BSEdyn/Data/N2_aVTZ_full.out

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2020-06-10 22:46:47 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
------------------
Nuclear repulsion energy = 23.5557371815
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
11420.0000000000 0.0005230000
1712.0000000000 0.0040450000
389.3000000000 0.0207750000
110.0000000000 0.0807270000
35.5700000000 0.2330740000
12.5400000000 0.4335010000
4.6440000000 0.3474720000
0.5118000000 -0.0085080000
s-type shell with K = 8
Exponents Contraction
11420.0000000000 -0.0001150000
1712.0000000000 -0.0008950000
389.3000000000 -0.0046240000
110.0000000000 -0.0185280000
35.5700000000 -0.0573390000
12.5400000000 -0.1320760000
4.6440000000 -0.1725100000
0.5118000000 0.5999440000
s-type shell with K = 1
Exponents Contraction
1.2930000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1787000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0576000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
26.6300000000 0.0146700000
5.9480000000 0.0917640000
1.7420000000 0.2986830000
p-type shell with K = 1
Exponents Contraction
0.5550000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1725000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0491000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.6540000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.4690000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.0930000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.3640000000 1.0000000000
------------------
Atom n. 2
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
11420.0000000000 0.0005230000
1712.0000000000 0.0040450000
389.3000000000 0.0207750000
110.0000000000 0.0807270000
35.5700000000 0.2330740000
12.5400000000 0.4335010000
4.6440000000 0.3474720000
0.5118000000 -0.0085080000
s-type shell with K = 8
Exponents Contraction
11420.0000000000 -0.0001150000
1712.0000000000 -0.0008950000
389.3000000000 -0.0046240000
110.0000000000 -0.0185280000
35.5700000000 -0.0573390000
12.5400000000 -0.1320760000
4.6440000000 -0.1725100000
0.5118000000 0.5999440000
s-type shell with K = 1
Exponents Contraction
1.2930000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1787000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0576000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
26.6300000000 0.0146700000
5.9480000000 0.0917640000
1.7420000000 0.2986830000
p-type shell with K = 1
Exponents Contraction
0.5550000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1725000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0491000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.6540000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.4690000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.0930000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.3640000000 1.0000000000
------------------
Number of shells 28
------------------
------------------
Number of basis functions 110
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 7 N 0.000000 0.000000 -0.550390
2 7 N 0.000000 0.000000 0.550390
-----------------------------------------------------------------------
Nuclear repulsion :
23.555735477
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04
1.71200000e+03 4.04500000e-03
3.89300000e+02 2.07750000e-02
1.10000000e+02 8.07270000e-02
3.55700000e+01 2.33074000e-01
1.25400000e+01 4.33501000e-01
4.64400000e+00 3.47472000e-01
5.11800000e-01 -8.50800000e-03
1.14200000e+04 -1.15000000e-04
1.71200000e+03 -8.95000000e-04
3.89300000e+02 -4.62400000e-03
1.10000000e+02 -1.85280000e-02
3.55700000e+01 -5.73390000e-02
1.25400000e+01 -1.32076000e-01
4.64400000e+00 -1.72510000e-01
5.11800000e-01 5.99944000e-01
1.29300000e+00 1.00000000e+00
1.78700000e-01 1.00000000e+00
5.76000000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02
5.94800000e+00 9.17640000e-02
1.74200000e+00 2.98683000e-01
5.55000000e-01 1.00000000e+00
1.72500000e-01 1.00000000e+00
4.91000000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00
3.64000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04
1.71200000e+03 4.04500000e-03
3.89300000e+02 2.07750000e-02
1.10000000e+02 8.07270000e-02
3.55700000e+01 2.33074000e-01
1.25400000e+01 4.33501000e-01
4.64400000e+00 3.47472000e-01
5.11800000e-01 -8.50800000e-03
1.14200000e+04 -1.15000000e-04
1.71200000e+03 -8.95000000e-04
3.89300000e+02 -4.62400000e-03
1.10000000e+02 -1.85280000e-02
3.55700000e+01 -5.73390000e-02
1.25400000e+01 -1.32076000e-01
4.64400000e+00 -1.72510000e-01
5.11800000e-01 5.99944000e-01
1.29300000e+00 1.00000000e+00
1.78700000e-01 1.00000000e+00
5.76000000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02
5.94800000e+00 9.17640000e-02
1.74200000e+00 2.98683000e-01
5.55000000e-01 1.00000000e+00
1.72500000e-01 1.00000000e+00
4.91000000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00
3.64000000e-01 1.00000000e+00
-----------------------------------------------------------------------
2020-06-14 09:55:02 +02:00
406 significant shell pairs computed in 0.168569 seconds
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1
2
3
4
5
8
11
14
17
23
29
35
45
55
56
57
58
59
60
63
66
69
72
78
84
90
100
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Computed ERIs in 17.334513 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 6.591 seconds
2020-06-10 22:46:47 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -70.0472671895 | 1.502921 | 0.000848 |
| 2 | -132.8271402910 | 1.229608 | 0.167258 |
| 3 | -108.4876629063 | 0.143596 | 0.646515 |
| 4 | -108.9861007309 | 0.022406 | 0.684473 |
| 5 | -109.0217206132 | 0.010280 | 0.690036 |
| 6 | -109.0178981593 | 0.003795 | 0.692765 |
| 7 | -108.9897338456 | 0.000634 | 0.693675 |
| 8 | -108.9851382961 | 0.000062 | 0.693746 |
| 9 | -108.9849755036 | 0.000008 | 0.693748 |
| 10 | -108.9849995544 | 0.000001 | 0.693749 |
| 11 | -108.9849977582 | 0.000000 | 0.693749 |
| 12 | -108.9849986565 | 0.000000 | 0.693749 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -194.1277668560
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Kinetic energy = 108.7341153514
Potential energy = -302.8618822074
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-----------------------------------------
Two-electron energy = 61.5870310180
Coulomb energy = 74.6849944022
Exchange energy = -13.0979633842
-----------------------------------------
Electronic energy = -132.5407358380
Nuclear repulsion = 23.5557371815
Hartree-Fock energy = -108.9849986565
-----------------------------------------
HF HOMO energy (eV) = -16.677647
HF LUMO energy (eV) = 2.200228
HF HOMO-LUMO gap (eV) = 18.877875
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
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1 -0.70441585 0.70496233 0.02130615 0.00031984 -0.00724948
2 0.00823022 -0.00814034 -0.61671807 0.64343785 -0.25160444
3 -0.03385036 0.03468288 -0.09034334 0.09495691 -0.03567655
4 0.00927734 -0.07177063 -0.10058321 0.48047594 -0.24534583
5 0.00124032 -0.00485397 0.00213115 0.11592231 -0.03533199
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 -0.00693011 0.00605684 -0.35084187 -0.32954840 0.70810347
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
11 0.00340657 -0.00200384 -0.10988494 -0.14013331 0.28305719
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
14 0.00267165 -0.03849891 -0.03329567 0.04628268 0.13497869
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
17 0.00030469 -0.00109247 0.00710712 0.01515429 0.00168784
18 -0.00144073 0.00165271 0.00702896 0.00214001 -0.00746957
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 -0.00144073 0.00165271 0.00702896 0.00214001 -0.00746957
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.00229653 0.00251703 -0.02360066 -0.00253392 0.01962986
24 -0.00532480 0.00709587 0.00929455 -0.00395065 -0.00656478
2020-06-10 22:46:47 +02:00
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
27 -0.00532480 0.00709587 0.00929455 -0.00395065 -0.00656478
2020-06-10 22:46:47 +02:00
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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29 -0.00411787 0.00707087 -0.00905950 -0.01162561 0.01521819
30 -0.00176941 -0.00086456 -0.00179542 -0.00578325 0.00371277
2020-06-10 22:46:47 +02:00
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00176941 -0.00086456 -0.00179542 -0.00578325 0.00371277
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00044485 -0.00813776 -0.00081727 0.01474696 0.00947977
2020-06-10 22:46:47 +02:00
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
38 -0.00087723 0.00086742 0.00019787 -0.00378082 0.00090950
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
43 -0.00087723 0.00086742 0.00019787 -0.00378082 0.00090950
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 -0.00155722 0.00302582 -0.01511782 -0.00671062 0.01535233
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 -0.00072476 0.00344256 0.00151253 -0.01181102 0.00471699
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
53 -0.00072476 0.00344256 0.00151253 -0.01181102 0.00471699
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
55 -0.00052101 0.00663957 0.01271840 -0.02429441 0.00635061
56 -0.70441585 -0.70496233 0.02130615 -0.00031984 -0.00724948
57 0.00823022 0.00814034 -0.61671807 -0.64343785 -0.25160444
58 -0.03385036 -0.03468288 -0.09034334 -0.09495691 -0.03567655
59 0.00927734 0.07177063 -0.10058321 -0.48047594 -0.24534583
60 0.00124032 0.00485397 0.00213115 -0.11592231 -0.03533199
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00693011 0.00605684 0.35084187 -0.32954840 -0.70810347
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
66 -0.00340657 -0.00200384 0.10988494 -0.14013331 -0.28305719
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
69 -0.00267165 -0.03849891 0.03329567 0.04628268 -0.13497869
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
72 -0.00030469 -0.00109247 -0.00710712 0.01515429 -0.00168784
73 -0.00144073 -0.00165271 0.00702896 -0.00214001 -0.00746957
2020-06-10 22:46:47 +02:00
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
76 -0.00144073 -0.00165271 0.00702896 -0.00214001 -0.00746957
2020-06-10 22:46:47 +02:00
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
78 -0.00229653 -0.00251703 -0.02360066 0.00253392 0.01962986
79 -0.00532480 -0.00709587 0.00929455 0.00395065 -0.00656478
2020-06-10 22:46:47 +02:00
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
82 -0.00532480 -0.00709587 0.00929455 0.00395065 -0.00656478
2020-06-10 22:46:47 +02:00
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
84 -0.00411787 -0.00707087 -0.00905950 0.01162561 0.01521819
85 -0.00176941 0.00086456 -0.00179542 0.00578325 0.00371277
2020-06-10 22:46:47 +02:00
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
88 -0.00176941 0.00086456 -0.00179542 0.00578325 0.00371277
2020-06-10 22:46:47 +02:00
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
90 -0.00044485 0.00813776 -0.00081727 -0.01474696 0.00947977
2020-06-10 22:46:47 +02:00
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
93 0.00087723 0.00086742 -0.00019787 -0.00378082 -0.00090950
2020-06-10 22:46:47 +02:00
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
98 0.00087723 0.00086742 -0.00019787 -0.00378082 -0.00090950
2020-06-10 22:46:47 +02:00
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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100 0.00155722 0.00302582 0.01511782 -0.00671062 -0.01535233
2020-06-10 22:46:47 +02:00
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
103 0.00072476 0.00344256 -0.00151253 -0.01181102 -0.00471699
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104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
108 0.00072476 0.00344256 -0.00151253 -0.01181102 -0.00471699
2020-06-10 22:46:47 +02:00
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
110 0.00052101 0.00663957 -0.01271840 -0.02429441 -0.00635061
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6 7 8 9 10
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1 0.00000000 0.00000000 -0.00238369 -0.00653313 0.00000000
2 0.00000000 0.00000000 -0.09007170 -0.12982043 0.00000000
3 0.00000000 0.00000000 0.07724942 -0.15769038 0.00000000
4 0.00000000 0.00000000 -0.65451279 0.49949610 0.00000000
5 0.00000000 0.00000000 -17.68004666 1.64827281 0.00000000
6 -0.61930328 0.18263373 0.00000000 0.00000000 0.37785285
7 -0.18263373 -0.61930328 0.00000000 0.00000000 0.11172585
8 0.00000000 0.00000000 0.03863764 0.11075022 0.00000000
9 -0.26770487 0.07894668 0.00000000 0.00000000 0.23662968
10 -0.07894668 -0.26770487 0.00000000 0.00000000 0.06996812
11 0.00000000 0.00000000 -0.31182133 0.06434472 0.00000000
12 -0.13421330 0.03957976 0.00000000 0.00000000 0.35029233
13 -0.03957976 -0.13421330 0.00000000 0.00000000 0.10357659
14 0.00000000 0.00000000 -0.14417803 -0.01133787 0.00000000
15 -0.01044521 0.00308031 0.00000000 0.00000000 1.81112094
16 -0.00308031 -0.01044521 0.00000000 0.00000000 0.53552335
17 0.00000000 0.00000000 -4.27818319 -0.65020334 0.00000000
18 0.00000000 0.00000000 0.01367011 -0.02507208 0.00000000
2020-06-10 22:46:47 +02:00
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
20 -0.01919778 0.00566146 0.00000000 0.00000000 -0.00911217
21 0.00000000 0.00000000 0.01367011 -0.02507208 0.00000000
22 -0.00566146 -0.01919778 0.00000000 0.00000000 -0.00269434
23 0.00000000 0.00000000 0.00781094 -0.01531952 0.00000000
24 0.00000000 0.00000000 0.16899344 -0.18715240 0.00000000
2020-06-10 22:46:47 +02:00
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
26 -0.03493910 0.01030361 0.00000000 0.00000000 0.03174904
27 0.00000000 0.00000000 0.16899344 -0.18715240 0.00000000
28 -0.01030361 -0.03493910 0.00000000 0.00000000 0.00938775
29 0.00000000 0.00000000 -0.00846213 -0.29407322 0.00000000
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
70 0.53552335 0.67110183 0.19774463 0.00000000 2.22111812
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
104 0.01047159 0.09353030 0.02755933 0.00000000 0.07664508
2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
21 22 23 24 25
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
106 0.00000000 0.00000000 0.38290865 -0.11294853 0.52598642
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2020-06-10 22:46:47 +02:00
26 27 28 29 30
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
60 0.00000000 0.00000001 -0.00000001 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
61 0.12102377 0.00000000 0.00000000 -0.23539342 -0.06909155
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2020-06-10 22:46:47 +02:00
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
64 0.16357430 0.00000000 0.00000000 -0.26950601 -0.07910412
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
78 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
90 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
101 0.04805498 0.00000000 0.00000000 -0.54094198 -0.15877470
102 -0.07243851 0.00000000 0.00000000 -0.07100621 0.24191661
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105 0.00000000 -0.19899980 -0.00121174 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
110 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
31 32 33 34 35
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
63 0.77682874 0.24672176 0.00000000 0.00000000 0.00000000
2020-06-10 22:46:47 +02:00
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-14 09:55:02 +02:00
66 4.42215184 0.28300625 -0.00000000 0.00000000 0.00000000
2020-06-10 22:46:47 +02:00
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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2020-06-14 09:55:02 +02:00
69 -39.11501711 -0.51584999 0.00000000 0.00000000 0.00000000
2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
76 0.01264819 0.19065175 0.00279467 0.00328104 0.00000000
2020-06-10 22:46:47 +02:00
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
78 0.04705185 0.11630887 0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
82 0.22089408 1.50055704 0.36903626 0.43326036 0.00000000
2020-06-10 22:46:47 +02:00
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
84 0.26058941 2.51775317 0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
88 7.67291878 1.70233142 -0.20977822 -0.24628633 0.00000000
2020-06-10 22:46:47 +02:00
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
90 14.20573240 2.64411563 0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
97 0.00000000 0.00000000 0.00000000 0.00000000 -0.05716984
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
100 0.17764730 -0.06729601 -0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
107 0.00000000 0.00000000 0.00000000 0.00000000 0.48264502
108 2.60938143 -0.03412289 -0.10720302 -0.12585976 0.00000000
2020-06-10 22:46:47 +02:00
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
41 42 43 44 45
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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104 0.64753625 0.00000000 0.49651465 0.14759634 -0.31563983
2020-06-10 22:46:47 +02:00
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
106 0.00000000 0.00000000 0.81836577 0.24327135 -0.75884369
107 -0.07675020 0.00000000 0.33003545 -1.11024051 1.87329598
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2020-06-10 22:46:47 +02:00
46 47 48 49 50
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
81 0.12385617 -0.46129874 0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
61 62 63 64 65
2020-06-14 09:55:02 +02:00
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87 -0.18493263 -0.62595805 0.00000000 0.00000000 0.00000000
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101 -0.21777665 -0.73712816 0.00000000 0.00000000 0.00000000
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104 -0.09739268 -0.32965373 0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
66 67 68 69 70
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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64 0.00000000 -0.77961163 -2.61114217 0.00000000 0.00000000
65 0.00000000 2.61114217 -0.77961163 0.00000000 0.00000000
66 3.18798715 0.00000000 0.00000000 -0.69094662 -1.51579203
67 0.00000000 0.04172415 0.13974610 0.00000000 0.00000000
68 0.00000000 -0.13974610 0.04172415 0.00000000 0.00000000
69 9.52448742 0.00000000 0.00000000 -1.87803041 40.59924808
70 0.00000000 -0.20020952 -0.67055889 0.00000000 0.00000000
71 0.00000000 0.67055889 -0.20020952 0.00000000 0.00000000
72 2.68620305 0.00000000 0.00000000 0.68088152 0.44537285
73 0.34245636 0.00000000 0.00000000 0.41794461 0.34567602
2020-06-10 22:46:47 +02:00
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
75 0.00000000 -0.00601519 -0.02014660 0.00000000 0.00000000
76 0.34245636 0.00000000 0.00000000 0.41794461 0.34567602
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79 4.54198106 0.00000000 0.00000000 2.54757859 3.95381935
2020-06-10 22:46:47 +02:00
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
81 0.00000000 1.12965655 3.78354262 0.00000000 0.00000000
82 4.54198106 0.00000000 0.00000000 2.54757859 3.95381935
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2020-06-10 22:46:47 +02:00
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
87 0.00000000 0.31925125 1.06926369 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
96 0.00000000 -0.04198014 -0.14060347 0.00000000 0.00000000
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101 0.00000000 -0.52190710 -1.74801603 0.00000000 0.00000000
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103 0.46244631 0.00000000 0.00000000 0.46703862 -2.80488974
104 0.00000000 -0.23340395 -0.78173654 0.00000000 0.00000000
2020-06-10 22:46:47 +02:00
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
106 0.00000000 -0.80660025 -2.70153477 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
71 72 73 74 75
2020-06-14 09:55:02 +02:00
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51 -0.22573604 -0.77139738 0.00000000 0.00000000 0.00000000
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54 0.77139738 -0.22573604 0.00000000 0.00000000 0.00000000
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61 -0.85125478 -2.90895377 0.00000000 0.00000000 0.00000000
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
79 3.32382724 0.35650470 -0.68758532 -1.84247415 0.00000000
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
91 92 93 94 95
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
96 97 98 99 100
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
11 4.79146943 -1.34216541 0.00000000 0.00000000 1.65093134
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
35 -2.74285163 -1.05847123 0.00000000 0.00000000 -7.23106399
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
43 -0.21993418 -0.06983634 0.00000000 0.00000000 0.61761068
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
48 1.73829676 0.62622078 0.00000000 0.00000000 2.54351515
2020-06-14 09:55:02 +02:00
49 0.00000000 0.00000000 -0.04868645 -0.16461533 0.00000000
2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
53 1.73829676 0.62622078 0.00000000 0.00000000 2.54351515
2020-06-14 09:55:02 +02:00
54 0.00000000 0.00000000 0.15249534 -0.04510186 0.00000000
2020-06-10 22:46:47 +02:00
55 3.46224243 1.64778416 0.00000000 0.00000000 6.35143829
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2020-06-14 09:55:02 +02:00
58 -5.62558508 -1.83329688 0.00000000 0.00000000 -2.39967952
59 38.50702696 3.84037229 0.00000000 0.00000000 47.08597408
2020-06-10 22:46:47 +02:00
60 5.96057418 0.17122321 0.00000000 0.00000000 -2.70404508
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
66 4.79146943 1.34216541 0.00000000 0.00000000 1.65093134
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
76 -0.89480400 -0.21160772 0.00000000 0.00000000 -0.85295031
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
78 -0.97949274 -0.90670308 0.00000000 0.00000000 1.04998368
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
82 -5.18714470 -1.66037906 0.00000000 0.00000000 -2.48690882
2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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2020-06-14 09:55:02 +02:00
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2020-06-10 22:46:47 +02:00
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---------------------------------------
MO energies
---------------------------------------
1
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51 1.57148850
52 1.70267909
53 1.70267909
54 1.71981439
55 1.71981439
56 1.91740150
57 1.91740150
58 1.93013483
59 2.02299094
60 2.10797540
61 2.15850939
62 2.15850939
63 2.31449512
64 2.31449512
65 2.54719519
66 2.70772252
67 2.86725467
68 2.86725467
69 3.67848609
70 3.96847804
71 4.12270904
72 4.12270904
73 4.35349629
74 4.39827653
75 4.39827653
76 4.53833071
77 4.53833071
78 4.54909132
79 4.54909132
80 4.66272328
81 4.66272328
82 5.04131863
83 5.04131863
84 5.07575604
85 5.07575604
86 5.12529955
87 5.15643353
88 5.15643353
89 5.35807047
90 5.59119363
91 5.59119363
92 5.67314777
93 5.67314777
94 5.74010305
95 5.74010305
96 5.90557041
97 6.68076232
98 6.86512251
99 6.86512251
100 7.37512360
101 9.64076093
102 9.64076093
103 10.52553836
104 11.47401323
105 11.47401323
106 12.33172997
107 12.82443830
108 13.74457742
109 15.42106757
110 36.53373620
2020-06-14 09:55:02 +02:00
Total CPU time for RHF = 2.037 seconds
2020-06-10 22:46:47 +02:00
AO to MO transformation... Please be patient
2020-06-14 09:55:02 +02:00
Total CPU time for AO to MO transformation = 51.442 seconds
2020-06-10 22:46:47 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.694322 | 18.893462 |
| 2 | 0.694322 | 18.893462 |
| 3 | 0.707311 | 19.246903 |
| 4 | 0.707311 | 19.246903 |
| 5 | 0.716626 | 19.500378 |
| 6 | 0.729510 | 19.850965 |
| 7 | 0.729589 | 19.853123 |
| 8 | 0.730852 | 19.887502 |
| 9 | 0.731916 | 19.916451 |
| 10 | 0.731916 | 19.916451 |
| 11 | 0.742522 | 20.205066 |
| 12 | 0.742522 | 20.205066 |
| 13 | 0.749568 | 20.396778 |
| 14 | 0.752465 | 20.475608 |
| 15 | 0.752465 | 20.475608 |
| 16 | 0.760304 | 20.688925 |
| 17 | 0.767558 | 20.886329 |
| 18 | 0.767558 | 20.886329 |
| 19 | 0.771953 | 21.005918 |
| 20 | 0.771953 | 21.005918 |
| 21 | 0.792690 | 21.570181 |
| 22 | 0.818745 | 22.279183 |
| 23 | 0.848443 | 23.087302 |
| 24 | 0.848443 | 23.087302 |
| 25 | 0.856036 | 23.293932 |
| 26 | 0.856036 | 23.293932 |
| 27 | 0.863924 | 23.508558 |
| 28 | 0.873565 | 23.770909 |
| 29 | 0.875541 | 23.824677 |
| 30 | 0.875541 | 23.824677 |
| 31 | 0.881722 | 23.992874 |
| 32 | 0.898977 | 24.462405 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -426.816668 | 13.476019 | 0.822632 | -415.730865 |
| 2 | -426.722044 | 13.587789 | 0.807754 | -415.746452 |
| 3 | -39.992971 | 4.648540 | 0.666868 | -36.893008 |
| 4 | -21.234760 | 1.489150 | 0.908443 | -19.881951 |
| 5 | -17.252588 | 0.963219 | 0.926916 | -16.359764 |
| 6 | -16.677647 | -0.446624 | 0.939236 | -17.097133 |
| 7 | -16.677647 | -0.446624 | 0.939236 | -17.097133 |
| 8 | 2.200228 | -0.099669 | 0.997000 | 2.100858 |
| 9 | 2.503523 | -0.204815 | 0.993417 | 2.300056 |
| 10 | 3.173319 | -0.583197 | 0.977854 | 2.603037 |
| 11 | 3.173319 | -0.583197 | 0.977854 | 2.603037 |
| 12 | 3.175477 | -0.182307 | 0.995155 | 2.994053 |
| 13 | 3.175477 | -0.182307 | 0.995155 | 2.994053 |
| 14 | 4.255549 | -0.155538 | 0.995840 | 4.100658 |
| 15 | 5.601536 | -0.929888 | 0.967551 | 4.701823 |
| 16 | 5.601536 | -0.929888 | 0.967551 | 4.701823 |
| 17 | 6.579592 | -0.203717 | 0.994041 | 6.377089 |
| 18 | 11.127203 | -0.406999 | 0.988801 | 10.724761 |
| 19 | 11.256288 | -0.595748 | 0.984632 | 10.669695 |
| 20 | 11.256288 | -0.595748 | 0.984632 | 10.669695 |
| 21 | 11.762978 | -0.661011 | 0.981591 | 11.114136 |
| 22 | 13.158608 | -0.588834 | 0.984589 | 12.578848 |
| 23 | 14.039207 | -0.791013 | 0.979240 | 13.264615 |
| 24 | 14.039207 | -0.791013 | 0.979240 | 13.264615 |
| 25 | 15.649716 | -0.983868 | 0.969096 | 14.696254 |
| 26 | 15.649716 | -0.983868 | 0.969096 | 14.696254 |
| 27 | 15.843519 | -0.503694 | 0.983820 | 15.347976 |
| 28 | 15.843519 | -0.503694 | 0.983820 | 15.347976 |
| 29 | 16.180629 | -0.736282 | 0.977305 | 15.461057 |
| 30 | 16.180629 | -0.736282 | 0.977305 | 15.461057 |
| 31 | 16.559522 | -0.588396 | 0.980765 | 15.982443 |
| 32 | 22.441711 | -0.583255 | 0.960659 | 21.881402 |
| 33 | 22.475481 | -0.772075 | 0.919807 | 21.765321 |
| 34 | 22.475481 | -0.772075 | 0.919807 | 21.765321 |
| 35 | 22.659633 | -1.609802 | 0.887851 | 21.230369 |
| 36 | 30.918510 | -2.038052 | 0.734428 | 29.421708 |
| 37 | 33.690870 | -1.563747 | 0.676922 | 32.632335 |
| 38 | 36.521450 | -1.804905 | 0.620525 | 35.401461 |
| 39 | 36.521450 | -1.804905 | 0.620525 | 35.401461 |
| 40 | 37.336539 | -1.613878 | 0.658298 | 36.274126 |
| 41 | 37.336539 | -1.613878 | 0.658298 | 36.274126 |
| 42 | 39.253108 | -1.674309 | 0.639834 | 38.181827 |
| 43 | 39.323914 | -1.728149 | 0.509363 | 38.443659 |
| 44 | 39.323914 | -1.728149 | 0.509363 | 38.443659 |
| 45 | 39.389415 | -2.919058 | 0.172161 | 38.886868 |
| 46 | 39.389415 | -2.919058 | 0.172161 | 38.886868 |
| 47 | 39.494857 | -2.066857 | 0.261400 | 38.954582 |
| 48 | 40.812198 | -4.454121 | 0.144338 | 40.169301 |
| 49 | 40.812198 | -4.454121 | 0.144338 | 40.169301 |
| 50 | 42.762380 | -1.832831 | 0.331898 | 42.154068 |
| 51 | 42.762380 | -1.832831 | 0.331898 | 42.154068 |
| 52 | 46.332258 | -2.119127 | 0.163540 | 45.985696 |
| 53 | 46.332258 | -2.119127 | 0.163540 | 45.985696 |
| 54 | 46.798533 | 0.194602 | 0.148184 | 46.827370 |
| 55 | 46.798533 | 0.194602 | 0.148184 | 46.827370 |
| 56 | 52.175152 | -1.222931 | 0.194773 | 51.936958 |
| 57 | 52.175152 | -1.222931 | 0.194773 | 51.936958 |
| 58 | 52.521644 | -1.347246 | 0.305549 | 52.109994 |
| 59 | 55.048387 | -2.111087 | 0.174947 | 54.679059 |
| 60 | 57.360932 | -0.774863 | 0.579991 | 56.911518 |
| 61 | 58.736032 | -2.033595 | 0.284453 | 58.157570 |
| 62 | 58.736032 | -2.033595 | 0.284453 | 58.157570 |
| 63 | 62.980620 | -5.557169 | 0.119453 | 62.316802 |
| 64 | 62.980620 | -5.557169 | 0.119453 | 62.316802 |
| 65 | 69.312712 | -2.124296 | 0.265645 | 68.748402 |
| 66 | 73.680883 | 0.931164 | 0.050072 | 73.727508 |
| 67 | 78.021974 | -0.666053 | 0.104890 | 77.952111 |
| 68 | 78.021974 | -0.666053 | 0.104890 | 77.952111 |
| 69 | 100.096705 | -0.444554 | 0.085262 | 100.058802 |
| 70 | 107.987788 | -2.026192 | 0.101144 | 107.782851 |
| 71 | 112.184627 | -4.314845 | 0.137925 | 111.589502 |
| 72 | 112.184627 | -4.314845 | 0.137925 | 111.589502 |
| 73 | 118.464668 | -5.266230 | 0.132925 | 117.764656 |
| 74 | 119.683200 | -1.202676 | 0.064162 | 119.606034 |
| 75 | 119.683200 | -1.202676 | 0.064162 | 119.606034 |
| 76 | 123.494269 | -0.610458 | 0.251665 | 123.340638 |
| 77 | 123.494269 | -0.610458 | 0.251665 | 123.340638 |
| 78 | 123.787080 | 5.243624 | 0.040222 | 123.997990 |
| 79 | 123.787080 | 5.243624 | 0.040222 | 123.997990 |
| 80 | 126.879163 | 1.939598 | 0.057852 | 126.991372 |
| 81 | 126.879163 | 1.939598 | 0.057852 | 126.991372 |
| 82 | 137.181267 | -2.469998 | 0.567200 | 135.780286 |
| 83 | 137.181267 | -2.469998 | 0.567200 | 135.780286 |
| 84 | 138.118357 | -2.848771 | 0.235945 | 137.446203 |
| 85 | 138.118357 | -2.848771 | 0.235945 | 137.446203 |
| 86 | 139.466505 | -3.747539 | 0.146522 | 138.917409 |
| 87 | 140.313703 | -3.101585 | 0.283440 | 139.434590 |
| 88 | 140.313703 | -3.101585 | 0.283440 | 139.434590 |
| 89 | 145.800524 | -25.279674 | 0.008585 | 145.583486 |
| 90 | 152.144128 | -2.338379 | 0.126024 | 151.849437 |
| 91 | 152.144128 | -2.338379 | 0.126024 | 151.849437 |
| 92 | 154.374214 | -3.934425 | 0.144364 | 153.806224 |
| 93 | 154.374214 | -3.934425 | 0.144364 | 153.806224 |
| 94 | 156.196160 | 2.325498 | 0.111493 | 156.455437 |
| 95 | 156.196160 | 2.325498 | 0.111493 | 156.455437 |
| 96 | 160.698756 | -4.373831 | 0.057707 | 160.446358 |
| 97 | 181.792802 | 10.208681 | 0.015761 | 181.953701 |
| 98 | 186.809499 | -6.590388 | 0.055532 | 186.443518 |
| 99 | 186.809499 | -6.590388 | 0.055532 | 186.443518 |
| 100 | 200.687335 | -2.460275 | 0.045144 | 200.576269 |
| 101 | 262.338467 | -1.446405 | 0.190781 | 262.062521 |
| 102 | 262.338467 | -1.446405 | 0.190781 | 262.062521 |
| 103 | 286.414487 | -0.431897 | 0.276770 | 286.294951 |
| 104 | 312.223803 | -5.040249 | 0.118550 | 311.626283 |
| 105 | 312.223803 | -5.040249 | 0.118550 | 311.626283 |
| 106 | 335.563465 | -2.873760 | 0.553523 | 333.972773 |
| 107 | 348.970741 | -4.660860 | 0.470640 | 346.777155 |
| 108 | 374.009002 | -1.099624 | 0.457246 | 373.506203 |
| 109 | 419.628623 | -1.533202 | 0.383430 | 419.040746 |
| 110 | 994.133598 | -3.647949 | 0.636008 | 991.813473 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -17.097133
G0W0 LUMO energy (eV): 2.100858
G0W0 HOMO-LUMO gap (eV): 19.197991
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.4937853558
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.4937853558
Tr@RPA@G0W0 total energy = -109.4787840123
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.371413 | 10.106657 |
| 2 | 0.382767 | 10.415608 |
| 3 | 0.382767 | 10.415608 |
| 4 | 0.395136 | 10.752204 |
| 5 | 0.395136 | 10.752204 |
| 6 | 0.499625 | 13.595489 |
| 7 | 0.513649 | 13.977102 |
| 8 | 0.513649 | 13.977102 |
| 9 | 0.513722 | 13.979075 |
| 10 | 0.523437 | 14.243450 |
| 11 | 0.523437 | 14.243450 |
| 12 | 0.541584 | 14.737249 |
| 13 | 0.545867 | 14.853810 |
| 14 | 0.545867 | 14.853810 |
| 15 | 0.547935 | 14.910078 |
| 16 | 0.548769 | 14.932770 |
| 17 | 0.548769 | 14.932770 |
| 18 | 0.553800 | 15.069657 |
| 19 | 0.553800 | 15.069657 |
| 20 | 0.557224 | 15.162830 |
| 21 | 0.573244 | 15.598773 |
| 22 | 0.573244 | 15.598773 |
| 23 | 0.575021 | 15.647113 |
| 24 | 0.600313 | 16.335362 |
| 25 | 0.600313 | 16.335362 |
| 26 | 0.602134 | 16.384912 |
| 27 | 0.602134 | 16.384912 |
| 28 | 0.602406 | 16.392304 |
| 29 | 0.614806 | 16.729718 |
| 30 | 0.653629 | 17.786144 |
| 31 | 0.653629 | 17.786144 |
| 32 | 0.654789 | 17.817709 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 10.106657 eV
--------------------------------
6 -> 11 = 0.382459
2020-06-14 09:55:02 +02:00
6 -> 16 = -0.316477
7 -> 10 = -0.382459
2020-06-10 22:46:47 +02:00
7 -> 15 = -0.316477
--------------------------------
Excitation n. 2: 10.415608 eV
--------------------------------
5 -> 10 = -0.558134
2020-06-14 09:55:02 +02:00
5 -> 15 = -0.425825
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 3: 10.415608 eV
--------------------------------
2020-06-14 09:55:02 +02:00
5 -> 11 = 0.558134
2020-06-10 22:46:47 +02:00
5 -> 16 = -0.425825
--------------------------------
Excitation n. 4: 10.752204 eV
--------------------------------
2020-06-14 09:55:02 +02:00
6 -> 10 = 0.168474
6 -> 11 = -0.354109
6 -> 15 = 0.131653
6 -> 16 = 0.276243
7 -> 10 = -0.354109
7 -> 11 = -0.168474
7 -> 15 = -0.276243
7 -> 16 = 0.131653
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 5: 10.752204 eV
--------------------------------
2020-06-14 09:55:02 +02:00
6 -> 10 = -0.354109
6 -> 11 = -0.168474
6 -> 15 = -0.276243
6 -> 16 = 0.131653
7 -> 10 = -0.168474
7 -> 11 = 0.354109
7 -> 15 = -0.131653
7 -> 16 = -0.276243
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 6: 13.595489 eV
--------------------------------
5 -> 9 = -0.677970
2020-06-14 09:55:02 +02:00
5 -> 14 = -0.161774
2020-06-10 22:46:47 +02:00
5 -> 21 = -0.090594
--------------------------------
Excitation n. 7: 13.977102 eV
--------------------------------
2020-06-14 09:55:02 +02:00
5 -> 13 = -0.204654
7 -> 9 = 0.640025
2020-06-10 22:46:47 +02:00
7 -> 14 = 0.184864
2020-06-14 09:55:02 +02:00
7 -> 21 = 0.110256
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 8: 13.977102 eV
--------------------------------
2020-06-14 09:55:02 +02:00
5 -> 12 = -0.204654
2020-06-10 22:46:47 +02:00
6 -> 9 = -0.640025
2020-06-14 09:55:02 +02:00
6 -> 14 = -0.184864
2020-06-10 22:46:47 +02:00
6 -> 21 = -0.110256
--------------------------------
Excitation n. 9: 13.979075 eV
--------------------------------
2020-06-14 09:55:02 +02:00
4 -> 9 = -0.130913
2020-06-10 22:46:47 +02:00
5 -> 8 = 0.625217
2020-06-14 09:55:02 +02:00
5 -> 17 = -0.165571
2020-06-10 22:46:47 +02:00
6 -> 10 = 0.166825
2020-06-14 09:55:02 +02:00
7 -> 11 = 0.166825
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 10: 14.243450 eV
--------------------------------
2020-06-14 09:55:02 +02:00
5 -> 12 = -0.667509
5 -> 23 = 0.092701
6 -> 9 = 0.195623
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 19.197991 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
2020-06-14 09:55:02 +02:00
1 10.106657 9.690921 -0.415735 1.062123
2 10.415608 10.002097 -0.413512 1.131438
3 10.415608 10.002097 -0.413512 1.131438
4 10.752204 10.302926 -0.449279 1.072580
5 10.752204 10.302926 -0.449279 1.072580
6 13.595489 13.566658 -0.028831 0.985833
7 13.977102 13.938146 -0.038956 1.003058
8 13.977102 13.938146 -0.038956 1.003058
9 13.979075 13.883355 -0.095720 0.995193
10 14.243450 14.214695 -0.028756 1.000148
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.294900 | 8.024647 |
| 2 | 0.318178 | 8.658054 |
| 3 | 0.318178 | 8.658054 |
| 4 | 0.332316 | 9.042770 |
| 5 | 0.332316 | 9.042770 |
| 6 | 0.371413 | 10.106657 |
| 7 | 0.440157 | 11.977287 |
| 8 | 0.440157 | 11.977287 |
| 9 | 0.474664 | 12.916274 |
| 10 | 0.502425 | 13.671682 |
| 11 | 0.502425 | 13.671682 |
| 12 | 0.506796 | 13.790628 |
| 13 | 0.521814 | 14.199274 |
| 14 | 0.521814 | 14.199274 |
| 15 | 0.534939 | 14.556428 |
| 16 | 0.540651 | 14.711858 |
| 17 | 0.540651 | 14.711858 |
| 18 | 0.544992 | 14.829997 |
| 19 | 0.544992 | 14.829997 |
| 20 | 0.547935 | 14.910078 |
| 21 | 0.562144 | 15.296730 |
| 22 | 0.569616 | 15.500027 |
| 23 | 0.569616 | 15.500027 |
| 24 | 0.592441 | 16.121137 |
| 25 | 0.594557 | 16.178709 |
| 26 | 0.594557 | 16.178709 |
| 27 | 0.598244 | 16.279060 |
| 28 | 0.598244 | 16.279060 |
| 29 | 0.602406 | 16.392304 |
| 30 | 0.609678 | 16.590177 |
| 31 | 0.647436 | 17.617626 |
| 32 | 0.650368 | 17.697419 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 8.024647 eV
--------------------------------
6 -> 10 = 0.365580
2020-06-14 09:55:02 +02:00
6 -> 15 = 0.335491
6 -> 25 = -0.079281
7 -> 11 = 0.365580
2020-06-10 22:46:47 +02:00
7 -> 16 = -0.335491
2020-06-14 09:55:02 +02:00
7 -> 26 = 0.079281
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 2: 8.658054 eV
--------------------------------
2020-06-14 09:55:02 +02:00
5 -> 10 = -0.534012
2020-06-10 22:46:47 +02:00
5 -> 15 = -0.454463
5 -> 25 = 0.081967
--------------------------------
Excitation n. 3: 8.658054 eV
--------------------------------
2020-06-14 09:55:02 +02:00
5 -> 11 = -0.534012
2020-06-10 22:46:47 +02:00
5 -> 16 = 0.454463
2020-06-14 09:55:02 +02:00
5 -> 26 = -0.081967
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 4: 9.042770 eV
--------------------------------
2020-06-14 09:55:02 +02:00
6 -> 10 = 0.371392
6 -> 15 = 0.325444
7 -> 11 = -0.371392
7 -> 16 = 0.325444
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 5: 9.042770 eV
--------------------------------
2020-06-14 09:55:02 +02:00
6 -> 11 = -0.371392
6 -> 16 = 0.325444
7 -> 10 = -0.371392
7 -> 15 = -0.325444
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 6: 10.106657 eV
--------------------------------
2020-06-14 09:55:02 +02:00
6 -> 11 = -0.382459
2020-06-10 22:46:47 +02:00
6 -> 16 = 0.316477
7 -> 10 = 0.382459
2020-06-14 09:55:02 +02:00
7 -> 15 = 0.316477
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 7: 11.977287 eV
--------------------------------
2020-06-14 09:55:02 +02:00
4 -> 10 = 0.528526
2020-06-10 22:46:47 +02:00
4 -> 15 = 0.455215
4 -> 25 = -0.083779
--------------------------------
Excitation n. 8: 11.977287 eV
--------------------------------
2020-06-14 09:55:02 +02:00
4 -> 11 = 0.528526
2020-06-10 22:46:47 +02:00
4 -> 16 = -0.455215
2020-06-14 09:55:02 +02:00
4 -> 26 = 0.083779
2020-06-10 22:46:47 +02:00
--------------------------------
Excitation n. 9: 12.916274 eV
--------------------------------
2020-06-14 09:55:02 +02:00
4 -> 8 = 0.071908
2020-06-10 22:46:47 +02:00
5 -> 9 = -0.655723
2020-06-14 09:55:02 +02:00
5 -> 14 = -0.150386
2020-06-10 22:46:47 +02:00
5 -> 21 = -0.148272
2020-06-14 09:55:02 +02:00
6 -> 12 = -0.084474
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7 -> 13 = 0.084474
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Excitation n. 10: 13.671682 eV
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5 -> 13 = 0.287615
7 -> 9 = -0.589119
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7 -> 14 = -0.206480
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7 -> 21 = -0.133600
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First-order dynamical correction to static Bethe-Salpeter excitation energies
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BSE neutral excitation must be lower than the GW gap = 19.197991 eV
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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1 8.024647 7.574321 -0.450326 1.139636
2 8.658054 7.872011 -0.786043 1.795585
3 8.658054 7.872011 -0.786043 1.795585
4 9.042770 8.526269 -0.516502 1.144607
5 9.042770 8.526269 -0.516502 1.144607
6 10.106657 9.690921 -0.415735 1.062123
7 11.977287 11.455367 -0.521920 1.070225
8 11.977287 11.455367 -0.521920 1.070225
9 12.916274 12.822894 -0.093380 0.983084
10 13.671682 13.621371 -0.050311 1.003905
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Tr@BSE@G0W0 correlation energy (singlet) = -0.3869875761
Tr@BSE@G0W0 correlation energy (triplet) = -0.0921289071
Tr@BSE@G0W0 correlation energy = -0.4791164832
Tr@BSE@G0W0 total energy = -109.4641151397
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Total CPU time for G0W0 = 579.905 seconds
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Total CPU time for QuAcK = 641.110 seconds
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