BSEdyn/Data/acrolein_aVDZ.out

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2020-06-08 20:54:51 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
Number of spin-up electron 15
Number of spin-down electron 15
Total number of electron 30
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: -1.1164507200 -0.6834878300 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 1.2064784700 0.8371456400 0.0000000000
Atom n. 3
Z = 6.0000000000
Atom coordinates: 3.4683105900 -0.2887263600 0.0000000000
Atom n. 4
Z = 8.0000000000
Atom coordinates: -3.2366641500 0.1918720300 0.0000000000
Atom n. 5
Z = 1.0000000000
Atom coordinates: -0.8061385800 -2.7474733800 0.0000000000
Atom n. 6
Z = 1.0000000000
Atom coordinates: 0.9869981300 2.8661351100 0.0000000000
Atom n. 7
Z = 1.0000000000
Atom coordinates: 5.2093086400 0.7744356000 0.0000000000
Atom n. 8
Z = 1.0000000000
Atom coordinates: 3.6095155900 -2.3300074900 0.0000000000
------------------
Nuclear repulsion energy = 103.1886512969
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 3
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 4
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
11720.0000000000 0.0007100000
1759.0000000000 0.0054700000
400.8000000000 0.0278370000
113.7000000000 0.1048000000
37.0300000000 0.2830620000
13.2700000000 0.4487190000
5.0250000000 0.2709520000
1.0130000000 0.0154580000
s-type shell with K = 8
Exponents Contraction
11720.0000000000 -0.0001600000
1759.0000000000 -0.0012630000
400.8000000000 -0.0062670000
113.7000000000 -0.0257160000
37.0300000000 -0.0709240000
13.2700000000 -0.1654110000
5.0250000000 -0.1169550000
1.0130000000 0.5573680000
s-type shell with K = 1
Exponents Contraction
0.3023000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0789600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
17.7000000000 0.0430180000
3.8540000000 0.2289130000
1.0460000000 0.5087280000
p-type shell with K = 1
Exponents Contraction
0.2753000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0685600000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.1850000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3320000000 1.0000000000
------------------
Atom n. 5
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 6
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 7
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 8
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 56
------------------
------------------
Number of basis functions 136
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C -0.590800 -0.361686 0.000000
2 6 C 0.638441 0.442998 0.000000
3 6 C 1.835351 -0.152787 0.000000
4 8 O -1.712769 0.101534 0.000000
5 1 H -0.426590 -1.453900 0.000000
6 1 H 0.522297 1.516693 0.000000
7 1 H 2.756648 0.409814 0.000000
8 1 H 1.910074 -1.232987 0.000000
-----------------------------------------------------------------------
Nuclear repulsion :
103.188643824
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S -1.1165 -0.6835 0.0000 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P -1.1165 -0.6835 0.0000 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
14-25 D -1.1165 -0.6835 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 1.2065 0.8371 0.0000 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 1.2065 0.8371 0.0000 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 1.2065 0.8371 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 3.4683 -0.2887 0.0000 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
55-63 P 3.4683 -0.2887 0.0000 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
64-75 D 3.4683 -0.2887 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-79 S -3.2367 0.1919 0.0000 1.17200000e+04 7.10000000e-04
1.75900000e+03 5.47000000e-03
4.00800000e+02 2.78370000e-02
1.13700000e+02 1.04800000e-01
3.70300000e+01 2.83062000e-01
1.32700000e+01 4.48719000e-01
5.02500000e+00 2.70952000e-01
1.01300000e+00 1.54580000e-02
1.17200000e+04 -1.60000000e-04
1.75900000e+03 -1.26300000e-03
4.00800000e+02 -6.26700000e-03
1.13700000e+02 -2.57160000e-02
3.70300000e+01 -7.09240000e-02
1.32700000e+01 -1.65411000e-01
5.02500000e+00 -1.16955000e-01
1.01300000e+00 5.57368000e-01
3.02300000e-01 1.00000000e+00
7.89600000e-02 1.00000000e+00
-----------------------------------------------------------------------
80-88 P -3.2367 0.1919 0.0000 1.77000000e+01 4.30180000e-02
3.85400000e+00 2.28913000e-01
1.04600000e+00 5.08728000e-01
2.75300000e-01 1.00000000e+00
6.85600000e-02 1.00000000e+00
-----------------------------------------------------------------------
89-100D -3.2367 0.1919 0.0000 1.18500000e+00 1.00000000e+00
3.32000000e-01 1.00000000e+00
-----------------------------------------------------------------------
101-103S -0.8061 -2.7475 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
104-109P -0.8061 -2.7475 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
110-112S 0.9870 2.8661 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
113-118P 0.9870 2.8661 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
119-121S 5.2093 0.7744 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
122-127P 5.2093 0.7744 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
128-130S 3.6095 -2.3300 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
131-136P 3.6095 -2.3300 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
1574 significant shell pairs computed in 0.148372 seconds
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1
2
3
4
7
10
13
19
25
26
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28
29
32
35
38
44
50
51
52
53
54
57
60
63
69
75
76
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79
82
85
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94
100
101
102
103
106
109
110
111
112
115
118
119
120
121
124
127
128
129
130
133
2020-06-10 10:18:44 +02:00
Computed ERIs in 52.785866 seconds
2020-06-08 20:54:51 +02:00
Scaling integrals by 1.0000000000000000
2020-06-10 10:18:44 +02:00
Total CPU time for reading integrals = 30.648 seconds
2020-06-08 20:54:51 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -146.9391408834 | 0.965728 | 0.042569 |
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| 2 | -158.5658838317 | 1.819848 | 0.009258 |
| 3 | -212.8230729933 | 1.208459 | 0.055871 |
| 4 | -185.8976516780 | 0.424051 | 0.030392 |
| 5 | -189.7932841870 | 0.608932 | 0.045240 |
| 6 | -198.0812861863 | 0.497361 | 0.286742 |
| 7 | -190.2729791226 | 0.114674 | 0.428730 |
| 8 | -190.7352022374 | 0.041832 | 0.431562 |
| 9 | -190.8246722931 | 0.010553 | 0.432575 |
| 10 | -190.7833524573 | 0.002762 | 0.431953 |
| 11 | -190.7847615890 | 0.000662 | 0.431543 |
| 12 | -190.7925617296 | 0.000261 | 0.431900 |
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| 13 | -190.7893959103 | 0.000111 | 0.431789 |
| 14 | -190.7904948344 | 0.000045 | 0.431791 |
| 15 | -190.7902233656 | 0.000026 | 0.431793 |
| 16 | -190.7902233908 | 0.000004 | 0.431792 |
| 17 | -190.7902395456 | 0.000002 | 0.431791 |
| 18 | -190.7902380231 | 0.000001 | 0.431792 |
| 19 | -190.7902360906 | 0.000000 | 0.431792 |
| 20 | -190.7902385110 | 0.000000 | 0.431792 |
| 21 | -190.7902371872 | 0.000000 | 0.431792 |
| 22 | -190.7902374484 | 0.000000 | 0.431792 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -462.9168544263
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Kinetic energy = 190.4855427232
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Potential energy = -653.4023971494
-----------------------------------------
Two-electron energy = 168.9379656810
Coulomb energy = 194.0942422140
Exchange energy = -25.1562765330
-----------------------------------------
Electronic energy = -293.9788887453
Nuclear repulsion = 103.1886512969
Hartree-Fock energy = -190.7902374484
-----------------------------------------
HF HOMO energy (eV) = -10.919675
HF LUMO energy (eV) = 0.829975
HF HOMO-LUMO gap (eV) = 11.749650
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
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1 -0.00003633 -1.00219576 -0.00030402 -0.00494479 -0.01571375
2 -0.00023365 -0.01221477 -0.00004837 0.00042606 0.43622211
3 -0.00760039 0.00249729 0.00950871 0.00313181 0.02801234
4 -0.00889890 0.00473704 0.00860700 0.00657091 -0.10750128
5 0.00030912 0.00081349 -0.00002698 0.00040588 -0.24928120
6 -0.00009822 -0.00057677 0.00004572 0.00030501 0.11364551
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 -0.00264412 0.00103765 0.00384145 0.00121623 -0.01330155
9 -0.00286924 0.00089973 0.00279272 0.00146385 0.03727684
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 -0.00049756 0.00043149 0.00166829 0.00116019 -0.00521969
12 -0.00148897 0.00187016 0.00186537 0.00111623 -0.00973270
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.00063309 0.00089878 0.00018367 0.00004637 0.03272444
15 -0.00030053 0.00014841 -0.00002222 0.00001192 -0.02542410
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00000951 0.00142024 -0.00005049 -0.00009471 -0.01716054
2020-06-08 20:54:51 +02:00
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00013115 0.00187165 -0.00001762 0.00001455 -0.01942796
20 0.00063185 -0.00162020 0.00062331 -0.00026472 -0.06234479
21 -0.00157133 -0.00038061 0.00143930 0.00071614 0.03039931
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.00061944 -0.00335396 0.00137017 0.00030508 -0.04442443
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00033306 -0.00267333 0.00036041 -0.00031950 -0.01634923
26 -0.00002061 -0.00496118 0.05505412 1.00055706 -0.00171226
27 -0.00006109 -0.00053694 0.00117873 0.01266546 0.07520263
28 -0.00055475 0.00686297 -0.00795862 -0.00374450 -0.00675832
29 0.00663767 0.00307808 -0.00415288 -0.01607987 0.05943533
30 -0.00003102 0.00036404 0.00049887 -0.00018017 -0.03776345
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
16 17 18 19 20
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
21 22 23 24 25
2020-06-10 10:18:44 +02:00
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82 -0.18603219 0.00000000 0.00000000 0.05254235 -0.13943743
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85 -0.08919887 0.00000000 0.00000000 0.03716947 -0.16133625
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88 -0.54528821 0.00000000 0.00000000 0.37414654 0.22001258
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93 -0.00178859 0.00000000 0.00000000 0.00304598 -0.00272118
94 0.00000000 0.00421246 -0.00586456 0.00000000 0.00000000
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100 0.00000000 -0.01400990 0.01733020 0.00000000 0.00000000
101 0.00000000 0.03741287 0.02934353 0.00000000 0.00000000
102 0.00000000 1.75565286 -0.11930300 0.00000000 0.00000000
103 0.00000000 -2.45939069 0.40162051 0.00000000 0.00000000
104 0.00000000 -0.01000503 0.00249781 0.00000000 0.00000000
105 0.00000000 0.00002507 -0.00564520 0.00000000 0.00000000
106 0.01616909 0.00000000 0.00000000 -0.00741797 -0.00026445
107 0.00000000 -0.14125653 0.20456671 0.00000000 0.00000000
108 0.00000000 0.33888625 -0.01753150 0.00000000 0.00000000
109 -0.05710805 0.00000000 0.00000000 -0.04655643 0.18699123
110 0.00000000 0.01367225 -0.00753691 0.00000000 0.00000000
111 0.00000000 -0.19998590 -2.19217247 0.00000000 0.00000000
112 0.00000000 2.64150381 3.73703414 0.00000000 0.00000000
113 0.00000000 -0.00114125 0.00036967 0.00000000 0.00000000
114 0.00000000 -0.00209443 0.00102564 0.00000000 0.00000000
115 -0.00462541 0.00000000 0.00000000 0.01682736 -0.00177582
116 0.00000000 0.22522328 -0.11370758 0.00000000 0.00000000
117 0.00000000 0.13646061 0.44528746 0.00000000 0.00000000
118 0.04521489 0.00000000 0.00000000 -0.14632510 0.07048645
119 0.00000000 -0.00886279 0.01952630 0.00000000 0.00000000
120 0.00000000 0.98267632 0.58797970 0.00000000 0.00000000
121 0.00000000 0.12885022 -2.69576967 0.00000000 0.00000000
122 0.00000000 0.00136185 0.00429534 0.00000000 0.00000000
123 0.00000000 -0.00537321 -0.00162754 0.00000000 0.00000000
124 0.00321318 0.00000000 0.00000000 0.00111216 0.00503250
125 0.00000000 -0.26063501 -0.10993975 0.00000000 0.00000000
126 0.00000000 -0.03841543 0.16160122 0.00000000 0.00000000
127 -0.10116139 0.00000000 0.00000000 -0.00605546 -0.12975321
128 0.00000000 -0.02029628 0.00903060 0.00000000 0.00000000
129 0.00000000 0.07231743 0.54720372 0.00000000 0.00000000
130 0.00000000 0.37807973 -3.37353038 0.00000000 0.00000000
131 0.00000000 0.00223303 0.00502445 0.00000000 0.00000000
132 0.00000000 0.00073090 -0.00662236 0.00000000 0.00000000
133 0.00730406 0.00000000 0.00000000 -0.00123210 0.00269399
134 0.00000000 -0.01574190 -0.20116541 0.00000000 0.00000000
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136 -0.05804145 0.00000000 0.00000000 -0.11633378 -0.10966007
2020-06-08 20:54:51 +02:00
26 27 28 29 30
1 -0.02529313 -0.01098912 0.02647543 0.00818041 -0.00743532
2 -0.10008110 -0.10971125 0.13293533 -0.11031353 -0.09911863
2020-06-10 10:18:44 +02:00
3 0.72288252 0.47015771 -1.97317675 4.87086380 -0.48552728
4 10.80658974 -17.18472745 1.90348511 7.44837321 -18.27174670
2020-06-08 20:54:51 +02:00
5 -0.03555861 -0.01236260 0.00501714 -0.03546473 -0.01452421
6 -0.05607324 0.01799844 -0.08124976 0.20070696 0.01025890
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2020-06-10 10:18:44 +02:00
8 0.44843012 1.15971034 -0.99797646 0.42458426 0.06184853
9 0.52901569 -0.01097447 0.34571138 -0.50026529 -0.92865561
2020-06-08 20:54:51 +02:00
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
11 4.91782933 0.90081723 3.25102446 0.55133022 -3.10195301
12 4.83704276 -4.07885355 0.98946614 -5.32251750 -7.94768135
2020-06-08 20:54:51 +02:00
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15 -0.00622246 0.01401674 -0.00486141 0.00198921 0.00060780
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17 -0.00936518 0.00656409 0.00572328 -0.01337656 -0.00046402
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2020-06-10 10:18:44 +02:00
20 -0.01828377 0.16001975 -0.42352761 0.63732192 -0.55238335
2020-06-08 20:54:51 +02:00
21 0.06117461 0.11639676 -0.12759797 0.09586507 0.23206038
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
23 -0.10935436 -0.17532759 -0.46659077 1.32667262 0.32396197
2020-06-08 20:54:51 +02:00
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 -0.02214650 0.00108452 0.03253817 -0.00058295 -0.03537203
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2020-06-10 10:18:44 +02:00
28 -1.44323971 -2.44204115 6.53173083 -3.70756970 -0.72209480
29 -1.15713221 2.47303379 -15.88982908 -14.92672322 17.43272617
2020-06-08 20:54:51 +02:00
30 0.05735595 -0.02709659 0.01780437 -0.01645968 -0.03880133
31 -0.01894630 0.07440031 -0.14437258 -0.11050471 0.01004083
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
33 0.93560657 0.43649717 0.83127568 -0.64891139 -0.71313241
34 -0.02930385 0.16192365 -0.87766027 0.71790983 0.37115938
2020-06-08 20:54:51 +02:00
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
36 5.09703329 -10.76664049 -7.32011181 -8.26205153 -9.73157863
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2020-06-08 20:54:51 +02:00
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
39 -0.01062306 0.00024159 -0.00188188 0.01397876 -0.01810838
40 -0.01168083 -0.00157261 -0.00275122 0.00304671 -0.00608240
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2020-06-10 10:18:44 +02:00
45 -0.27668529 0.02180841 1.21408230 -1.33977921 -0.18273304
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2020-06-08 20:54:51 +02:00
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
48 -0.45749331 -0.85694655 1.30547591 0.03052117 -0.16896535
2020-06-08 20:54:51 +02:00
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
50 -0.23395066 -0.10297686 0.46700819 -0.14094690 -0.27804275
2020-06-08 20:54:51 +02:00
51 0.00299510 0.00930628 0.02413290 -0.01991408 -0.00290305
52 -0.15554884 0.11172933 0.15606527 -0.12008830 0.03294542
2020-06-10 10:18:44 +02:00
53 3.81849033 0.07707123 -3.55202113 4.97611154 0.71940938
54 -3.48104115 6.63223753 14.48313696 21.28900374 -0.48832255
2020-06-08 20:54:51 +02:00
55 -0.11592160 0.07309157 -0.07027608 -0.04487653 -0.05017427
56 -0.00729532 0.04034285 -0.11080810 0.08751942 -0.23096997
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
58 1.38458846 -0.43479443 2.14118348 -0.49926775 -0.23084310
59 -0.53686022 -0.61122265 0.01275570 0.43088483 1.35359502
2020-06-08 20:54:51 +02:00
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
61 6.66461960 -0.32514460 -2.13576680 -4.92998428 4.13304182
62 -1.87396569 2.66110288 3.25046807 0.88456674 9.41343995
2020-06-08 20:54:51 +02:00
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 -0.02054396 0.00439725 0.01363329 -0.00307533 -0.00286351
65 0.00006352 -0.00766729 0.00748029 0.01067513 -0.00561764
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.02008687 -0.00287685 -0.00048001 -0.01880581 -0.00753789
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 0.01619860 -0.00000043 -0.00612299 0.00931818 0.00938237
2020-06-10 10:18:44 +02:00
70 0.83323051 0.31821969 -0.56829041 0.42878517 0.63725242
2020-06-08 20:54:51 +02:00
71 0.24089547 0.07464190 0.18825764 -0.32858752 0.34537329
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
73 0.86525217 0.08749074 -0.17440379 0.90947702 -0.45530071
2020-06-08 20:54:51 +02:00
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.29187745 0.05256153 -0.05187870 0.05936217 -0.02473772
76 -0.00059505 -0.01570012 0.00379464 0.00144075 0.00159114
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78 -0.02445306 0.19125940 -0.09077250 -0.14808490 0.36623138
2020-06-10 10:18:44 +02:00
79 -0.69737896 3.84158603 -0.72730853 -3.23534601 2.75437449
2020-06-08 20:54:51 +02:00
80 -0.00654786 -0.04714423 -0.00096170 0.02537092 -0.00216558
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82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 -0.06812579 0.13478421 -0.09190180 -0.06094343 0.14031505
84 0.00983208 -0.04989954 0.01684287 -0.05453456 -0.02801286
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
86 -0.68628011 0.38631331 -0.83293221 -1.20577490 0.69748078
87 -0.54269201 -0.44624441 -0.61105021 0.64334240 0.23652912
2020-06-08 20:54:51 +02:00
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.00180700 -0.00128847 -0.00021361 0.00014165 -0.00061512
90 -0.00046386 0.00002577 -0.00077875 0.00360990 0.00141140
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 -0.00149661 -0.00151001 0.00087347 0.00465761 0.00059495
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
94 0.00036917 -0.00513303 0.00075585 0.00002861 -0.00253599
95 -0.04714594 -0.03239805 -0.03409862 0.01091200 0.04567034
96 -0.00609853 -0.00980107 0.00894167 -0.00759379 0.00418831
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 0.00691735 -0.03522426 0.03226679 -0.03214560 0.03195136
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
100 0.00491968 -0.03013937 0.01016191 0.01172278 0.05706106
101 -0.01536811 0.02156459 0.02045521 -0.10482676 -0.02144032
2020-06-10 10:18:44 +02:00
102 0.24297423 0.36267860 2.14616276 -5.10778150 -1.73118755
103 6.07635130 -1.68882656 2.42816184 -6.45963029 -7.68375297
2020-06-08 20:54:51 +02:00
104 0.00511729 0.00250648 -0.00097067 0.00281020 0.00020153
105 -0.00029816 -0.00741413 0.00005074 -0.01944628 -0.00396114
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
107 -0.10177032 -0.10979944 -0.07075520 0.24981089 0.22851340
108 0.08168718 0.04472051 0.59192431 -1.19778158 -0.39599017
2020-06-08 20:54:51 +02:00
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
110 -0.00472849 0.04228956 0.01259160 -0.09585458 0.00599493
2020-06-10 10:18:44 +02:00
111 0.89455161 2.39464204 -2.87570936 -0.78979723 -0.47531115
112 0.85776759 3.43708406 -6.49328134 -4.89274195 5.18998216
2020-06-08 20:54:51 +02:00
113 0.00085923 -0.00862093 -0.00395075 -0.00708936 -0.00334226
114 0.00589675 -0.00310637 0.00696575 0.01129155 0.00047000
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.10201132 0.44763171 0.23730060 0.10207802 -0.16569714
2020-06-10 10:18:44 +02:00
117 -0.20953806 -0.51176361 0.67503085 0.03914215 0.19301424
2020-06-08 20:54:51 +02:00
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 -0.08656946 0.05036345 0.01482947 0.03063543 -0.08407783
2020-06-10 10:18:44 +02:00
120 -4.31508890 0.72546812 -1.21594822 -1.70854033 -2.91453394
121 -4.50241076 1.90115481 0.78205143 2.61885918 -7.33199386
2020-06-08 20:54:51 +02:00
122 0.00957654 -0.00695650 0.01031575 0.00520321 0.00787928
123 -0.00168708 -0.01390162 0.00344938 -0.00059840 0.00907774
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
125 0.78131371 -0.39976453 0.28717339 0.40811769 0.48572376
2020-06-10 10:18:44 +02:00
126 0.65789247 -0.04206342 0.13186218 0.20283172 0.24789934
2020-06-08 20:54:51 +02:00
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -0.06948759 -0.04908005 0.03131578 -0.06234282 0.05927209
2020-06-10 10:18:44 +02:00
129 -3.42233105 -0.91234734 1.18785191 -3.41905871 3.49071249
130 -5.58089525 0.14177417 2.82081468 1.44881450 10.24536604
2020-06-08 20:54:51 +02:00
131 0.00488103 0.00072688 -0.00214851 -0.00772226 0.00312469
132 0.00305748 0.00431712 0.01231466 -0.00440501 0.02383296
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.01672778 0.11305795 -0.14671826 -0.05337028 0.07265135
135 -0.90402398 -0.24711381 0.33162222 -0.82229270 0.83844755
136 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 32 33 34 35
2020-06-10 10:18:44 +02:00
1 0.03254780 0.00000000 0.04486628 -0.02810087 -0.04099468
2 0.06517647 0.00000000 0.15168318 -0.05380556 -0.13321394
3 3.12930422 0.00000000 0.63752065 1.05552340 -7.84715179
4 12.91756160 0.00000000 -34.87259741 10.83004303 -12.59355909
5 -0.04893664 0.00000000 0.01714182 0.02598680 0.10714457
6 0.09968904 0.00000000 -0.01119677 -0.08756298 0.01666605
7 0.00000000 0.38995879 0.00000000 0.00000000 0.00000000
8 0.14375549 0.00000000 1.19202153 1.72975402 -2.30520089
9 -0.46953508 0.00000000 1.28468488 -0.04047997 -1.33404524
10 0.00000000 0.36184518 0.00000000 0.00000000 0.00000000
11 2.60785092 0.00000000 -6.22950949 0.98075671 -2.98529515
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61 -1.05025384 0.00000000 -7.70429633 -8.21480012 -2.08457999
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64 0.00376508 0.00000000 -0.03851729 -0.01847687 -0.00413708
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69 -0.02361841 0.00000000 0.02958964 0.02392411 -0.03903255
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73 -0.22131771 0.00000000 0.51289412 1.26125187 -1.84681866
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76 -0.00489596 0.00000000 -0.00391119 0.01290749 0.01963118
77 -0.02933036 0.00000000 0.06028648 -0.03867318 0.11162702
78 -0.34560844 0.00000000 0.28199060 0.55922971 0.29353879
79 -3.88950635 0.00000000 4.74055961 1.90756063 3.25585596
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81 -0.05838350 0.00000000 -0.02471114 0.07244145 0.03688255
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83 -0.04038072 0.00000000 0.10428844 0.17198914 0.02811157
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86 -1.51985641 0.00000000 1.31367659 2.12623258 2.41790551
87 0.92094528 0.00000000 -0.04118093 -0.55008673 -1.64887082
88 0.00000000 -0.60753577 0.00000000 0.00000000 0.00000000
89 0.00266053 0.00000000 0.00053559 -0.00645774 -0.00387706
90 -0.00228992 0.00000000 -0.00074482 0.00320678 0.00734567
91 0.00000000 0.01201431 0.00000000 0.00000000 0.00000000
92 0.00066362 0.00000000 -0.00094000 0.00475169 -0.00246630
93 0.00000000 -0.00619952 0.00000000 0.00000000 0.00000000
94 -0.00090737 0.00000000 -0.00681707 0.00183385 0.00776042
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96 -0.00534904 0.00000000 0.00679422 -0.02754679 0.00056686
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98 -0.06220931 0.00000000 0.01717253 0.11790062 0.10500077
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100 -0.05809991 0.00000000 -0.00696215 0.12316945 0.07678177
101 0.02353137 0.00000000 0.10499201 -0.01501799 -0.05058904
102 -2.15038704 0.00000000 3.29130597 -1.48837635 2.28229153
103 -1.91383734 0.00000000 -4.99007645 0.37374262 -0.22994881
104 -0.00548160 0.00000000 0.00374600 -0.00749487 0.00101273
105 -0.00301104 0.00000000 0.00909133 0.00598619 -0.00057832
106 0.00000000 0.00551668 0.00000000 0.00000000 0.00000000
107 -0.04910286 0.00000000 0.05012060 0.15774172 0.23237984
108 -0.64074961 0.00000000 0.57476551 -0.20356749 0.55649804
109 0.00000000 0.32722976 0.00000000 0.00000000 0.00000000
110 0.11728328 0.00000000 0.01382191 -0.05312231 -0.04142238
111 6.28350061 0.00000000 -0.14282072 2.17257878 -3.25681695
112 1.17588616 0.00000000 -0.67642622 -4.45989512 0.03930955
113 -0.00088637 0.00000000 0.00709266 -0.00324078 -0.00131386
114 -0.00451586 0.00000000 0.00395236 -0.00297842 -0.01970935
115 0.00000000 -0.00289712 0.00000000 0.00000000 0.00000000
116 0.00884728 0.00000000 0.14920132 -0.15734843 0.13973526
117 -1.39750695 0.00000000 0.07052601 -0.50036994 0.71708739
118 0.00000000 -0.27835370 0.00000000 0.00000000 0.00000000
119 0.04783805 0.00000000 -0.04421688 -0.20604008 0.10794605
120 -1.61852868 0.00000000 -4.17285587 -6.21256908 3.12419405
121 -3.34933884 0.00000000 2.54257484 2.09296774 1.13878689
122 0.01217898 0.00000000 -0.00344325 -0.01386723 0.00700242
123 0.01272663 0.00000000 0.00222289 -0.01422464 0.01921862
124 0.00000000 0.00501040 0.00000000 0.00000000 0.00000000
125 0.27679429 0.00000000 0.86507742 1.00520606 -0.56276040
126 0.51681849 0.00000000 0.41922715 0.37271600 0.18432774
127 0.00000000 0.15780033 0.00000000 0.00000000 0.00000000
128 0.09424977 0.00000000 -0.08142489 -0.06821308 0.23006684
129 0.69892384 0.00000000 -3.69058205 -4.02408176 4.74127150
130 4.31566479 0.00000000 4.13468114 1.09121458 1.52965509
131 -0.00203893 0.00000000 -0.00182449 0.02058202 -0.00362396
132 0.00012905 0.00000000 -0.00189718 0.00540961 -0.02922863
133 0.00000000 0.00122055 0.00000000 0.00000000 0.00000000
134 -0.14234498 0.00000000 0.03293584 0.52722026 -0.17669433
135 -0.12727604 0.00000000 -0.75233095 -0.62367678 0.47780660
136 0.00000000 0.26881976 0.00000000 0.00000000 0.00000000
2020-06-08 20:54:51 +02:00
36 37 38 39 40
2020-06-10 10:18:44 +02:00
1 0.00000000 -0.02168664 -0.07019920 -0.00028502 0.00000000
2 0.00000000 -0.14931029 -0.57038908 0.13523524 0.00000000
3 0.00000000 -3.48253126 -4.33038145 3.31706638 0.00000000
4 0.00000000 -4.96258655 6.26930926 -10.27918893 0.00000000
5 0.00000000 -0.09016455 -0.13326979 0.09652027 0.00000000
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2020-06-08 20:54:51 +02:00
7 0.19239515 0.00000000 0.00000000 0.00000000 0.17654299
2020-06-10 10:18:44 +02:00
8 0.00000000 -1.39812630 -0.23184244 3.06752887 0.00000000
9 0.00000000 1.38065270 0.81774837 -0.65969867 0.00000000
2020-06-08 20:54:51 +02:00
10 0.00422316 0.00000000 0.00000000 0.00000000 0.70156635
2020-06-10 10:18:44 +02:00
11 0.00000000 0.63628261 -3.56599412 -4.64377403 0.00000000
12 0.00000000 0.43874240 5.88826886 -5.50168080 0.00000000
2020-06-08 20:54:51 +02:00
13 -1.76091643 0.00000000 0.00000000 0.00000000 1.17322215
2020-06-10 10:18:44 +02:00
14 0.00000000 0.00701339 0.03785481 0.02013326 0.00000000
15 0.00000000 0.01943159 0.00564975 0.02350568 0.00000000
2020-06-08 20:54:51 +02:00
16 0.01579208 0.00000000 0.00000000 0.00000000 -0.00079666
2020-06-10 10:18:44 +02:00
17 0.00000000 0.04859214 0.01694570 -0.02390460 0.00000000
2020-06-08 20:54:51 +02:00
18 -0.00821074 0.00000000 0.00000000 0.00000000 0.00676343
2020-06-10 10:18:44 +02:00
19 0.00000000 -0.02974177 -0.03602067 0.01471192 0.00000000
20 0.00000000 -0.81785513 -0.24043292 1.80706297 0.00000000
21 0.00000000 0.21260273 0.20220428 0.80431592 0.00000000
2020-06-08 20:54:51 +02:00
22 0.48062017 0.00000000 0.00000000 0.00000000 -0.08150607
2020-06-10 10:18:44 +02:00
23 0.00000000 -1.48355481 -1.80671914 -0.70113375 0.00000000
2020-06-08 20:54:51 +02:00
24 -0.28438501 0.00000000 0.00000000 0.00000000 0.03963111
2020-06-10 10:18:44 +02:00
25 0.00000000 -0.43742741 -0.74784305 0.26319206 0.00000000
26 0.00000000 0.04346647 0.00056521 -0.01503230 0.00000000
27 0.00000000 0.29721602 0.03325450 -0.19317758 0.00000000
28 0.00000000 10.96870939 4.04339382 -5.82230905 0.00000000
29 0.00000000 12.64059771 10.61605024 17.57518018 0.00000000
30 0.00000000 -0.07296301 -0.14029856 -0.00802181 0.00000000
31 0.00000000 0.17759913 -0.14142957 0.00687512 0.00000000
2020-06-08 20:54:51 +02:00
32 -0.14270994 0.00000000 0.00000000 0.00000000 -0.04829115
2020-06-10 10:18:44 +02:00
33 0.00000000 2.48951814 0.92043418 1.75423729 0.00000000
34 0.00000000 -0.33674962 -0.08872371 3.15069154 0.00000000
2020-06-08 20:54:51 +02:00
35 -0.23581326 0.00000000 0.00000000 0.00000000 -0.03286335
2020-06-10 10:18:44 +02:00
36 0.00000000 0.01289812 14.12048834 -1.69182743 0.00000000
37 0.00000000 -0.08051552 -1.92093066 -5.85635508 0.00000000
2020-06-08 20:54:51 +02:00
38 0.23473967 0.00000000 0.00000000 0.00000000 -0.67522125
2020-06-10 10:18:44 +02:00
39 0.00000000 0.01257349 -0.01761362 -0.01159445 0.00000000
40 0.00000000 -0.00444117 -0.06081138 0.01487280 0.00000000
2020-06-08 20:54:51 +02:00
41 -0.00903493 0.00000000 0.00000000 0.00000000 -0.00997491
2020-06-10 10:18:44 +02:00
42 0.00000000 -0.07825520 -0.00262926 0.02239066 0.00000000
2020-06-08 20:54:51 +02:00
43 -0.01365636 0.00000000 0.00000000 0.00000000 -0.00903579
2020-06-10 10:18:44 +02:00
44 0.00000000 0.04319699 0.00399029 -0.00334330 0.00000000
45 0.00000000 2.00029577 1.14735567 0.91322023 0.00000000
46 0.00000000 -0.89523295 -0.50220997 -0.68775565 0.00000000
2020-06-08 20:54:51 +02:00
47 -0.06084292 0.00000000 0.00000000 0.00000000 0.34906988
2020-06-10 10:18:44 +02:00
48 0.00000000 2.45862034 0.41925671 -2.34736041 0.00000000
2020-06-08 20:54:51 +02:00
49 0.27904220 0.00000000 0.00000000 0.00000000 0.44884797
2020-06-10 10:18:44 +02:00
50 0.00000000 0.57554068 0.18570320 -0.40439825 0.00000000
51 0.00000000 -0.00121469 0.00091126 0.01803038 0.00000000
52 0.00000000 -0.00045886 0.06605215 0.06074839 0.00000000
53 0.00000000 -8.95921360 -3.21516021 2.10565519 0.00000000
54 0.00000000 -7.59428810 -18.62261367 -5.79875200 0.00000000
55 0.00000000 0.08558320 -0.08940274 0.12122822 0.00000000
56 0.00000000 0.11821667 -0.09241036 0.06626561 0.00000000
2020-06-08 20:54:51 +02:00
57 0.03315575 0.00000000 0.00000000 0.00000000 0.05078396
2020-06-10 10:18:44 +02:00
58 0.00000000 3.24481712 1.04094516 -0.14223105 0.00000000
59 0.00000000 -0.43274852 -1.03223754 -1.57384978 0.00000000
2020-06-08 20:54:51 +02:00
60 0.13120881 0.00000000 0.00000000 0.00000000 -0.04130508
2020-06-10 10:18:44 +02:00
61 0.00000000 3.10289297 1.50041045 3.30282003 0.00000000
62 0.00000000 0.63289347 -6.07943369 1.65536121 0.00000000
2020-06-08 20:54:51 +02:00
63 0.32694902 0.00000000 0.00000000 0.00000000 -0.04116291
2020-06-10 10:18:44 +02:00
64 0.00000000 -0.02296203 0.03151415 -0.03662540 0.00000000
65 0.00000000 -0.02308475 0.04292392 0.00332669 0.00000000
2020-06-08 20:54:51 +02:00
66 0.00656461 0.00000000 0.00000000 0.00000000 0.03347058
2020-06-10 10:18:44 +02:00
67 0.00000000 0.03066339 -0.02647154 0.03585897 0.00000000
2020-06-08 20:54:51 +02:00
68 0.00136359 0.00000000 0.00000000 0.00000000 0.05225849
2020-06-10 10:18:44 +02:00
69 0.00000000 0.00181625 -0.00258423 0.00514119 0.00000000
70 0.00000000 -1.49502827 -0.61409319 1.79475078 0.00000000
71 0.00000000 0.40403513 0.04353501 0.60472823 0.00000000
2020-06-08 20:54:51 +02:00
72 -0.06902611 0.00000000 0.00000000 0.00000000 -0.29262544
2020-06-10 10:18:44 +02:00
73 0.00000000 -1.12891080 -0.18388133 -0.20949172 0.00000000
2020-06-08 20:54:51 +02:00
74 -0.12808617 0.00000000 0.00000000 0.00000000 -0.60823851
2020-06-10 10:18:44 +02:00
75 0.00000000 -0.37631932 -0.05286373 0.33655946 0.00000000
76 0.00000000 -0.01050903 0.01912484 0.01351593 0.00000000
77 0.00000000 -0.07635133 0.14558001 0.06114167 0.00000000
78 0.00000000 -0.27768684 0.05854970 0.34097867 0.00000000
79 0.00000000 1.03627438 0.17616345 0.32317999 0.00000000
80 0.00000000 -0.04174615 -0.00246639 -0.11330747 0.00000000
81 0.00000000 -0.05564153 -0.15645819 -0.13045716 0.00000000
2020-06-08 20:54:51 +02:00
82 -0.35732343 0.00000000 0.00000000 0.00000000 -0.04500486
2020-06-10 10:18:44 +02:00
83 0.00000000 -0.24769250 -0.05813498 0.16879455 0.00000000
84 0.00000000 0.11877931 0.04213332 0.08548739 0.00000000
2020-06-08 20:54:51 +02:00
85 -0.23900035 0.00000000 0.00000000 0.00000000 -0.11508219
2020-06-10 10:18:44 +02:00
86 0.00000000 -0.46380276 2.71410129 1.63881760 0.00000000
87 0.00000000 -0.12297730 0.43754817 2.78971638 0.00000000
2020-06-08 20:54:51 +02:00
88 2.26943534 0.00000000 0.00000000 0.00000000 -0.75444650
2020-06-10 10:18:44 +02:00
89 0.00000000 0.00601282 -0.01009515 -0.01526428 0.00000000
90 0.00000000 -0.00371469 -0.00341887 -0.01503170 0.00000000
2020-06-08 20:54:51 +02:00
91 -0.02220422 0.00000000 0.00000000 0.00000000 0.00928534
2020-06-10 10:18:44 +02:00
92 0.00000000 -0.00200271 0.00870896 0.01578050 0.00000000
2020-06-08 20:54:51 +02:00
93 0.00797523 0.00000000 0.00000000 0.00000000 -0.00558244
2020-06-10 10:18:44 +02:00
94 0.00000000 -0.00321273 0.00574009 -0.00035401 0.00000000
95 0.00000000 -0.14242044 0.06779909 0.18291070 0.00000000
96 0.00000000 0.07500182 0.07528223 0.07693730 0.00000000
2020-06-08 20:54:51 +02:00
97 0.11467638 0.00000000 0.00000000 0.00000000 -0.03669300
2020-06-10 10:18:44 +02:00
98 0.00000000 -0.04110542 0.03784562 -0.03560783 0.00000000
2020-06-08 20:54:51 +02:00
99 -0.04351093 0.00000000 0.00000000 0.00000000 0.00966613
2020-06-10 10:18:44 +02:00
100 0.00000000 -0.03862559 0.03971217 0.09360522 0.00000000
101 0.00000000 0.23002033 0.20014867 -0.09120286 0.00000000
102 0.00000000 5.14888261 5.15016550 -0.39842202 0.00000000
103 0.00000000 1.58400496 3.70564629 -4.28523264 0.00000000
104 0.00000000 0.01069844 -0.00005081 0.00132338 0.00000000
105 0.00000000 -0.02050243 -0.02029631 -0.00800688 0.00000000
2020-06-08 20:54:51 +02:00
106 0.00331620 0.00000000 0.00000000 0.00000000 0.00790237
2020-06-10 10:18:44 +02:00
107 0.00000000 -0.17118225 0.01120967 0.07561942 0.00000000
108 0.00000000 0.53225653 0.54185265 -0.02262385 0.00000000
2020-06-08 20:54:51 +02:00
109 -0.12957240 0.00000000 0.00000000 0.00000000 -0.21213324
2020-06-10 10:18:44 +02:00
110 0.00000000 -0.35352352 0.05724637 -0.03023896 0.00000000
111 0.00000000 -7.26627697 -1.68996018 1.56089656 0.00000000
112 0.00000000 -0.94118904 1.05638673 4.03720219 0.00000000
113 0.00000000 0.00666998 -0.00017856 0.00436782 0.00000000
114 0.00000000 -0.02541405 -0.00432294 0.03114381 0.00000000
2020-06-08 20:54:51 +02:00
115 -0.00981713 0.00000000 0.00000000 0.00000000 -0.01079437
2020-06-10 10:18:44 +02:00
116 0.00000000 -0.03945207 -0.25543045 0.74933628 0.00000000
117 0.00000000 0.78491173 0.59722045 0.04848995 0.00000000
2020-06-08 20:54:51 +02:00
118 -0.24938657 0.00000000 0.00000000 0.00000000 -0.21435575
2020-06-10 10:18:44 +02:00
119 0.00000000 -0.15454124 0.19103511 -0.09472716 0.00000000
120 0.00000000 0.55309992 1.80976505 -2.85182186 0.00000000
121 0.00000000 -1.51033869 0.31442603 -2.34572452 0.00000000
122 0.00000000 0.00046657 0.00490161 -0.02164543 0.00000000
123 0.00000000 0.01273347 0.00453915 0.00350182 0.00000000
2020-06-08 20:54:51 +02:00
124 -0.00041149 0.00000000 0.00000000 0.00000000 -0.00766711
2020-06-10 10:18:44 +02:00
125 0.00000000 -0.39718437 0.04032348 -0.34586716 0.00000000
126 0.00000000 -0.26681562 -0.20155079 1.01942648 0.00000000
2020-06-08 20:54:51 +02:00
127 0.26210726 0.00000000 0.00000000 0.00000000 1.35969073
2020-06-10 10:18:44 +02:00
128 0.00000000 0.15900911 -0.18298390 0.12158368 0.00000000
129 0.00000000 3.25471587 -0.44405851 -0.95784683 0.00000000
130 0.00000000 0.46141178 -3.88807073 1.84446093 0.00000000
131 0.00000000 0.00256166 -0.00795069 0.01260002 0.00000000
132 0.00000000 -0.00502433 0.00254329 -0.00763183 0.00000000
2020-06-08 20:54:51 +02:00
133 0.00149980 0.00000000 0.00000000 0.00000000 0.00980089
2020-06-10 10:18:44 +02:00
134 0.00000000 0.13822212 -0.31382657 0.30098909 0.00000000
135 0.00000000 0.30128241 0.11238301 -0.57191684 0.00000000
2020-06-08 20:54:51 +02:00
136 -0.09187825 0.00000000 0.00000000 0.00000000 -1.29712895
41 42 43 44 45
2020-06-10 10:18:44 +02:00
1 -0.02606320 0.00000000 -0.00930794 -0.02934168 -0.02466771
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
100 -0.00873750 0.00000000 0.07144349 -0.17154404 -0.13716777
101 0.09669726 0.00000000 -0.03072547 0.04117170 0.04715749
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104 -0.00626564 0.00000000 0.01489290 -0.01295712 -0.02460950
105 -0.01273756 0.00000000 0.00999053 0.00696783 -0.02173487
2020-06-08 20:54:51 +02:00
106 0.00000000 0.00520055 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
107 -0.42063905 0.00000000 0.65325798 -0.98218125 -1.76768270
108 -0.13376590 0.00000000 0.10827663 -0.06971380 1.04398300
2020-06-08 20:54:51 +02:00
109 0.00000000 -1.32068029 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
110 0.10963667 0.00000000 -0.00294814 0.04684973 -0.06530627
111 5.16396094 0.00000000 2.32139400 7.14040127 1.24349274
112 -1.76153424 0.00000000 2.43396786 6.31278817 -0.30067837
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2020-06-08 20:54:51 +02:00
115 0.00000000 0.00510571 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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117 -0.57662999 0.00000000 -0.58267457 -0.99031816 -0.37113871
2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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46 47 48 49 50
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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109 -0.09958849 0.00000000 0.00000000 0.00000000 0.20690733
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111 0.00000000 -0.44142813 7.49929032 -5.06096613 0.00000000
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113 0.00000000 0.08324671 0.17621275 0.19080370 0.00000000
114 0.00000000 0.04022743 0.15740210 -0.05284214 0.00000000
115 0.47601767 0.00000000 0.00000000 0.00000000 0.67866697
116 0.00000000 1.17255215 -0.59166028 0.53631962 0.00000000
117 0.00000000 0.59616122 -1.59888628 1.73682401 0.00000000
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119 0.00000000 -1.73943072 1.08473325 0.53455883 0.00000000
120 0.00000000 -6.68689283 2.27790146 4.19465498 0.00000000
121 0.00000000 -0.72597818 -0.44729921 0.55118853 0.00000000
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2020-06-08 20:54:51 +02:00
106 107 108 109 110
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
32 0.00000000 0.13279350 0.00000000 0.00000000 -0.20884359
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
48 -3.30794454 0.00000000 -5.16945039 2.31075738 0.00000000
2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
50 -1.85980451 0.00000000 -0.05855286 1.29717365 0.00000000
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2020-06-08 20:54:51 +02:00
57 0.00000000 0.04181936 0.00000000 0.00000000 -0.07297497
2020-06-10 10:18:44 +02:00
58 11.06483914 0.00000000 -4.95689682 4.01339970 0.00000000
59 -7.70256254 0.00000000 -5.73972904 2.14989878 0.00000000
2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
61 0.98102882 0.00000000 0.12327587 -1.56760236 0.00000000
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
64 -0.33190289 0.00000000 0.10154469 0.05828408 0.00000000
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
68 0.00000000 -0.59320368 0.00000000 0.00000000 -0.01603314
2020-06-10 10:18:44 +02:00
69 -0.44569334 0.00000000 0.08013367 0.03571119 0.00000000
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2020-06-08 20:54:51 +02:00
72 0.00000000 -0.14557859 0.00000000 0.00000000 0.52776116
2020-06-10 10:18:44 +02:00
73 3.12189208 0.00000000 -2.73202054 3.09186827 0.00000000
2020-06-08 20:54:51 +02:00
74 0.00000000 0.07247544 0.00000000 0.00000000 -0.33540587
2020-06-10 10:18:44 +02:00
75 1.90399883 0.00000000 -0.73964671 -0.03549278 0.00000000
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2020-06-08 20:54:51 +02:00
82 0.00000000 0.11259121 0.00000000 0.00000000 0.13201702
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
89 -0.00795036 0.00000000 0.03235706 0.00404257 0.00000000
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2020-06-08 20:54:51 +02:00
91 0.00000000 0.00535646 0.00000000 0.00000000 0.03601834
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
93 0.00000000 -0.03033738 0.00000000 0.00000000 -0.00661358
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
100 -0.08093452 0.00000000 -1.16196870 -0.77946414 0.00000000
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2020-06-08 20:54:51 +02:00
106 0.00000000 -0.54769031 0.00000000 0.00000000 0.78385256
2020-06-10 10:18:44 +02:00
107 0.08835535 0.00000000 -1.14098575 -0.55698190 0.00000000
108 -0.51252552 0.00000000 0.49598279 -0.35957038 0.00000000
2020-06-08 20:54:51 +02:00
109 0.00000000 0.40398470 0.00000000 0.00000000 -0.19112355
2020-06-10 10:18:44 +02:00
110 1.43465183 0.00000000 0.74437432 1.53614646 0.00000000
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112 0.21926768 0.00000000 0.60598940 -1.00692944 0.00000000
113 -0.26525214 0.00000000 -0.33132761 0.56928295 0.00000000
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2020-06-08 20:54:51 +02:00
115 0.00000000 0.44359045 0.00000000 0.00000000 0.17537442
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
124 0.00000000 0.38963816 0.00000000 0.00000000 0.67737068
2020-06-10 10:18:44 +02:00
125 1.53616609 0.00000000 -2.07827314 1.02480688 0.00000000
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
133 0.00000000 -0.69607668 0.00000000 0.00000000 0.03033239
2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
136 -0.04541306 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 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-08 20:54:51 +02:00
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---------------------------------------
MO energies
---------------------------------------
1
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42 0.39534101
43 0.39538929
44 0.42031044
45 0.43234396
46 0.44222401
47 0.47251827
48 0.49931775
49 0.50199386
50 0.53192301
51 0.54188756
52 0.55483590
53 0.57372597
54 0.58785704
55 0.59909762
56 0.60139044
57 0.60892117
58 0.64167186
59 0.65456722
60 0.65859854
61 0.67087707
62 0.69797486
63 0.73810569
64 0.75400780
65 0.78175133
66 0.80549383
67 0.81280502
68 0.81907564
69 0.84247080
70 0.84288712
71 0.86237055
72 0.89445115
73 0.89458061
74 0.91163013
75 0.95861301
76 0.96194028
77 1.06842414
78 1.09929440
2020-06-10 10:18:44 +02:00
79 1.10864983
2020-06-08 20:54:51 +02:00
80 1.25010087
81 1.25714945
82 1.29463595
83 1.29550713
84 1.34606602
85 1.37859999
86 1.41004624
87 1.45331687
88 1.46379017
89 1.54114344
90 1.55839361
91 1.56127215
92 1.59018609
93 1.61434964
94 1.66947497
95 1.69325845
96 1.71053633
97 1.76141223
98 1.76914511
99 1.84733064
100 1.85607125
101 1.89104632
102 1.93263234
103 1.99432438
104 2.02565835
105 2.04677693
106 2.06794228
107 2.13715049
108 2.15062382
109 2.18163598
110 2.18773772
111 2.20087430
112 2.25446774
113 2.32540582
114 2.38590128
115 2.40102827
116 2.45010254
117 2.47535945
118 2.60375516
119 2.63908389
120 2.73764146
121 2.76746029
122 2.83375552
123 2.94018676
124 3.19000719
125 3.29945309
126 3.60916758
127 3.73133513
128 3.77051283
129 3.81231821
130 3.98054258
131 4.08994031
132 4.91306455
133 5.33242264
134 5.55759528
135 5.66990162
136 10.49654204
2020-06-10 10:18:44 +02:00
Total CPU time for RHF = 8.729 seconds
2020-06-08 20:54:51 +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 = 155.017 seconds
2020-06-08 20:54:51 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
2020-06-10 10:18:44 +02:00
2020-06-08 20:54:51 +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 | 0.432994 | 11.782364 |
| 2 | 0.443898 | 12.079079 |
| 3 | 0.452293 | 12.307506 |
| 4 | 0.462894 | 12.595997 |
| 5 | 0.469036 | 12.763121 |
| 6 | 0.475094 | 12.927955 |
| 7 | 0.483214 | 13.148909 |
| 8 | 0.500003 | 13.605778 |
| 9 | 0.502205 | 13.665690 |
| 10 | 0.506127 | 13.772414 |
| 11 | 0.508967 | 13.849696 |
| 12 | 0.515218 | 14.019802 |
| 13 | 0.530307 | 14.430375 |
| 14 | 0.532075 | 14.478509 |
| 15 | 0.538848 | 14.662801 |
| 16 | 0.540825 | 14.716610 |
| 17 | 0.555117 | 15.105499 |
| 18 | 0.557965 | 15.182990 |
| 19 | 0.560996 | 15.265486 |
| 20 | 0.561773 | 15.286634 |
| 21 | 0.562453 | 15.305114 |
| 22 | 0.569984 | 15.510042 |
| 23 | 0.574213 | 15.625122 |
| 24 | 0.574595 | 15.635529 |
| 25 | 0.581758 | 15.830437 |
| 26 | 0.584082 | 15.893685 |
| 27 | 0.586197 | 15.951232 |
| 28 | 0.588420 | 16.011716 |
| 29 | 0.588473 | 16.013170 |
| 30 | 0.591776 | 16.103047 |
| 31 | 0.593796 | 16.158017 |
| 32 | 0.594931 | 16.188884 |
-------------------------------------------------------------
2020-06-08 20:54:51 +02:00
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -559.703198 | 17.356851 | 0.771992 | -546.303853 |
| 2 | -308.706270 | 10.632652 | 0.841474 | -299.759174 |
| 3 | -306.946141 | 11.146249 | 0.817959 | -297.828963 |
| 4 | -306.534727 | 11.170480 | 0.826583 | -297.301394 |
| 5 | -38.000805 | 5.732445 | 0.197050 | -36.871229 |
| 6 | -29.756837 | 3.632400 | 0.405326 | -28.284530 |
| 7 | -24.235934 | 2.381493 | 0.853095 | -22.204295 |
| 8 | -21.524917 | 1.659647 | 0.900503 | -20.030399 |
| 9 | -18.367523 | 1.713291 | 0.905246 | -16.816573 |
| 10 | -18.214491 | 1.443793 | 0.907300 | -16.904537 |
| 11 | -16.515042 | 1.299312 | 0.919383 | -15.320477 |
| 12 | -15.291342 | 0.815607 | 0.926814 | -14.535426 |
| 13 | -14.796227 | 0.769932 | 0.909516 | -14.095962 |
| 14 | -11.755282 | 1.435736 | 0.916885 | -10.438877 |
| 15 | -10.919675 | -0.075577 | 0.932765 | -10.990171 |
| 16 | 0.829975 | -0.151643 | 0.994148 | 0.679219 |
| 17 | 1.150568 | -0.127886 | 0.995286 | 1.023285 |
| 18 | 1.376967 | -0.108683 | 0.995942 | 1.268725 |
| 19 | 1.782350 | -0.955218 | 0.953690 | 0.871367 |
| 20 | 1.840152 | -0.074307 | 0.997187 | 1.766054 |
| 21 | 2.599534 | -0.352423 | 0.985696 | 2.252152 |
| 22 | 2.909770 | -0.196037 | 0.992922 | 2.715121 |
| 23 | 3.490976 | -0.202813 | 0.992697 | 3.289644 |
| 24 | 3.525625 | -0.344013 | 0.987542 | 3.185898 |
| 25 | 3.978549 | -0.530074 | 0.979159 | 3.459522 |
| 26 | 4.121759 | -0.263001 | 0.990042 | 3.861377 |
| 27 | 4.220226 | -0.229360 | 0.991761 | 3.992756 |
| 28 | 4.286262 | -0.294800 | 0.989393 | 3.994590 |
| 29 | 4.543032 | -0.333366 | 0.988118 | 4.213627 |
| 30 | 5.051619 | -0.289791 | 0.989150 | 4.764972 |
| 31 | 5.637612 | -0.379624 | 0.985976 | 5.263312 |
| 32 | 6.295812 | -1.193718 | 0.954727 | 5.156137 |
| 33 | 6.460960 | -0.297532 | 0.989038 | 6.166689 |
| 34 | 7.640977 | -0.478853 | 0.983601 | 7.169976 |
| 35 | 7.699996 | -0.561648 | 0.979265 | 7.149994 |
| 36 | 8.045363 | -0.622597 | 0.973362 | 7.439351 |
| 37 | 8.374124 | -0.757562 | 0.973599 | 7.636562 |
| 38 | 9.270363 | -0.795860 | 0.972744 | 8.496196 |
| 39 | 9.357815 | -0.514069 | 0.981163 | 8.853430 |
| 40 | 9.651793 | -0.721692 | 0.971946 | 8.950347 |
| 41 | 10.019455 | -0.767512 | 0.973008 | 9.272660 |
| 42 | 10.757777 | -0.681224 | 0.975153 | 10.093480 |
| 43 | 10.759090 | -0.749554 | 0.973541 | 10.029369 |
| 44 | 11.437230 | -0.771668 | 0.971719 | 10.687385 |
| 45 | 11.764678 | -0.765508 | 0.972161 | 11.020482 |
| 46 | 12.033528 | -0.983857 | 0.955823 | 11.093135 |
| 47 | 12.857877 | -0.764479 | 0.970173 | 12.116200 |
| 48 | 13.587128 | -0.770228 | 0.967517 | 12.841919 |
| 49 | 13.659949 | -1.222111 | 0.938283 | 12.513263 |
| 50 | 14.474362 | -0.844588 | 0.957636 | 13.665554 |
| 51 | 14.745511 | -1.082012 | 0.951859 | 13.715589 |
| 52 | 15.097854 | -1.217907 | 0.941430 | 13.951279 |
| 53 | 15.611879 | -0.736232 | 0.952530 | 14.910596 |
| 54 | 15.996405 | -0.972884 | 0.895670 | 15.125022 |
| 55 | 16.302277 | -1.131063 | 0.781182 | 15.418711 |
| 56 | 16.364668 | -0.842435 | 0.871069 | 15.630849 |
| 57 | 16.569589 | -1.092542 | 0.857924 | 15.632271 |
| 58 | 17.460781 | -1.610075 | 0.866356 | 16.065883 |
| 59 | 17.811681 | -1.228957 | 0.862164 | 16.752118 |
| 60 | 17.921379 | -1.121516 | 0.669474 | 17.170553 |
| 61 | 18.255495 | -1.268077 | 0.810010 | 17.228339 |
| 62 | 18.992863 | -1.268942 | 0.895417 | 17.856631 |
| 63 | 20.084879 | -1.242416 | 0.793327 | 19.099238 |
| 64 | 20.517597 | -1.178283 | 0.739566 | 19.646179 |
| 65 | 21.272537 | -1.614414 | 0.793937 | 19.990795 |
| 66 | 21.918603 | -1.389870 | 0.752233 | 20.873098 |
| 67 | 22.117551 | -2.144796 | 0.651064 | 20.721152 |
| 68 | 22.288183 | -1.639108 | 0.584762 | 21.329695 |
| 69 | 22.924798 | -1.382593 | 0.674656 | 21.992023 |
| 70 | 22.936127 | -1.638657 | 0.642811 | 21.882780 |
| 71 | 23.466298 | -1.437454 | 0.687989 | 22.477345 |
| 72 | 24.339256 | -1.183630 | 0.632413 | 23.590713 |
| 73 | 24.342778 | -1.124521 | 0.654271 | 23.607037 |
| 74 | 24.806719 | -1.557913 | 0.661101 | 23.776782 |
| 75 | 26.085189 | -2.358711 | 0.457276 | 25.006608 |
| 76 | 26.175728 | -1.675861 | 0.552438 | 25.249918 |
| 77 | 29.073302 | -2.878924 | 0.402704 | 27.913947 |
| 78 | 29.913324 | -2.572207 | 0.392577 | 28.903535 |
| 79 | 30.167898 | -1.463276 | 0.529713 | 29.392783 |
| 80 | 34.016977 | -2.039956 | 0.359637 | 33.283334 |
| 81 | 34.208779 | -2.327956 | 0.335690 | 33.427308 |
| 82 | 35.228838 | -1.610798 | 0.371460 | 34.630492 |
| 83 | 35.252545 | -2.540185 | 0.336544 | 34.397662 |
| 84 | 36.628322 | -2.237304 | 0.365163 | 35.811340 |
| 85 | 37.513616 | -2.045831 | 0.339083 | 36.819910 |
| 86 | 38.369312 | -2.225694 | 0.269353 | 37.769816 |
| 87 | 39.546766 | -2.424753 | 0.204225 | 39.051570 |
| 88 | 39.831759 | -2.197688 | 0.290026 | 39.194374 |
| 89 | 41.936649 | -1.938868 | 0.260216 | 41.432124 |
| 90 | 42.406050 | -2.501809 | 0.191273 | 41.927521 |
| 91 | 42.484379 | -2.032950 | 0.245366 | 41.985561 |
| 92 | 43.271167 | -1.805571 | 0.190440 | 42.927315 |
| 93 | 43.928691 | -2.065963 | 0.233866 | 43.445532 |
| 94 | 45.428728 | -2.466986 | 0.181960 | 44.979835 |
| 95 | 46.075909 | -2.625190 | 0.154396 | 45.670592 |
| 96 | 46.546064 | -2.205967 | 0.171792 | 46.167097 |
| 97 | 47.930468 | -2.088597 | 0.179599 | 47.555358 |
| 98 | 48.140891 | -2.207021 | 0.175559 | 47.753429 |
| 99 | 50.268427 | -3.308008 | 0.154233 | 49.758222 |
| 100 | 50.506271 | -2.506999 | 0.160852 | 50.103016 |
| 101 | 51.457992 | -2.480978 | 0.159052 | 51.063387 |
| 102 | 52.589605 | -2.548914 | 0.140064 | 52.232594 |
| 103 | 54.268331 | -2.599347 | 0.131783 | 53.925781 |
| 104 | 55.120971 | -2.519910 | 0.135703 | 54.779012 |
| 105 | 55.695637 | -2.661726 | 0.136543 | 55.332197 |
| 106 | 56.271576 | -3.148188 | 0.119569 | 55.895149 |
| 107 | 58.154827 | -2.091745 | 0.188197 | 57.761167 |
| 108 | 58.521455 | -2.537957 | 0.131667 | 58.187291 |
| 109 | 59.365339 | -3.021233 | 0.128187 | 58.978055 |
| 110 | 59.531376 | -2.283262 | 0.147154 | 59.195384 |
| 111 | 59.888840 | -2.693282 | 0.124220 | 59.554280 |
| 112 | 61.347192 | -3.315368 | 0.134007 | 60.902911 |
| 113 | 63.277515 | -2.981456 | 0.107478 | 62.957074 |
| 114 | 64.923681 | -2.790294 | 0.101418 | 64.640695 |
| 115 | 65.335307 | -2.598921 | 0.114285 | 65.038288 |
| 116 | 66.670686 | -3.114246 | 0.132232 | 66.258884 |
| 117 | 67.357961 | -3.299601 | 0.090777 | 67.058433 |
| 118 | 70.851787 | -3.098266 | 0.093536 | 70.561987 |
| 119 | 71.813130 | -3.519053 | 0.102409 | 71.452747 |
| 120 | 74.495018 | -2.999586 | 0.083057 | 74.245883 |
| 121 | 75.306430 | -3.727619 | 0.084605 | 74.991055 |
| 122 | 77.110415 | -3.179546 | 0.092364 | 76.816740 |
| 123 | 80.006557 | -3.520335 | 0.064210 | 79.780515 |
| 124 | 86.804517 | -2.800899 | 0.062297 | 86.630030 |
| 125 | 89.782692 | -2.579706 | 0.067601 | 89.608301 |
| 126 | 98.210452 | -3.381330 | 0.053847 | 98.028378 |
| 127 | 101.534801 | -3.311640 | 0.243821 | 100.727354 |
| 128 | 102.600880 | -3.128071 | 0.146147 | 102.143722 |
| 129 | 103.738462 | -3.357857 | 0.179729 | 103.134959 |
| 130 | 108.316081 | -3.041024 | 0.076156 | 108.084487 |
| 131 | 111.292945 | -3.201220 | 0.071965 | 111.062570 |
| 132 | 133.691296 | -1.972200 | 0.144649 | 133.406020 |
| 133 | 145.102611 | -0.692987 | 0.146879 | 145.000825 |
| 134 | 151.229870 | -1.006433 | 0.165523 | 151.063283 |
| 135 | 154.285882 | -1.029977 | 0.186058 | 154.094246 |
| 136 | 285.625457 | -3.665848 | 0.340515 | 284.377182 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -10.990171
G0W0 LUMO energy (eV): 0.679219
G0W0 HOMO-LUMO gap (eV): 11.669390
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.7430103308
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.7430103308
Tr@RPA@G0W0 total energy = -191.5332477792
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.169949 | 4.624559 |
| 2 | 0.252020 | 6.857814 |
| 3 | 0.278109 | 7.567720 |
| 4 | 0.288477 | 7.849847 |
| 5 | 0.291237 | 7.924975 |
| 6 | 0.297538 | 8.096417 |
| 7 | 0.306080 | 8.328869 |
| 8 | 0.308496 | 8.394594 |
| 9 | 0.321151 | 8.738967 |
| 10 | 0.325402 | 8.854650 |
| 11 | 0.326680 | 8.889412 |
| 12 | 0.328961 | 8.951476 |
| 13 | 0.337351 | 9.179778 |
| 14 | 0.342722 | 9.325947 |
| 15 | 0.347183 | 9.447321 |
| 16 | 0.349071 | 9.498697 |
| 17 | 0.354598 | 9.649111 |
| 18 | 0.356426 | 9.698837 |
| 19 | 0.359192 | 9.774105 |
| 20 | 0.360081 | 9.798297 |
| 21 | 0.360390 | 9.806713 |
| 22 | 0.374156 | 10.181297 |
| 23 | 0.379358 | 10.322851 |
| 24 | 0.384069 | 10.451047 |
| 25 | 0.389436 | 10.597086 |
| 26 | 0.389761 | 10.605948 |
| 27 | 0.396958 | 10.801789 |
| 28 | 0.398884 | 10.854186 |
| 29 | 0.402295 | 10.947000 |
| 30 | 0.405066 | 11.022417 |
| 31 | 0.406667 | 11.065974 |
| 32 | 0.406762 | 11.068553 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 4.624559 eV
--------------------------------
14 -> 19 = 0.631112
14 -> 21 = -0.179563
2020-06-10 10:18:44 +02:00
14 -> 25 = -0.216059
2020-06-08 20:54:51 +02:00
14 -> 32 = -0.093693
2020-06-10 10:18:44 +02:00
14 -> 36 = -0.086854
2020-06-08 20:54:51 +02:00
--------------------------------
Excitation n. 2: 6.857814 eV
--------------------------------
2020-06-10 10:18:44 +02:00
15 -> 19 = -0.685054
2020-06-08 20:54:51 +02:00
15 -> 25 = 0.107407
2020-06-10 10:18:44 +02:00
15 <- 19 = 0.070896
2020-06-08 20:54:51 +02:00
--------------------------------
Excitation n. 3: 7.567720 eV
--------------------------------
14 -> 16 = 0.456004
14 -> 17 = -0.323978
14 -> 18 = -0.316198
2020-06-10 10:18:44 +02:00
14 -> 20 = 0.119069
2020-06-08 20:54:51 +02:00
14 -> 29 = -0.208814
2020-06-10 10:18:44 +02:00
15 -> 19 = 0.101803
2020-06-08 20:54:51 +02:00
--------------------------------
Excitation n. 4: 7.849847 eV
--------------------------------
2020-06-10 10:18:44 +02:00
12 -> 19 = -0.157373
2020-06-08 20:54:51 +02:00
14 -> 19 = -0.239233
14 -> 21 = -0.464500
14 -> 24 = 0.214591
2020-06-10 10:18:44 +02:00
14 -> 25 = -0.091502
2020-06-08 20:54:51 +02:00
14 -> 32 = -0.329973
2020-06-10 10:18:44 +02:00
14 -> 36 = -0.085591
15 -> 16 = 0.131004
2020-06-08 20:54:51 +02:00
--------------------------------
Excitation n. 5: 7.924975 eV
--------------------------------
2020-06-10 10:18:44 +02:00
14 -> 21 = -0.091099
2020-06-08 20:54:51 +02:00
15 -> 16 = -0.646546
2020-06-10 10:18:44 +02:00
15 -> 22 = -0.093505
2020-06-08 20:54:51 +02:00
15 -> 26 = 0.136177
15 -> 27 = -0.089735
15 -> 29 = 0.113679
--------------------------------
Excitation n. 6: 8.096417 eV
--------------------------------
2020-06-10 10:18:44 +02:00
14 -> 16 = 0.268310
14 -> 17 = 0.529118
14 -> 18 = -0.223614
2020-06-08 20:54:51 +02:00
14 -> 20 = -0.175390
14 -> 23 = 0.124568
2020-06-10 10:18:44 +02:00
14 -> 26 = -0.088034
14 -> 27 = 0.096630
14 -> 28 = -0.150881
2020-06-08 20:54:51 +02:00
--------------------------------
Excitation n. 7: 8.328869 eV
--------------------------------
14 -> 16 = 0.401325
14 -> 18 = 0.437394
2020-06-10 10:18:44 +02:00
14 -> 20 = -0.122054
14 -> 22 = 0.291688
2020-06-08 20:54:51 +02:00
14 -> 26 = -0.112162
14 -> 28 = 0.074938
14 -> 29 = 0.078444
--------------------------------
Excitation n. 8: 8.394594 eV
--------------------------------
15 -> 17 = -0.641900
15 -> 18 = 0.119439
15 -> 27 = -0.117099
15 -> 28 = 0.182421
15 -> 30 = 0.078989
--------------------------------
Excitation n. 9: 8.738967 eV
--------------------------------
12 -> 19 = -0.341294
2020-06-10 10:18:44 +02:00
12 -> 25 = 0.090831
14 -> 21 = 0.428821
14 -> 24 = 0.213878
2020-06-08 20:54:51 +02:00
14 -> 25 = -0.317114
2020-06-10 10:18:44 +02:00
14 -> 32 = -0.167213
2020-06-08 20:54:51 +02:00
--------------------------------
Excitation n. 10: 8.854650 eV
--------------------------------
2020-06-10 10:18:44 +02:00
12 -> 19 = 0.077911
15 -> 16 = 0.071034
15 -> 17 = 0.127894
15 -> 18 = 0.630077
2020-06-08 20:54:51 +02:00
15 -> 23 = -0.166059
2020-06-10 10:18:44 +02:00
15 -> 26 = -0.075600
15 -> 29 = 0.148730
15 -> 31 = -0.085946
2020-06-08 20:54:51 +02:00
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.669390 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 4.624559 4.275254 -0.349305 1.030400
2 6.857814 6.699787 -0.158026 1.023002
3 7.567720 7.529479 -0.038241 1.004384
4 7.849847 7.706501 -0.143346 1.012393
5 7.924975 7.888651 -0.036324 1.004766
6 8.096417 8.074993 -0.021424 1.002088
7 8.328869 8.308261 -0.020608 1.000149
8 8.394594 8.362184 -0.032409 1.003944
9 8.738967 8.624186 -0.114781 1.011868
10 8.854650 8.830873 -0.023776 1.002858
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
2020-06-10 10:18:44 +02:00
| 1 | 0.145814 | 3.967814 |
| 2 | 0.148198 | 4.032674 |
| 3 | 0.236353 | 6.431501 |
| 4 | 0.270715 | 7.366536 |
| 5 | 0.275305 | 7.491427 |
| 6 | 0.285098 | 7.757923 |
| 7 | 0.292300 | 7.953881 |
| 8 | 0.302624 | 8.234814 |
| 9 | 0.306002 | 8.326737 |
| 10 | 0.308089 | 8.383532 |
| 11 | 0.308419 | 8.392519 |
| 12 | 0.319765 | 8.701258 |
| 13 | 0.322353 | 8.771662 |
| 14 | 0.325887 | 8.867842 |
| 15 | 0.333666 | 9.079512 |
| 16 | 0.334970 | 9.114993 |
| 17 | 0.335749 | 9.136194 |
| 18 | 0.353394 | 9.616339 |
| 19 | 0.356040 | 9.688331 |
| 20 | 0.356855 | 9.710529 |
| 21 | 0.359450 | 9.781125 |
| 22 | 0.361534 | 9.837828 |
| 23 | 0.363468 | 9.890458 |
| 24 | 0.371402 | 10.106370 |
| 25 | 0.371753 | 10.115918 |
| 26 | 0.377935 | 10.284126 |
| 27 | 0.383264 | 10.429154 |
| 28 | 0.390320 | 10.621148 |
| 29 | 0.390909 | 10.637172 |
| 30 | 0.393692 | 10.712903 |
| 31 | 0.397182 | 10.807886 |
| 32 | 0.398155 | 10.834340 |
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-------------------------------------------------------------
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Excitation n. 1: 3.967814 eV
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13 -> 32 = 0.079443
15 -> 19 = 0.660020
15 -> 25 = -0.169582
15 -> 32 = 0.157154
15 <- 19 = 0.094499
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Excitation n. 2: 4.032674 eV
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--------------------------------
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14 -> 19 = 0.616838
14 -> 21 = -0.190287
14 -> 25 = -0.225425
14 -> 32 = -0.110541
14 -> 36 = -0.105705
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--------------------------------
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Excitation n. 3: 6.431501 eV
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--------------------------------
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13 -> 19 = -0.536442
13 -> 21 = 0.170295
13 -> 25 = 0.219180
13 -> 32 = 0.117456
13 -> 36 = 0.113880
15 -> 21 = -0.162904
15 -> 24 = 0.095869
15 -> 25 = -0.074656
15 -> 32 = -0.223275
15 -> 36 = -0.089906
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Excitation n. 4: 7.366536 eV
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14 -> 16 = 0.413271
14 -> 17 = -0.367472
14 -> 18 = -0.292136
14 -> 20 = 0.134067
14 -> 28 = 0.091918
14 -> 29 = -0.249577
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Excitation n. 5: 7.491427 eV
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11 -> 19 = 0.123050
12 -> 19 = -0.261632
14 -> 19 = -0.249645
14 -> 21 = -0.393648
14 -> 24 = 0.204693
14 -> 25 = -0.082439
14 -> 32 = -0.346941
14 -> 36 = -0.096666
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Excitation n. 6: 7.757923 eV
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15 -> 16 = 0.638082
15 -> 18 = -0.082039
15 -> 22 = 0.103380
15 -> 26 = -0.169026
15 -> 27 = 0.101574
15 -> 29 = -0.130855
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Excitation n. 7: 7.953881 eV
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14 -> 16 = -0.267721
14 -> 17 = -0.452823
14 -> 18 = 0.302563
14 -> 20 = 0.150689
14 -> 22 = 0.114598
14 -> 23 = -0.153628
14 -> 26 = 0.083297
14 -> 27 = -0.116760
14 -> 28 = 0.171279
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Excitation n. 8: 8.234814 eV
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--------------------------------
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14 -> 16 = -0.426219
14 -> 18 = -0.365377
14 -> 20 = 0.143461
14 -> 22 = -0.324650
14 -> 26 = 0.125540
14 -> 33 = 0.073092
14 -> 34 = -0.075272
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Excitation n. 9: 8.326737 eV
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--------------------------------
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12 -> 19 = -0.180489
14 -> 21 = 0.090332
15 -> 17 = -0.601672
15 -> 18 = 0.121544
15 -> 27 = -0.115883
15 -> 28 = 0.186309
15 -> 30 = 0.081841
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--------------------------------
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Excitation n. 10: 8.383532 eV
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13 -> 19 = 0.207395
13 -> 21 = -0.102395
13 -> 25 = -0.103937
15 -> 21 = -0.585209
15 -> 25 = -0.139042
15 -> 32 = -0.238477
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---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.669390 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
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1 3.967814 3.541266 -0.426549 1.030974
2 4.032674 3.611447 -0.421228 1.031834
3 6.431501 5.821412 -0.610090 1.040518
4 7.366536 7.305118 -0.061418 1.005262
5 7.491427 7.269771 -0.221656 1.017114
6 7.757923 7.711498 -0.046424 1.005434
7 7.953881 7.901598 -0.052283 1.004814
8 8.234814 8.198135 -0.036679 1.000991
9 8.326737 8.266834 -0.059903 1.005794
10 8.383532 8.278461 -0.105071 1.009597
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---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.5997472847
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Tr@BSE@G0W0 correlation energy (triplet) = -0.1356132521
Tr@BSE@G0W0 correlation energy = -0.7353605369
Tr@BSE@G0W0 total energy = -191.5255979853
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-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 7339.950 seconds
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Total CPU time for QuAcK = 7537.138 seconds
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