BSEdyn/Data/CH2O_aVTZ.out

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2020-06-08 10:59:36 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 4
----------------------
----------------------
Number of spin-up electron 8
Number of spin-down electron 8
Total number of electron 16
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.1394766600
Atom n. 2
Z = 8.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.1440288300
Atom n. 3
Z = 1.0000000000
Atom coordinates: 0.0000000000 1.7662762300 -2.2339865300
Atom n. 4
Z = 1.0000000000
Atom coordinates: 0.0000000000 -1.7662762300 -2.2339865300
------------------
Nuclear repulsion energy = 31.2758075552
------------------
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
15330.0000000000 0.0005080000
2299.0000000000 0.0039290000
522.4000000000 0.0202430000
147.3000000000 0.0791810000
47.5500000000 0.2306870000
16.7600000000 0.4331180000
6.2070000000 0.3502600000
0.6882000000 -0.0081540000
s-type shell with K = 8
Exponents Contraction
15330.0000000000 -0.0001150000
2299.0000000000 -0.0008950000
522.4000000000 -0.0046360000
147.3000000000 -0.0187240000
47.5500000000 -0.0584630000
16.7600000000 -0.1364630000
6.2070000000 -0.1757400000
0.6882000000 0.6034180000
s-type shell with K = 1
Exponents Contraction
1.7520000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2384000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0737600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
34.4600000000 0.0159280000
7.7490000000 0.0997400000
2.2800000000 0.3104920000
p-type shell with K = 1
Exponents Contraction
0.7156000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0597400000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.3140000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6450000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.4280000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.5000000000 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 -0.602985
2 8 O 0.000000 0.000000 0.605394
3 1 H 0.000000 0.934673 -1.182175
4 1 H 0.000000 -0.934673 -1.182175
-----------------------------------------------------------------------
Nuclear repulsion :
31.275805291
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -1.1395 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 -1.1395 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 -1.1395 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 -1.1395 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 0.0000 1.1440 1.53300000e+04 5.08000000e-04
2.29900000e+03 3.92900000e-03
5.22400000e+02 2.02430000e-02
1.47300000e+02 7.91810000e-02
4.75500000e+01 2.30687000e-01
1.67600000e+01 4.33118000e-01
6.20700000e+00 3.50260000e-01
6.88200000e-01 -8.15400000e-03
1.53300000e+04 -1.15000000e-04
2.29900000e+03 -8.95000000e-04
5.22400000e+02 -4.63600000e-03
1.47300000e+02 -1.87240000e-02
4.75500000e+01 -5.84630000e-02
1.67600000e+01 -1.36463000e-01
6.20700000e+00 -1.75740000e-01
6.88200000e-01 6.03418000e-01
1.75200000e+00 1.00000000e+00
2.38400000e-01 1.00000000e+00
7.37600000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 0.0000 1.1440 3.44600000e+01 1.59280000e-02
7.74900000e+00 9.97400000e-02
2.28000000e+00 3.10492000e-01
7.15600000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
5.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 0.0000 1.1440 2.31400000e+00 1.00000000e+00
6.45000000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 0.0000 1.1440 1.42800000e+00 1.00000000e+00
5.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
111-114S 0.0000 1.7663 -2.2340 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 1.7663 -2.2340 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
124-135D 0.0000 1.7663 -2.2340 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
136-139S 0.0000 -1.7663 -2.2340 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 -1.7663 -2.2340 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
149-160D 0.0000 -1.7663 -2.2340 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
1081 significant shell pairs computed in 0.439237 seconds
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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 86.501137 seconds
2020-06-08 10:59:36 +02:00
Scaling integrals by 1.0000000000000000
2020-06-10 10:18:44 +02:00
Total CPU time for reading integrals = 50.402 seconds
2020-06-08 10:59:36 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -71.9280261226 | 1.930060 | 0.049798 |
| 2 | -139.9177313289 | 1.869978 | 0.289056 |
| 3 | -114.5126799651 | 0.314498 | 0.567240 |
| 4 | -113.6623032759 | 0.229687 | 0.562683 |
| 5 | -113.6063196716 | 0.187803 | 0.568367 |
| 6 | -113.2482271703 | 0.176678 | 0.511424 |
| 7 | -113.5561181188 | 0.060451 | 0.470762 |
| 8 | -113.9227492498 | 0.007254 | 0.470682 |
| 9 | -113.9186856023 | 0.002322 | 0.470484 |
| 10 | -113.9136988752 | 0.000467 | 0.470023 |
| 11 | -113.9147414274 | 0.000123 | 0.470032 |
| 12 | -113.9143632172 | 0.000030 | 0.470023 |
| 13 | -113.9143547115 | 0.000004 | 0.470020 |
2020-06-10 10:18:44 +02:00
| 14 | -113.9143786001 | 0.000002 | 0.470020 |
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| 15 | -113.9143732240 | 0.000000 | 0.470020 |
| 16 | -113.9143736624 | 0.000000 | 0.470020 |
| 17 | -113.9143732466 | 0.000000 | 0.470020 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -217.3331912396
Kinetic energy = 113.7371585031
Potential energy = -331.0703497427
-----------------------------------------
Two-electron energy = 72.1430104378
Coulomb energy = 86.2310290227
Exchange energy = -14.0880185849
-----------------------------------------
Electronic energy = -145.1901808018
Nuclear repulsion = 31.2758075552
Hartree-Fock energy = -113.9143732466
-----------------------------------------
HF HOMO energy (eV) = -12.087743
HF LUMO energy (eV) = 0.702154
HF HOMO-LUMO gap (eV) = 12.789896
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
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1 -0.00024542 -0.99981744 -0.01476691 -0.00931344 0.00000000
2 -0.00100666 -0.00208707 0.42295126 0.68020551 0.00000000
3 0.00025873 -0.04911607 0.06677114 0.09659623 0.00000000
4 -0.02140544 0.02406210 -0.05230496 0.14444110 0.00000000
5 -0.00362159 0.00383555 -0.00449954 0.01690700 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.63439087
8 -0.00027407 0.00002712 0.28488040 -0.27943719 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.27461264
11 -0.00799680 -0.00191824 0.07738404 -0.14278127 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.12975307
14 0.00300568 -0.00339457 -0.00960010 -0.03838457 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417353
17 -0.00045747 -0.00021438 -0.00079276 0.00129090 0.00000000
18 0.00020465 -0.00141263 -0.00694192 -0.00484945 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.00027759 -0.00199486 -0.00437706 0.01450670 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00316248
23 -0.00068825 -0.00237520 0.02252368 0.00103734 0.00000000
24 -0.00018837 -0.00834793 -0.00257985 -0.01120441 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00351074 -0.01218977 0.02425119 0.04881674 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.03960247
29 0.00037723 -0.01298621 0.04347898 0.00299021 0.00000000
30 -0.00040959 -0.00161592 -0.01270457 -0.01063553 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00335092 -0.00011291 -0.01268672 -0.00907958 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02278293
35 -0.00069439 -0.00122836 -0.04169691 -0.02464857 0.00000000
2020-06-08 10:59:36 +02:00
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00151621
38 0.00035459 0.00019381 -0.00000554 -0.00059722 0.00000000
2020-06-08 10:59:36 +02:00
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
2020-06-10 10:18:44 +02:00
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00798132
43 0.00006877 0.00103817 -0.00639394 -0.00801505 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.01274079
45 -0.00013772 -0.00023913 0.01261908 -0.00237018 0.00000000
2020-06-08 10:59:36 +02:00
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000659
48 -0.00127016 -0.00028458 0.00419835 -0.00384794 0.00000000
2020-06-08 10:59:36 +02:00
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
2020-06-10 10:18:44 +02:00
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00746429
53 -0.00331690 0.00145103 -0.00604789 -0.02688436 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00326304
55 -0.00152473 -0.00125553 0.01304196 -0.00886138 0.00000000
56 -0.99531381 0.00036188 -0.01250094 0.00035072 0.00000000
57 0.01601965 -0.00025429 0.79194133 -0.37121932 0.00000000
58 -0.04948598 0.00020458 0.12100479 -0.05999986 0.00000000
59 0.02660858 0.00758804 0.22392548 -0.17226259 0.00000000
60 0.00843850 0.00062146 0.06075699 -0.00706231 0.00000000
2020-06-08 10:59:36 +02:00
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
62 0.00000000 0.00000000 0.00000000 0.00000000 0.50067959
63 0.00778191 0.00138167 -0.20222200 -0.22209776 0.00000000
2020-06-08 10:59:36 +02:00
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.21992264
66 -0.00671103 -0.00115115 -0.08232764 -0.09035504 0.00000000
2020-06-08 10:59:36 +02:00
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 0.13055086
69 -0.01231002 -0.00466891 -0.01726263 -0.05838881 0.00000000
2020-06-08 10:59:36 +02:00
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
71 0.00000000 0.00000000 0.00000000 0.00000000 0.01850429
72 -0.00110422 -0.00027798 -0.00848935 -0.00503249 0.00000000
73 -0.00260295 0.00005182 -0.00252419 -0.00166879 0.00000000
2020-06-08 10:59:36 +02:00
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 -0.00284077 0.00009307 -0.00206475 -0.00219569 0.00000000
77 0.00000000 0.00000000 0.00000000 0.00000000 -0.00717646
78 -0.00297931 0.00002343 0.00943835 0.00232256 0.00000000
79 -0.00885851 0.00042352 -0.00971222 -0.00084293 0.00000000
2020-06-08 10:59:36 +02:00
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 -0.00904586 0.00038260 -0.00979177 -0.00250420 0.00000000
83 0.00000000 0.00000000 0.00000000 0.00000000 -0.02139463
84 -0.00759614 0.00067277 0.01931431 0.00913837 0.00000000
85 -0.00358671 -0.00016815 0.00675197 0.00857987 0.00000000
2020-06-08 10:59:36 +02:00
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 -0.00270556 -0.00051190 0.00851631 0.00838468 0.00000000
89 0.00000000 0.00000000 0.00000000 0.00000000 -0.00857102
90 0.00065075 0.00195534 -0.00224736 0.01483161 0.00000000
2020-06-08 10:59:36 +02:00
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00461629
93 0.00125419 0.00014296 -0.00042456 -0.00217318 0.00000000
2020-06-08 10:59:36 +02:00
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
2020-06-10 10:18:44 +02:00
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00802530
98 0.00126805 0.00012807 0.00014811 -0.00173604 0.00000000
99 0.00000000 0.00000000 0.00000000 0.00000000 0.01010758
100 0.00267879 0.00038605 -0.00997808 -0.00673490 0.00000000
2020-06-08 10:59:36 +02:00
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00894830
103 0.00167571 -0.00016121 0.00334446 -0.00351780 0.00000000
2020-06-08 10:59:36 +02:00
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
2020-06-10 10:18:44 +02:00
107 0.00000000 0.00000000 0.00000000 0.00000000 0.01538315
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
6 7 8 9 10
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
43 -0.00280454 0.00000000 0.00000000 -0.00823358 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
61 0.00000000 0.72590525 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
62 0.00000000 0.00000000 0.81120741 0.00000000 -0.00971692
2020-06-08 10:59:36 +02:00
63 -0.75839497 0.00000000 0.00000000 0.02936348 0.00000000
64 0.00000000 0.32923046 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
66 -0.32633941 0.00000000 0.00000000 0.02808344 0.00000000
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2020-06-10 10:18:44 +02:00
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69 -0.17905318 0.00000000 0.00000000 0.41159590 0.00000000
2020-06-08 10:59:36 +02:00
70 0.00000000 0.02721466 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
71 0.00000000 0.00000000 0.04794850 0.00000000 -0.51816198
72 -0.00754776 0.00000000 0.00000000 0.17966133 0.00000000
2020-06-08 10:59:36 +02:00
73 -0.00502150 0.00000000 0.00000000 0.00096044 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
78 0.01171995 0.00000000 0.00000000 0.00132309 0.00000000
79 -0.01003368 0.00000000 0.00000000 0.01291350 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 -0.03365048 0.00000000 0.00000000 0.00000000
82 -0.01216857 0.00000000 0.00000000 0.01518383 0.00000000
2020-06-10 10:18:44 +02:00
83 0.00000000 0.00000000 -0.01173378 0.00000000 0.00140029
2020-06-08 10:59:36 +02:00
84 0.03585237 0.00000000 0.00000000 -0.01101578 0.00000000
85 0.00984089 0.00000000 0.00000000 -0.01075036 0.00000000
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
89 0.00000000 0.00000000 -0.00672921 0.00000000 0.04906315
2020-06-08 10:59:36 +02:00
90 0.01813215 0.00000000 0.00000000 -0.13989701 0.00000000
91 0.00000000 0.01315951 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
92 0.00000000 0.00000000 0.00747741 0.00000000 -0.00051372
2020-06-08 10:59:36 +02:00
93 -0.00480415 0.00000000 0.00000000 -0.00078540 0.00000000
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96 0.00000000 0.01291775 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
97 0.00000000 0.00000000 0.01223405 0.00000000 -0.00184505
2020-06-08 10:59:36 +02:00
98 -0.00285308 0.00000000 0.00000000 -0.00083505 0.00000000
2020-06-10 10:18:44 +02:00
99 0.00000000 0.00000000 0.00902426 0.00000000 0.00074626
2020-06-08 10:59:36 +02:00
100 -0.02027493 0.00000000 0.00000000 -0.00140208 0.00000000
101 0.00000000 0.02420986 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
102 0.00000000 0.00000000 0.00980536 0.00000000 0.00077088
2020-06-08 10:59:36 +02:00
103 -0.00414231 0.00000000 0.00000000 -0.01208190 0.00000000
104 0.00000000 0.00887705 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.01658819 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
107 0.00000000 0.00000000 0.02134063 0.00000000 0.00404073
2020-06-08 10:59:36 +02:00
108 -0.00306616 0.00000000 0.00000000 -0.01437387 0.00000000
2020-06-10 10:18:44 +02:00
109 0.00000000 0.00000000 0.01373237 0.00000000 -0.01029014
2020-06-08 10:59:36 +02:00
110 -0.02473517 0.00000000 0.00000000 -0.00399605 0.00000000
2020-06-10 10:18:44 +02:00
111 -0.24725279 0.00000000 -0.45028292 0.03125147 0.06425109
112 -0.09681798 0.00000000 -0.12506329 -0.12575568 0.16539833
113 -0.00792829 0.00000000 -0.01254952 -0.22432312 -2.22614694
114 0.00240840 0.00000000 0.01469451 -1.73133483 -5.40907697
2020-06-08 10:59:36 +02:00
115 0.00000000 0.00329593 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
116 0.00656358 0.00000000 0.00541892 -0.00076118 -0.00119995
117 -0.00110584 0.00000000 -0.00296753 -0.00019103 0.00187026
2020-06-08 10:59:36 +02:00
118 0.00000000 0.00865983 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
119 0.01393268 0.00000000 -0.00751651 0.02807828 -0.01819675
120 -0.00433410 0.00000000 0.00321677 -0.01151348 -0.00387384
2020-06-08 10:59:36 +02:00
121 0.00000000 0.00266185 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
122 -0.01020744 0.00000000 -0.01595715 0.11448100 0.38112949
123 -0.00724016 0.00000000 -0.00043110 0.07742301 -0.42587277
124 -0.00045224 0.00000000 -0.00078854 0.00218660 0.00430728
2020-06-08 10:59:36 +02:00
125 0.00000000 -0.00097678 0.00000000 0.00000000 0.00000000
126 0.00000000 0.00116130 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
127 -0.00350202 0.00000000 -0.00153166 0.00005999 0.00438700
128 0.00113356 0.00000000 0.00011702 0.00213774 -0.00070052
129 0.00071290 0.00000000 0.00005046 0.00148883 0.00397995
130 -0.00152658 0.00000000 -0.00247045 0.00149637 0.07462152
2020-06-08 10:59:36 +02:00
131 0.00000000 -0.00127551 0.00000000 0.00000000 0.00000000
132 0.00000000 -0.00101786 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
133 -0.00224293 0.00000000 -0.00182874 -0.00717760 0.06986231
134 0.00105259 0.00000000 0.00129747 -0.00737627 0.01622073
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136 -0.24725279 0.00000000 0.45028292 0.03125147 -0.06425109
137 -0.09681798 0.00000000 0.12506329 -0.12575568 -0.16539833
138 -0.00792829 0.00000000 0.01254952 -0.22432312 2.22614693
139 0.00240840 0.00000000 -0.01469451 -1.73133483 5.40907697
2020-06-08 10:59:36 +02:00
140 0.00000000 0.00329593 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
141 -0.00656358 0.00000000 0.00541892 0.00076118 -0.00119995
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
144 -0.01393268 0.00000000 -0.00751651 -0.02807829 -0.01819675
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2020-06-08 10:59:36 +02:00
146 0.00000000 0.00266185 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
150 0.00000000 0.00097678 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
152 -0.00350202 0.00000000 0.00153166 0.00005999 -0.00438700
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
11 12 13 14 15
2020-06-10 10:18:44 +02:00
1 0.00000000 -0.00032432 0.00000000 -0.01433421 0.00000000
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
8 0.00000000 -0.01627005 0.00000000 -0.12568522 -0.00000000
9 -0.19349858 0.00000000 0.08640564 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
10 0.00000000 -0.00000000 0.00000000 -0.00000000 0.71520705
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.12672823
2020-06-10 10:18:44 +02:00
29 0.00000000 0.05322640 0.00000000 0.07516340 -0.00000000
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2020-06-08 10:59:36 +02:00
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
32 -0.02139154 0.00000000 0.01013304 0.00000000 0.00000000
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
38 0.00000000 0.00207626 0.00000000 0.00505550 0.00000000
39 -0.00753153 0.00000000 -0.00509459 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
121 0.00000000 0.00000000 0.00000000 0.56031403 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
126 127 128 129 130
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
68 0.00000000 -0.00000000 -0.74681900 -0.00000000 3.07371250
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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102 0.00000000 0.00000000 -0.34452968 0.00000000 -1.04751886
103 0.00000000 -0.05158810 0.00000000 0.77665196 0.00000000
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2020-06-10 10:18:44 +02:00
105 -0.35325175 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
107 0.00000000 -0.00000000 -0.48279835 0.00000000 -2.10699796
2020-06-08 10:59:36 +02:00
108 0.00000000 0.69572557 -0.00000000 0.59744380 0.00000000
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2020-06-10 10:18:44 +02:00
113 0.00000000 -1.93467514 1.81081888 21.19215810 0.80152022
2020-06-08 10:59:36 +02:00
114 0.00000000 0.10291644 0.48864873 0.26021461 -0.35324507
2020-06-10 10:18:44 +02:00
115 -0.52495621 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
116 0.00000000 -0.04856673 -0.57244641 -0.52034785 0.20954135
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2020-06-10 10:18:44 +02:00
118 -0.18691385 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
119 0.00000000 -0.63953720 2.33293149 1.75081429 -0.44267967
120 0.00000000 -1.92968729 -0.04422933 0.14362963 1.03193060
2020-06-10 10:18:44 +02:00
121 0.40943314 0.00000000 0.00000000 0.00000000 0.00000000
122 0.00000000 0.34504650 0.21717745 -2.63645692 -0.49421286
2020-06-08 10:59:36 +02:00
123 0.00000000 -0.35347467 0.26101414 2.94373673 0.53241244
124 0.00000000 -0.31115283 -0.62559038 -0.87522107 0.27155550
2020-06-10 10:18:44 +02:00
125 0.82450914 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-08 10:59:36 +02:00
127 0.00000000 0.57073734 -1.21477468 -1.17558544 0.05344190
128 0.00000000 0.54217466 0.23168509 -0.24861198 -0.37113185
129 0.00000000 -0.90228422 -0.28252895 -0.73397841 0.87141170
130 0.00000000 -0.17001788 -1.04775526 -1.41873812 0.38681463
2020-06-10 10:18:44 +02:00
131 -0.20281531 0.00000000 0.00000000 0.00000000 0.00000000
132 0.11111917 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
133 0.00000000 0.14468680 -1.41385221 -1.58560237 0.60747030
134 0.00000000 0.29085162 -0.07001719 0.14275980 -0.02649545
135 0.00000000 -0.30643187 -1.07436258 -0.68917770 0.35670474
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137 0.00000000 -0.30623669 2.44529033 -2.79849597 -0.88075772
2020-06-10 10:18:44 +02:00
138 0.00000000 -1.93467514 -1.81081889 21.19215811 -0.80152022
2020-06-08 10:59:36 +02:00
139 0.00000000 0.10291644 -0.48864873 0.26021461 0.35324507
2020-06-10 10:18:44 +02:00
140 0.52495621 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
141 0.00000000 0.04856673 -0.57244641 0.52034785 0.20954135
142 0.00000000 0.31136431 -0.35397541 0.15967216 -0.22161488
2020-06-10 10:18:44 +02:00
143 0.18691385 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
144 0.00000000 0.63953720 2.33293149 -1.75081429 -0.44267967
145 0.00000000 -1.92968729 0.04422933 0.14362963 -1.03193060
2020-06-10 10:18:44 +02:00
146 -0.40943314 0.00000000 0.00000000 0.00000000 0.00000000
147 0.00000000 -0.34504650 0.21717745 2.63645692 -0.49421286
2020-06-08 10:59:36 +02:00
148 0.00000000 -0.35347467 -0.26101414 2.94373673 -0.53241244
149 0.00000000 -0.31115283 0.62559038 -0.87522107 -0.27155550
2020-06-10 10:18:44 +02:00
150 0.82450914 0.00000000 0.00000000 0.00000000 0.00000000
151 0.33246124 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
152 0.00000000 0.57073734 1.21477468 -1.17558544 -0.05344190
153 0.00000000 -0.54217466 0.23168509 0.24861198 -0.37113185
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2020-06-10 10:18:44 +02:00
156 -0.20281531 0.00000000 0.00000000 0.00000000 0.00000000
157 -0.11111917 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
158 0.00000000 0.14468680 1.41385221 -1.58560237 -0.60747030
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131 132 133 134 135
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
5 0.00000000 -0.04617140 1.06723330 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
10 0.00000000 0.00000000 -0.00000000 11.34684702 -8.54092351
11 0.00000000 -13.49143484 5.33973569 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
12 -0.47345770 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
13 0.00000000 -0.00000000 0.00000000 -11.05992272 4.63688406
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
28 0.00000000 -0.00000000 0.00000000 -5.73235745 1.16775171
2020-06-10 10:18:44 +02:00
29 0.00000000 -2.19659480 -5.30044321 -0.00000000 0.00000000
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2020-06-08 10:59:36 +02:00
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.58588242 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
34 0.00000000 0.00000000 0.00000000 1.79137277 -3.29205064
2020-06-10 10:18:44 +02:00
35 0.00000000 6.13021324 -5.36019847 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
48 0.00000000 -1.38141327 0.65329354 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
49 -0.22441465 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
52 0.00000000 0.00000000 -0.00000000 6.42282969 -3.97924164
53 0.00000000 -2.37219106 4.06211568 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
54 0.00000000 0.00000000 0.00000000 2.40221870 -4.30882573
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
58 0.00000000 -2.41751860 4.28276208 0.00000000 -0.00000000
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2020-06-08 10:59:36 +02:00
61 -3.67983979 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 -2.40331748 -0.03815372 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
68 0.00000000 0.00000000 0.00000000 0.77410952 6.41258326
69 0.00000000 -1.93083615 5.95584413 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
70 -0.00753045 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 -0.47919905 1.13529958
2020-06-10 10:18:44 +02:00
72 0.00000000 0.95176987 -0.21356073 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
73 0.00000000 -0.23283609 0.54286688 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
82 0.00000000 -3.45580999 4.93396722 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
83 0.00000000 0.00000000 0.00000000 -0.67970469 -1.04546607
2020-06-10 10:18:44 +02:00
84 0.00000000 -1.31381609 4.11300281 0.00000000 -0.00000000
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2020-06-08 10:59:36 +02:00
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
90 0.00000000 -1.95314504 0.65018906 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
91 -0.10505337 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
110 0.00000000 -3.49396989 -0.21904261 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
111 0.00000000 4.35009900 -1.21607823 5.94297509 -5.35823248
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
114 0.00000000 -0.07940234 -0.03181197 -0.51168444 0.76302060
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2020-06-10 10:18:44 +02:00
120 0.00000000 -1.03260789 -0.00713871 -3.86082393 1.13425686
2020-06-08 10:59:36 +02:00
121 -0.18243932 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
128 0.00000000 0.67964218 0.06230062 1.01960543 -0.19126674
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2020-06-10 10:18:44 +02:00
138 0.00000000 -5.65201760 2.11255006 -6.12079441 2.80609543
2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
146 -0.18243932 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
152 0.00000000 -0.38558557 -0.82185940 -0.79889787 0.35745803
2020-06-08 10:59:36 +02:00
153 0.00000000 -0.67964218 -0.06230062 1.01960543 -0.19126674
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
31 0.00000000 0.00000000 0.00000000 0.00000000 0.37669339
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
56 0.00000000 0.00000000 0.22988389 0.32116699 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
61 -0.01744138 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
66 0.00000000 -0.00000000 -1.30056641 -0.99164205 0.00000000
2020-06-08 10:59:36 +02:00
67 -0.18264132 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
69 0.00000000 -0.00000000 -11.53755547 -2.08121472 0.00000000
2020-06-08 10:59:36 +02:00
70 -0.01094206 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
72 0.00000000 0.00000000 -0.20222381 1.20938587 0.00000000
73 0.00000000 0.00000000 0.43312859 0.57519880 0.00000000
2020-06-08 10:59:36 +02:00
74 0.00000000 0.00000000 0.00000000 0.00000000 -0.11303553
75 -0.03712228 0.00000000 0.00000000 0.00000000 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.05503472
81 -0.00057452 0.00000000 0.00000000 0.00000000 0.00000000
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87 0.05928224 0.00000000 0.00000000 0.00000000 0.00000000
88 0.00000000 0.00000000 3.19497019 1.99468051 0.00000000
2020-06-10 10:18:44 +02:00
89 0.00000000 0.53776995 -0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
90 0.00000000 0.00000000 6.56397676 3.20219569 0.00000000
91 -0.96862298 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 -1.28508901 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
93 0.00000000 -0.00000000 -0.97883856 0.37980404 0.00000000
2020-06-08 10:59:36 +02:00
94 1.28637092 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 -1.27507667
96 -0.00753920 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
97 0.00000000 0.95562593 -0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
98 0.00000000 0.00000000 -0.02522028 -1.11322612 0.00000000
99 0.00000000 -0.03268634 0.00000000 0.00000000 0.00000000
100 0.00000000 0.00000000 0.24458673 0.17003162 0.00000000
101 0.61221979 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
102 0.00000000 0.84510255 -0.00000000 0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
103 0.00000000 0.00000000 1.19877788 -0.24446796 0.00000000
104 -0.67634166 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.93600789
106 -0.00056366 0.00000000 0.00000000 0.00000000 0.00000000
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108 0.00000000 0.00000000 0.56380186 1.22168139 0.00000000
109 0.00000000 0.00751331 0.00000000 0.00000000 0.00000000
110 0.00000000 0.00000000 0.39075115 -0.33735340 0.00000000
111 0.00000000 1.51931504 -0.76155409 4.67505500 0.00000000
112 0.00000000 -6.21534893 -5.05049526 -3.55588905 0.00000000
2020-06-10 10:18:44 +02:00
113 0.00000000 4.34870305 -3.75467754 -19.77375696 0.00000000
2020-06-08 10:59:36 +02:00
114 0.00000000 -0.06999592 0.12425690 0.02528881 0.00000000
115 0.07858309 0.00000000 0.00000000 0.00000000 -0.12225289
116 0.00000000 0.05329827 0.37568687 -0.38685946 0.00000000
117 0.00000000 0.05242890 -0.22353424 0.34368915 0.00000000
118 -0.42792027 0.00000000 0.00000000 0.00000000 0.21757544
119 0.00000000 1.50341666 2.07246392 1.37006991 0.00000000
120 0.00000000 -1.16398967 -1.73740259 -1.36368119 0.00000000
121 -0.04250744 0.00000000 0.00000000 0.00000000 -0.22408133
122 0.00000000 -0.88129179 0.26283336 2.59075100 0.00000000
123 0.00000000 0.34532529 -1.34065352 -2.99946889 0.00000000
124 0.00000000 0.32166090 -0.12819203 0.97281558 0.00000000
125 0.02975851 0.00000000 0.00000000 0.00000000 0.08891338
126 -0.03621558 0.00000000 0.00000000 0.00000000 -0.04853105
127 0.00000000 0.10355240 -0.67731047 0.73017270 0.00000000
128 0.00000000 0.15601896 0.43728067 -0.04353217 0.00000000
129 0.00000000 0.27990360 -0.33067037 0.86566639 0.00000000
130 0.00000000 0.44369926 -0.07537935 1.50692023 0.00000000
131 0.00370865 0.00000000 0.00000000 0.00000000 -0.08631550
132 -0.10935337 0.00000000 0.00000000 0.00000000 -0.16891731
133 0.00000000 0.21732685 -0.10752898 1.07558468 0.00000000
134 0.00000000 -0.03241858 0.34391936 0.34221177 0.00000000
135 0.00000000 0.17664255 -0.45480138 0.91451911 0.00000000
136 0.00000000 -1.51931504 -0.76155409 4.67505500 0.00000000
137 0.00000000 6.21534893 -5.05049526 -3.55588905 0.00000000
138 0.00000000 -4.34870305 -3.75467754 -19.77375696 0.00000000
139 0.00000000 0.06999592 0.12425690 0.02528881 0.00000000
140 0.07858309 0.00000000 0.00000000 0.00000000 0.12225289
141 0.00000000 0.05329827 -0.37568687 0.38685946 0.00000000
142 0.00000000 -0.05242890 -0.22353424 0.34368915 0.00000000
143 -0.42792027 0.00000000 0.00000000 0.00000000 -0.21757544
144 0.00000000 1.50341666 -2.07246392 -1.37006991 0.00000000
145 0.00000000 1.16398967 -1.73740259 -1.36368119 0.00000000
146 -0.04250744 0.00000000 0.00000000 0.00000000 0.22408133
147 0.00000000 -0.88129179 -0.26283336 -2.59075100 0.00000000
148 0.00000000 -0.34532529 -1.34065352 -2.99946889 0.00000000
149 0.00000000 -0.32166090 -0.12819203 0.97281558 0.00000000
150 -0.02975851 0.00000000 0.00000000 0.00000000 0.08891338
151 -0.03621558 0.00000000 0.00000000 0.00000000 0.04853105
152 0.00000000 -0.10355240 -0.67731047 0.73017270 0.00000000
153 0.00000000 0.15601896 -0.43728067 0.04353217 0.00000000
154 0.00000000 -0.27990360 -0.33067037 0.86566639 0.00000000
155 0.00000000 -0.44369926 -0.07537935 1.50692023 0.00000000
156 -0.00370865 0.00000000 0.00000000 0.00000000 -0.08631550
157 -0.10935337 0.00000000 0.00000000 0.00000000 0.16891731
158 0.00000000 -0.21732685 -0.10752898 1.07558468 0.00000000
159 0.00000000 -0.03241858 -0.34391936 -0.34221177 0.00000000
160 0.00000000 -0.17664255 -0.45480138 0.91451911 0.00000000
141 142 143 144 145
1 0.00000000 0.00000000 0.00000000 0.19083695 -0.08285676
2 0.00000000 0.00000000 0.00000000 0.97958484 -0.32428485
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2020-06-10 10:18:44 +02:00
10 8.54910006 0.00000000 0.00000000 -0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.17911763 -1.36938048
2020-06-08 10:59:36 +02:00
12 0.00000000 1.28229041 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
13 1.98444190 0.00000000 0.00000000 0.00000000 -0.00000000
2020-06-08 10:59:36 +02:00
14 0.00000000 0.00000000 0.00000000 3.29418062 1.85006245
15 0.00000000 -0.10924376 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
27 -0.00000000 0.00000000 0.00000000 -1.84235753 3.47067847
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2020-06-08 10:59:36 +02:00
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30 -0.00000000 0.00000000 0.00000000 -2.47343601 2.61061112
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33 -0.00000000 0.00000000 0.00000000 -3.90435388 1.54175050
2020-06-10 10:18:44 +02:00
34 -1.24418930 0.00000000 0.00000000 -0.00000000 0.00000000
2020-06-08 10:59:36 +02:00
35 -0.00000000 0.00000000 0.00000000 -3.10829394 4.59185353
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
52 1.33518921 0.00000000 0.00000000 -0.00000000 0.00000000
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2020-06-08 10:59:36 +02:00
54 0.45847297 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
55 0.00000000 0.00000000 0.00000000 -1.53062374 -0.44674160
2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
69 0.00000000 0.00000000 0.00000000 2.18957046 -0.16368153
2020-06-08 10:59:36 +02:00
70 0.00000000 0.18028456 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
72 0.00000000 0.00000000 0.00000000 -0.83217675 0.87518281
2020-06-08 10:59:36 +02:00
73 0.00000000 0.00000000 0.00000000 -0.79800741 -0.47712210
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
101 -0.46359136 0.00000000 0.00000000 -0.19741431 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
104 -0.07734010 0.00000000 0.00000000 -0.10355850 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 10:59:36 +02:00
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2020-06-10 10:18:44 +02:00
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135 -0.23829658 -0.08175611 -0.28837543 0.39721255 0.86268615
136 2.15069476 0.54890976 0.39999276 -0.23434793 1.50747586
137 1.09092537 -1.34199889 -4.59018894 1.71224742 -15.71232700
138 -12.41725429 -2.05147156 -1.83550174 5.62116062 4.44920080
139 -0.02855024 0.12502786 0.20530605 -0.07808009 -0.21632337
2020-06-08 10:59:36 +02:00
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
141 0.23693212 -0.03014015 -0.01436995 0.01185849 -0.04280903
142 0.19782711 0.04343687 0.01944751 -0.03863160 -0.00023638
2020-06-08 10:59:36 +02:00
143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
144 0.06888779 -0.53578715 -1.44926182 0.60928634 -5.17726879
145 -0.91955970 0.06522543 -1.57946323 1.05526720 -3.22070607
2020-06-08 10:59:36 +02:00
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
147 -1.24912073 -0.57659771 0.33360608 0.11356991 -0.01590704
148 -2.73963339 -1.43105302 -1.45260062 1.88915760 0.38060640
149 0.32313583 0.10471391 0.08215478 -0.06175517 0.34169212
2020-06-08 10:59:36 +02:00
150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
152 0.24894194 -0.04711161 -0.05742237 0.02962146 -0.07077190
153 -0.00661564 -0.01118840 -0.08847022 0.05047925 -0.28525090
154 -0.00705145 0.09462807 0.02370361 -0.02090815 0.17136186
155 0.32340234 0.13514201 0.10942915 -0.08251730 0.45594054
2020-06-08 10:59:36 +02:00
156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
158 0.26076704 -0.03083301 0.13836754 -0.15163428 -0.25685342
159 -0.26450667 0.02521312 -0.47655020 0.26918174 -1.05378064
160 -0.23829658 0.08175611 -0.28837543 0.39721255 0.86268615
2020-06-08 10:59:36 +02:00
---------------------------------------
MO energies
---------------------------------------
1
1 -20.57691114
2 -11.34191043
3 -1.40489314
4 -0.87233760
5 -0.69522758
6 -0.65192719
7 -0.53616165
8 -0.44421635
9 0.02580367
10 0.04139490
11 0.06147156
12 0.07540423
13 0.12627126
14 0.12702782
15 0.12948020
16 0.15876942
17 0.18970503
18 0.19639232
19 0.20992919
20 0.25247488
21 0.25411312
22 0.26734040
23 0.31667933
24 0.31851422
25 0.33566712
26 0.34203420
27 0.37708758
28 0.37713439
29 0.38981278
30 0.40228368
31 0.43496364
32 0.46200644
33 0.47697380
34 0.48285851
35 0.53652612
36 0.56742062
37 0.58125179
38 0.69275888
39 0.71996943
40 0.76004494
41 0.77160584
42 0.77395435
43 0.81866138
44 0.82898943
45 0.83836410
46 0.87622496
47 0.88672081
48 0.92083591
49 0.93968393
50 0.96927010
51 0.97332561
52 0.99651341
53 1.00625719
54 1.02110675
55 1.02779120
56 1.03425807
57 1.09949965
58 1.12224661
59 1.16653227
60 1.20664507
61 1.21269904
62 1.24587123
63 1.26044585
64 1.33918448
65 1.39738341
66 1.41006780
67 1.47954426
68 1.49300350
69 1.51298736
70 1.51400141
71 1.59196433
72 1.62533350
73 1.68287349
74 1.72476882
75 1.81261990
76 1.85313244
77 1.85931473
78 2.00155832
79 2.00631246
80 2.06495284
81 2.06578787
82 2.13119017
83 2.21369640
84 2.21913005
85 2.30056918
86 2.33323247
87 2.34407480
88 2.42379487
89 2.48675032
90 2.60607674
91 2.69182930
92 2.72859259
93 2.75975709
94 2.78297895
95 2.87205662
96 2.99141539
97 2.99906987
98 3.03803358
99 3.16424260
100 3.18658639
101 3.37656903
102 3.39690815
103 3.46265747
104 3.53049071
105 3.59028731
106 3.62798179
107 3.68490370
108 3.72059301
109 3.74591220
110 3.90651409
111 3.91564486
112 4.05656917
113 4.15977617
114 4.16447015
115 4.18242434
116 4.26925987
117 4.39716490
118 4.50098181
119 4.58699471
120 4.66511736
121 4.68990423
122 4.81998513
123 4.83704259
124 5.10004221
125 5.11610256
126 5.25265775
127 5.29479727
128 5.29529746
129 5.53472238
130 5.64555429
131 5.72246811
132 5.80067882
133 5.93109735
134 6.17151598
135 6.26259714
136 6.60487784
137 6.64431289
138 6.67116489
139 6.86515899
140 6.91531621
141 6.94916033
142 7.10237716
143 7.19045546
144 7.33348339
145 7.38214316
146 7.56832777
147 7.73596412
148 7.73667246
149 7.87674640
150 7.98026973
151 8.23590594
152 8.80971886
153 10.26949394
154 10.32033286
155 13.97393023
156 14.57467112
157 14.80338683
158 16.93156605
159 18.04750914
160 29.72158069
2020-06-10 10:18:44 +02:00
Total CPU time for RHF = 13.260 seconds
2020-06-08 10:59:36 +02:00
AO to MO transformation... Please be patient
2020-06-10 10:18:44 +02:00
Total CPU time for AO to MO transformation = 363.939 seconds
2020-06-08 10:59:36 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
2020-06-10 10:18:44 +02:00
2020-06-08 10:59:36 +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 | 0.471044 | 12.817766 |
| 2 | 0.486512 | 13.238656 |
| 3 | 0.510201 | 13.883281 |
| 4 | 0.520896 | 14.174303 |
| 5 | 0.562439 | 15.304747 |
| 6 | 0.573588 | 15.608112 |
| 7 | 0.575612 | 15.663197 |
| 8 | 0.577669 | 15.719174 |
| 9 | 0.582734 | 15.857002 |
| 10 | 0.603856 | 16.431748 |
| 11 | 0.610747 | 16.619270 |
| 12 | 0.613102 | 16.683359 |
| 13 | 0.642389 | 17.480307 |
| 14 | 0.650879 | 17.711316 |
| 15 | 0.657792 | 17.899444 |
| 16 | 0.665701 | 18.114634 |
| 17 | 0.666399 | 18.133638 |
| 18 | 0.679184 | 18.481543 |
| 19 | 0.693567 | 18.872929 |
| 20 | 0.695610 | 18.928500 |
| 21 | 0.702657 | 19.120282 |
| 22 | 0.703081 | 19.131808 |
| 23 | 0.712990 | 19.401452 |
| 24 | 0.719047 | 19.566266 |
| 25 | 0.721942 | 19.645029 |
| 26 | 0.722168 | 19.651198 |
| 27 | 0.729417 | 19.848459 |
| 28 | 0.729940 | 19.862691 |
| 29 | 0.733592 | 19.962060 |
| 30 | 0.738243 | 20.088613 |
| 31 | 0.760211 | 20.686398 |
| 32 | 0.763442 | 20.774317 |
-------------------------------------------------------------
2020-06-08 10:59:36 +02:00
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -559.926272 | 17.792575 | 0.768042 | -546.260818 |
| 2 | -308.629103 | 10.344255 | 0.846090 | -299.876932 |
| 3 | -38.229090 | 4.382724 | 0.328682 | -36.788567 |
| 4 | -23.737515 | 1.387294 | 0.907628 | -22.478368 |
| 5 | -18.918106 | 0.971153 | 0.916471 | -18.028072 |
| 6 | -17.739842 | 1.214230 | 0.918697 | -16.624333 |
| 7 | -14.589702 | -0.012423 | 0.926953 | -14.601217 |
| 8 | -12.087743 | 0.745748 | 0.929151 | -11.394830 |
| 9 | 0.702154 | -0.097073 | 0.996822 | 0.605389 |
| 10 | 1.126412 | -0.052885 | 0.998234 | 1.073621 |
| 11 | 1.672726 | -0.341220 | 0.986811 | 1.336006 |
| 12 | 2.051854 | -0.132024 | 0.996029 | 1.920354 |
| 13 | 3.436016 | -0.997253 | 0.966659 | 2.472013 |
| 14 | 3.456603 | -0.230952 | 0.993019 | 3.227263 |
| 15 | 3.523336 | -0.148700 | 0.995530 | 3.375301 |
| 16 | 4.320336 | -0.154923 | 0.995230 | 4.166152 |
| 17 | 5.162137 | -0.407338 | 0.987552 | 4.759870 |
| 18 | 5.344107 | -0.228614 | 0.991521 | 5.117432 |
| 19 | 5.712464 | -0.313265 | 0.989228 | 5.402574 |
| 20 | 6.870191 | -0.466171 | 0.987296 | 6.409943 |
| 21 | 6.914770 | -0.412469 | 0.987764 | 6.507348 |
| 22 | 7.274703 | -0.279156 | 0.991316 | 6.997971 |
| 23 | 8.617283 | -0.290946 | 0.990899 | 8.328985 |
| 24 | 8.667213 | -0.671782 | 0.979830 | 8.008981 |
| 25 | 9.133968 | -0.329819 | 0.990008 | 8.807445 |
| 26 | 9.307225 | -0.370882 | 0.989257 | 8.940327 |
| 27 | 10.261076 | -0.479760 | 0.985910 | 9.788075 |
| 28 | 10.262350 | -0.320753 | 0.990169 | 9.944750 |
| 29 | 10.607346 | -0.327237 | 0.990746 | 10.283138 |
| 30 | 10.946696 | -0.426664 | 0.986308 | 10.525874 |
| 31 | 11.835964 | -0.750232 | 0.978371 | 11.101959 |
| 32 | 12.571836 | -0.493259 | 0.985745 | 12.085609 |
| 33 | 12.979118 | -0.771991 | 0.977112 | 12.224796 |
| 34 | 13.139249 | -0.662035 | 0.978117 | 12.491702 |
| 35 | 14.599619 | -0.430781 | 0.986687 | 14.174573 |
| 36 | 15.440302 | -0.876221 | 0.931790 | 14.623847 |
| 37 | 15.816667 | -1.051133 | 0.967864 | 14.799313 |
| 38 | 18.850929 | -0.749913 | 0.959393 | 18.131468 |
| 39 | 19.591366 | -1.043832 | 0.940498 | 18.609644 |
| 40 | 20.681876 | -1.066544 | 0.900612 | 19.721334 |
| 41 | 20.996464 | -0.843279 | 0.874564 | 20.258962 |
| 42 | 21.060371 | -1.055033 | 0.811784 | 20.203911 |
| 43 | 22.276911 | -1.048143 | 0.912122 | 21.320877 |
| 44 | 22.557951 | -1.587623 | 0.603175 | 21.600336 |
| 45 | 22.813049 | -1.065820 | 0.891355 | 21.863025 |
| 46 | 23.843296 | -1.066190 | 0.869089 | 22.916682 |
| 47 | 24.128902 | -0.952280 | 0.750951 | 23.413787 |
| 48 | 25.057221 | -1.176370 | 0.798094 | 24.118368 |
| 49 | 25.570102 | -1.083858 | 0.777115 | 24.727820 |
| 50 | 26.375183 | -0.852109 | 0.678405 | 25.797108 |
| 51 | 26.485539 | -1.421628 | 0.509607 | 25.761067 |
| 52 | 27.116511 | -1.587962 | 0.437383 | 26.421963 |
| 53 | 27.381653 | -1.567381 | 0.679266 | 26.316984 |
| 54 | 27.785730 | -1.033025 | 0.651020 | 27.113210 |
| 55 | 27.967623 | -1.082178 | 0.766106 | 27.138559 |
| 56 | 28.143596 | -1.836458 | 0.534446 | 27.162107 |
| 57 | 29.918909 | -1.191210 | 0.555076 | 29.257697 |
| 58 | 30.537886 | -1.234714 | 0.534487 | 29.877947 |
| 59 | 31.742960 | -1.575882 | 0.427323 | 31.069549 |
| 60 | 32.834485 | -0.945277 | 0.478763 | 32.381921 |
| 61 | 32.999222 | -1.862539 | 0.319058 | 32.404964 |
| 62 | 33.901883 | -1.434916 | 0.547769 | 33.115880 |
| 63 | 34.298479 | -1.171684 | 0.529749 | 33.677780 |
| 64 | 36.441066 | -1.737352 | 0.594012 | 35.409059 |
| 65 | 38.024739 | -1.467403 | 0.483969 | 37.314562 |
| 66 | 38.369899 | -1.819610 | 0.266554 | 37.884875 |
| 67 | 40.260450 | -1.666459 | 0.287438 | 39.781446 |
| 68 | 40.626695 | -1.270617 | 0.372908 | 40.152871 |
| 69 | 41.170483 | -1.444934 | 0.504331 | 40.441758 |
| 70 | 41.198077 | -1.719437 | 0.324416 | 40.640264 |
| 71 | 43.319556 | -1.613467 | 0.398017 | 42.677368 |
| 72 | 44.227577 | -1.269542 | 0.334597 | 43.802793 |
| 73 | 45.793320 | -1.827648 | 0.363153 | 45.129604 |
| 74 | 46.933350 | -1.690252 | 0.349633 | 46.342382 |
| 75 | 49.323900 | -2.290848 | 0.214153 | 48.833307 |
| 76 | 50.426302 | -2.191960 | 0.196589 | 49.995388 |
| 77 | 50.594531 | -1.793621 | 0.195321 | 50.244198 |
| 78 | 54.465176 | -1.861027 | 0.204632 | 54.084350 |
| 79 | 54.594543 | -1.856141 | 0.194897 | 54.232786 |
| 80 | 56.190229 | -1.459516 | 0.150283 | 55.970888 |
| 81 | 56.212951 | -2.141118 | 0.124453 | 55.946483 |
| 82 | 57.992638 | -3.694240 | 0.185396 | 57.307741 |
| 83 | 60.237747 | -2.751947 | 0.160425 | 59.796266 |
| 84 | 60.385605 | -1.568795 | 0.149252 | 60.151459 |
| 85 | 62.601676 | -2.180704 | 0.188217 | 62.191230 |
| 86 | 63.490490 | -0.641743 | 0.078323 | 63.440226 |
| 87 | 63.785524 | -2.843957 | 0.288580 | 62.964815 |
| 88 | 65.954818 | -1.419295 | 0.136670 | 65.760843 |
| 89 | 67.667923 | -2.684033 | 0.171114 | 67.208647 |
| 90 | 70.914960 | -1.073505 | 0.094132 | 70.813909 |
| 91 | 73.248406 | -2.306609 | 0.163018 | 72.872388 |
| 92 | 74.248786 | -3.005467 | 0.116389 | 73.898983 |
| 93 | 75.096815 | -1.931003 | 0.173007 | 74.762738 |
| 94 | 75.728715 | -1.215463 | 0.159659 | 75.534654 |
| 95 | 78.152641 | -2.118439 | 0.121144 | 77.896005 |
| 96 | 81.400559 | -3.245042 | 0.105501 | 81.058204 |
| 97 | 81.608848 | -2.627033 | 0.124043 | 81.282984 |
| 98 | 82.669105 | -1.976340 | 0.136637 | 82.399064 |
| 99 | 86.103427 | -3.195677 | 0.120670 | 85.717803 |
| 100 | 86.711432 | -2.771127 | 0.120656 | 86.377080 |
| 101 | 91.881123 | -1.596219 | 0.141263 | 91.655637 |
| 102 | 92.434579 | -2.385203 | 0.100381 | 92.195151 |
| 103 | 94.223709 | -2.152827 | 0.093327 | 94.022792 |
| 104 | 96.069546 | -1.944366 | 0.144249 | 95.789072 |
| 105 | 97.696694 | -2.464252 | 0.086600 | 97.483290 |
| 106 | 98.722413 | -3.066196 | 0.079983 | 98.477169 |
| 107 | 100.271337 | -2.507406 | 0.112526 | 99.989189 |
| 108 | 101.242493 | -1.835636 | 0.119898 | 101.022404 |
| 109 | 101.931463 | -2.232784 | 0.086493 | 101.738342 |
| 110 | 106.301663 | -1.648908 | 0.067242 | 106.190787 |
| 111 | 106.550124 | -2.830744 | 0.123516 | 106.200481 |
| 112 | 110.384870 | -1.122710 | 0.145399 | 110.221628 |
| 113 | 113.193275 | -2.188019 | 0.097122 | 112.980771 |
| 114 | 113.321005 | -3.476489 | 0.095743 | 112.988157 |
| 115 | 113.809563 | -1.788655 | 0.085613 | 113.656432 |
| 116 | 116.172478 | -1.076764 | 0.090375 | 116.075166 |
| 117 | 119.652952 | -2.471571 | 0.095262 | 119.417504 |
| 118 | 122.477954 | -1.931739 | 0.089598 | 122.304873 |
| 119 | 124.818484 | -2.645599 | 0.077555 | 124.613304 |
| 120 | 126.944309 | -2.637837 | 0.102617 | 126.673623 |
| 121 | 127.618794 | -1.855992 | 0.270711 | 127.116357 |
| 122 | 131.158476 | -2.308626 | 0.200340 | 130.695965 |
| 123 | 131.622633 | -2.340465 | 0.130982 | 131.316075 |
| 124 | 138.779217 | -1.582520 | 0.068978 | 138.670058 |
| 125 | 139.216242 | -2.008482 | 0.161090 | 138.892695 |
| 126 | 142.932098 | -2.596136 | 0.068732 | 142.753660 |
| 127 | 144.078773 | -1.429285 | 0.108364 | 143.923889 |
| 128 | 144.092383 | -3.723392 | 0.055631 | 143.885247 |
| 129 | 150.607467 | -0.807418 | 0.069239 | 150.551562 |
| 130 | 153.623357 | -3.549917 | 0.090663 | 153.301510 |
| 131 | 155.716289 | -5.596435 | 0.081053 | 155.262681 |
| 132 | 157.844511 | -2.337642 | 0.076832 | 157.664904 |
| 133 | 161.393380 | -5.917015 | 0.046963 | 161.115500 |
| 134 | 167.935504 | -1.872914 | 0.120659 | 167.709520 |
| 135 | 170.413948 | -2.248956 | 0.106930 | 170.173467 |
| 136 | 179.727880 | -2.768412 | 0.177686 | 179.235971 |
| 137 | 180.800963 | -2.371100 | 0.221382 | 180.276044 |
| 138 | 181.531643 | -5.304235 | 0.086537 | 181.072632 |
| 139 | 186.810491 | -3.901447 | 0.079036 | 186.502136 |
| 140 | 188.175339 | -4.708074 | 0.070827 | 187.841879 |
| 141 | 189.096284 | -2.484261 | 0.080020 | 188.897494 |
| 142 | 193.265526 | -1.210479 | 0.062425 | 193.189963 |
| 143 | 195.662259 | -6.463644 | 0.187903 | 194.447722 |
| 144 | 199.554247 | -4.809132 | 0.137774 | 198.891675 |
| 145 | 200.878347 | -4.451109 | 0.097494 | 200.444392 |
| 146 | 205.944689 | -2.173476 | 0.156110 | 205.605387 |
| 147 | 210.506306 | -2.079347 | 0.074884 | 210.350596 |
| 148 | 210.525581 | -1.132641 | 0.055021 | 210.463262 |
| 149 | 214.337187 | -4.318463 | 0.132007 | 213.767118 |
| 150 | 217.154200 | -5.432999 | 0.112874 | 216.540954 |
| 151 | 224.110416 | -3.024381 | 0.136074 | 223.698876 |
| 152 | 239.724661 | -1.665198 | 0.094939 | 239.566569 |
| 153 | 279.447164 | -1.467610 | 0.080330 | 279.329271 |
| 154 | 280.830561 | -2.635919 | 0.322416 | 279.980700 |
| 155 | 380.250010 | -1.999290 | 0.327811 | 379.594620 |
| 156 | 396.597002 | -0.940489 | 0.334473 | 396.282434 |
| 157 | 402.820673 | -2.788965 | 0.349982 | 401.844586 |
| 158 | 460.731380 | -3.221542 | 0.220251 | 460.021833 |
| 159 | 491.097738 | -6.771598 | 0.311605 | 488.987675 |
| 160 | 808.765405 | -3.876508 | 0.503624 | 806.813104 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -11.394830
G0W0 LUMO energy (eV): 0.605389
G0W0 HOMO-LUMO gap (eV): 12.000219
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.5578999623
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.5578999623
Tr@RPA@G0W0 total energy = -114.4722732090
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.184714 | 5.026334 |
| 2 | 0.289043 | 7.865269 |
| 3 | 0.321967 | 8.761159 |
| 4 | 0.325359 | 8.853460 |
| 5 | 0.325849 | 8.866791 |
| 6 | 0.369360 | 10.050809 |
| 7 | 0.374200 | 10.182493 |
| 8 | 0.385836 | 10.499123 |
| 9 | 0.394089 | 10.723706 |
| 10 | 0.398332 | 10.839159 |
| 11 | 0.406458 | 11.060286 |
| 12 | 0.409075 | 11.131500 |
| 13 | 0.421437 | 11.467877 |
| 14 | 0.435379 | 11.847262 |
| 15 | 0.441183 | 12.005194 |
| 16 | 0.441346 | 12.009634 |
| 17 | 0.443641 | 12.072098 |
| 18 | 0.445798 | 12.130774 |
| 19 | 0.448782 | 12.211992 |
| 20 | 0.458453 | 12.475130 |
| 21 | 0.487806 | 13.273877 |
| 22 | 0.499873 | 13.602241 |
| 23 | 0.503034 | 13.688266 |
| 24 | 0.509388 | 13.861145 |
| 25 | 0.510908 | 13.902504 |
| 26 | 0.512717 | 13.951734 |
| 27 | 0.514019 | 13.987179 |
| 28 | 0.517207 | 14.073923 |
| 29 | 0.518314 | 14.104041 |
| 30 | 0.524520 | 14.272922 |
| 31 | 0.528659 | 14.385541 |
| 32 | 0.533307 | 14.512010 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 5.026334 eV
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 11 = -0.420313
2020-06-08 10:59:36 +02:00
8 -> 13 = 0.543619
2020-06-10 10:18:44 +02:00
8 -> 19 = 0.117857
8 -> 24 = -0.102980
2020-06-08 10:59:36 +02:00
--------------------------------
Excitation n. 2: 7.865269 eV
--------------------------------
8 -> 9 = -0.619763
2020-06-10 10:18:44 +02:00
8 -> 14 = -0.305237
2020-06-08 10:59:36 +02:00
8 -> 17 = 0.094277
--------------------------------
Excitation n. 3: 8.761159 eV
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 9 = 0.101251
2020-06-08 10:59:36 +02:00
8 -> 12 = 0.650976
2020-06-10 10:18:44 +02:00
8 -> 16 = -0.089685
8 -> 20 = -0.221989
2020-06-08 10:59:36 +02:00
--------------------------------
Excitation n. 4: 8.853460 eV
--------------------------------
8 -> 10 = -0.622249
8 -> 15 = -0.312279
--------------------------------
Excitation n. 5: 8.866791 eV
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 11 = 0.549903
2020-06-08 10:59:36 +02:00
8 -> 13 = 0.416500
2020-06-10 10:18:44 +02:00
8 -> 19 = -0.079819
8 -> 24 = -0.113131
2020-06-08 10:59:36 +02:00
--------------------------------
Excitation n. 6: 10.050809 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 11 = -0.447295
2020-06-08 10:59:36 +02:00
7 -> 13 = 0.478305
2020-06-10 10:18:44 +02:00
8 -> 15 = 0.139372
8 -> 18 = -0.153277
2020-06-08 10:59:36 +02:00
8 -> 34 = 0.080630
--------------------------------
Excitation n. 7: 10.182493 eV
--------------------------------
6 -> 11 = -0.412643
2020-06-10 10:18:44 +02:00
6 -> 13 = 0.545291
2020-06-08 10:59:36 +02:00
6 -> 19 = 0.118849
6 -> 24 = -0.110654
--------------------------------
Excitation n. 8: 10.499123 eV
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 9 = -0.287183
2020-06-08 10:59:36 +02:00
8 -> 12 = 0.126780
8 -> 14 = 0.484965
2020-06-10 10:18:44 +02:00
8 -> 16 = 0.256237
8 -> 17 = -0.270853
8 -> 27 = -0.115321
2020-06-08 10:59:36 +02:00
--------------------------------
Excitation n. 9: 10.723706 eV
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 9 = -0.090096
2020-06-08 10:59:36 +02:00
8 -> 14 = 0.348260
2020-06-10 10:18:44 +02:00
8 -> 16 = -0.178667
8 -> 17 = 0.556274
2020-06-08 10:59:36 +02:00
8 -> 26 = -0.119573
--------------------------------
Excitation n. 10: 10.839159 eV
--------------------------------
7 -> 11 = -0.125050
2020-06-10 10:18:44 +02:00
7 -> 13 = 0.122365
2020-06-08 10:59:36 +02:00
8 -> 10 = 0.308344
8 -> 15 = -0.587599
8 -> 18 = 0.081014
2020-06-10 10:18:44 +02:00
8 -> 22 = 0.074554
8 -> 25 = 0.088340
2020-06-08 10:59:36 +02:00
8 -> 28 = 0.082028
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 12.000219 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 5.026334 4.679014 -0.347320 1.026863
2 7.865269 7.849567 -0.015703 1.000682
3 8.761159 8.722160 -0.039000 1.003424
4 8.853460 8.843174 -0.010286 1.000463
5 8.866791 8.845963 -0.020828 1.001643
6 10.050809 9.810324 -0.240485 1.025707
7 10.182493 9.767401 -0.415092 1.031834
8 10.499123 10.477576 -0.021547 1.001811
9 10.723706 10.710064 -0.013642 1.000690
10 10.839159 10.813553 -0.025606 1.002840
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
2020-06-10 10:18:44 +02:00
| 1 | 0.157236 | 4.278600 |
| 2 | 0.231968 | 6.312157 |
| 3 | 0.279412 | 7.603187 |
| 4 | 0.314184 | 8.549380 |
| 5 | 0.317596 | 8.642239 |
| 6 | 0.324983 | 8.843246 |
| 7 | 0.332807 | 9.056126 |
| 8 | 0.365554 | 9.947233 |
| 9 | 0.387912 | 10.555624 |
| 10 | 0.389497 | 10.598764 |
| 11 | 0.390587 | 10.628408 |
| 12 | 0.401123 | 10.915106 |
| 13 | 0.404409 | 11.004530 |
| 14 | 0.409741 | 11.149627 |
| 15 | 0.431751 | 11.748539 |
| 16 | 0.432791 | 11.776835 |
| 17 | 0.433538 | 11.797168 |
| 18 | 0.435637 | 11.854296 |
| 19 | 0.442276 | 12.034930 |
| 20 | 0.448253 | 12.197596 |
| 21 | 0.477174 | 12.984564 |
| 22 | 0.482647 | 13.133491 |
| 23 | 0.496367 | 13.506824 |
| 24 | 0.501304 | 13.641167 |
| 25 | 0.505170 | 13.746388 |
| 26 | 0.505301 | 13.749944 |
| 27 | 0.507051 | 13.797571 |
| 28 | 0.511132 | 13.908621 |
| 29 | 0.516043 | 14.042241 |
| 30 | 0.521382 | 14.187520 |
| 31 | 0.521879 | 14.201061 |
| 32 | 0.526691 | 14.331985 |
2020-06-08 10:59:36 +02:00
-------------------------------------------------------------
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 1: 4.278600 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 11 = -0.411652
8 -> 13 = 0.544428
8 -> 19 = 0.132255
8 -> 24 = -0.108608
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 2: 6.312157 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 11 = -0.389803
7 -> 13 = 0.551843
7 -> 19 = 0.145836
7 -> 24 = -0.143192
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 3: 7.603187 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 9 = -0.587721
8 -> 14 = -0.324886
8 -> 17 = 0.163307
8 -> 27 = 0.079640
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 4: 8.549380 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 12 = 0.636404
8 -> 16 = -0.086151
8 -> 20 = -0.258622
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 5: 8.642239 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 10 = -0.593578
8 -> 15 = -0.326120
8 -> 18 = -0.113911
8 -> 22 = 0.105285
8 -> 25 = 0.071011
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 6: 8.843246 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 11 = -0.552994
8 -> 13 = -0.410934
8 -> 19 = 0.082248
8 -> 24 = 0.116057
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 7: 9.056126 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
6 -> 11 = -0.394331
6 -> 13 = 0.547951
6 -> 19 = 0.131992
6 -> 24 = -0.128127
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 8: 9.947233 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 9 = -0.278056
8 -> 14 = 0.145514
8 -> 16 = 0.176819
8 -> 17 = -0.555682
8 -> 27 = -0.142515
8 -> 31 = -0.136576
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 9: 10.555624 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
8 -> 9 = -0.249940
8 -> 12 = 0.109486
8 -> 14 = 0.562578
8 -> 17 = 0.274248
8 -> 26 = -0.144428
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 10: 10.598764 eV
2020-06-08 10:59:36 +02:00
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 11 = -0.396816
5 -> 13 = 0.538035
5 -> 19 = 0.127469
5 -> 24 = -0.104915
8 -> 19 = 0.088337
2020-06-08 10:59:36 +02:00
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 12.000219 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
1 4.278600 3.873934 -0.404666 1.026995
2 6.312157 5.749593 -0.562565 1.032848
3 7.603187 7.556726 -0.046461 1.002015
4 8.549380 8.479530 -0.069850 1.005155
5 8.642239 8.609200 -0.033039 1.001650
6 8.843246 8.820503 -0.022743 1.001708
7 9.056126 8.538993 -0.517133 1.032384
8 9.947233 9.861166 -0.086068 1.004087
9 10.555624 10.538508 -0.017116 1.000807
10 10.598764 10.147862 -0.450901 1.030467
2020-06-08 10:59:36 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.4122717401
2020-06-10 10:18:44 +02:00
Tr@BSE@G0W0 correlation energy (triplet) = -0.1061029677
Tr@BSE@G0W0 correlation energy = -0.5183747078
Tr@BSE@G0W0 total energy = -114.4327479544
2020-06-08 10:59:36 +02:00
-------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
Total CPU time for G0W0 = 2353.762 seconds
2020-06-08 10:59:36 +02:00
2020-06-10 10:18:44 +02:00
Total CPU time for QuAcK = 2786.911 seconds
2020-06-08 10:59:36 +02:00