 |
| 31 | 0.478662 | 13.025047 |
| 32 | 0.478662 | 13.025047 |
-------------------------------------------------------------
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 1: 5.831442 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 13 = 0.255129
6 -> 17 = 0.410518
6 -> 33 = 0.127865
7 -> 12 = 0.255129
7 -> 18 = -0.410518
7 -> 34 = 0.127865
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 2: 6.640243 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 12 = -0.249977
6 -> 13 = -0.109424
6 -> 17 = -0.161711
6 -> 18 = 0.369406
6 -> 34 = -0.100412
7 -> 12 = 0.109424
7 -> 13 = -0.249977
7 -> 17 = -0.369406
7 -> 18 = -0.161711
7 -> 33 = -0.100412
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 3: 6.640243 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 12 = -0.109424
6 -> 13 = 0.249977
6 -> 17 = 0.369406
6 -> 18 = 0.161711
6 -> 33 = 0.100412
7 -> 12 = -0.249977
7 -> 13 = -0.109424
7 -> 17 = -0.161711
7 -> 18 = 0.369406
7 -> 34 = -0.100412
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 4: 7.368579 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 12 = 0.293530
6 -> 18 = -0.392791
6 -> 34 = 0.092057
7 -> 13 = -0.293530
7 -> 17 = -0.392791
7 -> 33 = -0.092057
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 5: 8.289277 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 8 = -0.595313
7 -> 14 = -0.194855
7 -> 16 = -0.301484
7 -> 21 = -0.071020
7 -> 26 = 0.092718
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 6: 8.289278 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 8 = -0.595313
6 -> 14 = -0.194855
6 -> 16 = -0.301484
6 -> 21 = -0.071020
6 -> 26 = 0.092718
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 7: 8.838733 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = -0.565346
7 -> 15 = 0.376373
7 -> 20 = -0.179770
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 8: 8.838733 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 9 = 0.565346
6 -> 15 = -0.376373
6 -> 20 = 0.179770
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 9: 9.196355 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 10 = 0.485906
6 -> 35 = 0.093869
7 -> 11 = -0.485906
7 -> 36 = 0.093869
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 10: 9.388628 eV
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 10 = -0.396193
6 -> 11 = 0.287163
7 -> 10 = -0.287164
7 -> 11 = -0.396193
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 12.276779 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
1 5.831442 5.319658 -0.511784 1.030719
2 6.640243 6.234391 -0.405851 1.027990
3 6.640243 6.234391 -0.405851 1.027990
4 7.368579 7.053010 -0.315568 1.025609
5 8.289277 8.252210 -0.037068 1.003588
6 8.289278 8.252210 -0.037068 1.003588
7 8.838733 8.795647 -0.043086 1.003341
8 8.838733 8.795648 -0.043086 1.003341
9 9.196355 9.138384 -0.057971 1.005694
10 9.388628 9.344283 -0.044345 1.004768
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3400676520
2020-06-10 10:18:44 +02:00
Tr@BSE@G0W0 correlation energy (triplet) = -0.0912164132
Tr@BSE@G0W0 correlation energy = -0.4312840652
Tr@BSE@G0W0 total energy = -77.2816994527
-------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
Total CPU time for G0W0 = 1500.047 seconds
2020-06-10 10:18:44 +02:00
Total CPU time for QuAcK = 1910.477 seconds