mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 07:35:48 +01:00
1619 lines
53 KiB
Plaintext
1619 lines
53 KiB
Plaintext
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BORON
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S 10
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P 4
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NITROGEN
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S 10
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P 4
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H 1
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OXYGEN
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S 10
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FLUORINE
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|
|
1 1.4580000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5887000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2324000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 19.8760000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 44.8800000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 101.3390000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 228.8240000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 241.9000000 0.0010020
|
||
|
|
2 57.1700000 0.0080540
|
||
|
|
3 18.1300000 0.0380480
|
||
|
|
4 6.6240000 0.1237790
|
||
|
|
P 1
|
||
|
|
1 2.6220000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.0570000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4176000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1574000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 17.3060000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 43.6630000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 110.1620000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 277.9380000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 7.7600000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.0320000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1850000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4630000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 21.7310000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 60.9550000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 170.8900000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 5.3980000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.0780000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8000000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 22.3370000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 82.2900000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.3380000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5130000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 49.7270000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.9950000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 10
|
||
|
|
1 262700.0000000 0.0000260
|
||
|
|
2 39350.0000000 0.0002000
|
||
|
|
3 8955.0000000 0.0010500
|
||
|
|
4 2538.0000000 0.0044000
|
||
|
|
5 829.9000000 0.0156490
|
||
|
|
6 301.5000000 0.0477580
|
||
|
|
7 119.0000000 0.1229430
|
||
|
|
8 50.0000000 0.2524830
|
||
|
|
9 21.9800000 0.3663140
|
||
|
|
10 9.8910000 0.2796170
|
||
|
|
S 10
|
||
|
|
1 262700.0000000 -0.0000060
|
||
|
|
2 39350.0000000 -0.0000470
|
||
|
|
3 8955.0000000 -0.0002470
|
||
|
|
4 2538.0000000 -0.0010380
|
||
|
|
5 829.9000000 -0.0037110
|
||
|
|
6 301.5000000 -0.0115930
|
||
|
|
7 119.0000000 -0.0310860
|
||
|
|
8 50.0000000 -0.0709720
|
||
|
|
9 21.9800000 -0.1272660
|
||
|
|
10 9.8910000 -0.1512310
|
||
|
|
S 1
|
||
|
|
1 4.3270000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8040000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7288000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2867000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 24.3130000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 54.6800000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 122.9750000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 276.5710000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 299.1000000 0.0010380
|
||
|
|
2 70.7300000 0.0083750
|
||
|
|
3 22.4800000 0.0396930
|
||
|
|
4 8.2460000 0.1280560
|
||
|
|
P 1
|
||
|
|
1 3.2690000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.3150000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5158000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1918000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 21.3090000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 53.7200000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 135.4280000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 341.4140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 9.8370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.8440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.5020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5870000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 27.0440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 75.7500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 212.1760000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.0900000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.7380000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0570000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 28.0290000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 102.5860000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.4600000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.8800000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 38.7940000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 3.7760000 1.0000000
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 15
|
||
|
|
1 1224000.0000000 0.00000500
|
||
|
|
2 183200.0000000 0.00003700
|
||
|
|
3 41700.0000000 0.00019600
|
||
|
|
4 11810.0000000 0.00082700
|
||
|
|
5 3853.0000000 0.00300300
|
||
|
|
6 1391.0000000 0.00970300
|
||
|
|
7 542.5000000 0.02823400
|
||
|
|
8 224.9000000 0.07320600
|
||
|
|
9 97.9300000 0.16289700
|
||
|
|
10 44.3100000 0.28870800
|
||
|
|
11 20.6500000 0.34682900
|
||
|
|
12 9.7290000 0.20686500
|
||
|
|
13 4.2280000 0.03280100
|
||
|
|
14 1.9690000 -0.00064800
|
||
|
|
15 0.8890000 0.00145900
|
||
|
|
S 15
|
||
|
|
1 1224000.0000000 -0.00000100
|
||
|
|
2 183200.0000000 -0.00000900
|
||
|
|
3 41700.0000000 -0.00004800
|
||
|
|
4 11810.0000000 -0.00020200
|
||
|
|
5 3853.0000000 -0.00073600
|
||
|
|
6 1391.0000000 -0.00238700
|
||
|
|
7 542.5000000 -0.00705000
|
||
|
|
8 224.9000000 -0.01878600
|
||
|
|
9 97.9300000 -0.04461500
|
||
|
|
10 44.3100000 -0.08977400
|
||
|
|
11 20.6500000 -0.14294000
|
||
|
|
12 9.7290000 -0.12431500
|
||
|
|
13 4.2280000 0.09996500
|
||
|
|
14 1.9690000 0.41708000
|
||
|
|
15 0.8890000 0.47512300
|
||
|
|
S 14
|
||
|
|
1 183200.0000000 0.00000100
|
||
|
|
2 41700.0000000 0.00000700
|
||
|
|
3 11810.0000000 0.00003000
|
||
|
|
4 3853.0000000 0.00011100
|
||
|
|
5 1391.0000000 0.00035900
|
||
|
|
6 542.5000000 0.00106300
|
||
|
|
7 224.9000000 0.00282700
|
||
|
|
8 97.9300000 0.00676700
|
||
|
|
9 44.3100000 0.01364800
|
||
|
|
10 20.6500000 0.02228100
|
||
|
|
11 9.7290000 0.01960100
|
||
|
|
12 4.2280000 -0.01677100
|
||
|
|
13 1.9690000 -0.07737300
|
||
|
|
14 0.8890000 -0.11350100
|
||
|
|
S 1
|
||
|
|
1 0.3964000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0699300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0328900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0161200 1.0000000
|
||
|
|
S 1
|
||
|
|
1 157.4890000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 27.9270000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.9520000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.8780000 1.0000000
|
||
|
|
P 8
|
||
|
|
1 413.4000000 0.00090800
|
||
|
|
2 97.9800000 0.00741800
|
||
|
|
3 31.3700000 0.03574600
|
||
|
|
4 11.6200000 0.11852000
|
||
|
|
5 4.6710000 0.26140300
|
||
|
|
6 1.9180000 0.37839500
|
||
|
|
7 0.7775000 0.33463200
|
||
|
|
8 0.3013000 0.12684400
|
||
|
|
P 8
|
||
|
|
1 413.4000000 -0.00009000
|
||
|
|
2 97.9800000 -0.00073900
|
||
|
|
3 31.3700000 -0.00357300
|
||
|
|
4 11.6200000 -0.01201400
|
||
|
|
5 4.6710000 -0.02671800
|
||
|
|
6 1.9180000 -0.03927500
|
||
|
|
7 0.7775000 -0.03760800
|
||
|
|
8 0.3013000 -0.04332300
|
||
|
|
P 1
|
||
|
|
1 0.2275000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0752700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0312600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0134200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 9.8690000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.4140000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.9740000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8830000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2734000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1538000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0865000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0487000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 14.4010000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.1840000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.6560000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1400000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4000000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1912000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1036000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 10.5240000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.4050000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.8440000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4250000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1722000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 7.3260000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.7270000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.2000000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 5.1330000 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 16
|
||
|
|
1 2968000.0000000 0.197177E-05
|
||
|
|
2 444300.0000000 0.153362E-04
|
||
|
|
3 101100.0000000 0.806852E-04
|
||
|
|
4 28640.0000000 0.340771E-03
|
||
|
|
5 9343.0000000 0.124194E-02
|
||
|
|
6 3373.0000000 0.404124E-02
|
||
|
|
7 1316.0000000 0.119797E-01
|
||
|
|
8 545.8000000 0.324253E-01
|
||
|
|
9 238.1000000 0.789332E-01
|
||
|
|
10 108.2000000 0.166575E+00
|
||
|
|
11 50.8000000 0.282871E+00
|
||
|
|
12 24.4800000 0.331890E+00
|
||
|
|
13 11.9300000 0.203287E+00
|
||
|
|
14 5.5430000 0.382897E-01
|
||
|
|
15 2.6750000 0.308916E-03
|
||
|
|
16 1.2630000 0.138907E-02
|
||
|
|
S 16
|
||
|
|
1 2968000.0000000 -0.498160E-06
|
||
|
|
2 444300.0000000 -0.387563E-05
|
||
|
|
3 101100.0000000 -0.203854E-04
|
||
|
|
4 28640.0000000 -0.861659E-04
|
||
|
|
5 9343.0000000 -0.314176E-03
|
||
|
|
6 3373.0000000 -0.102577E-02
|
||
|
|
7 1316.0000000 -0.305816E-02
|
||
|
|
8 545.8000000 -0.841063E-02
|
||
|
|
9 238.1000000 -0.211202E-01
|
||
|
|
10 108.2000000 -0.476882E-01
|
||
|
|
11 50.8000000 -0.924119E-01
|
||
|
|
12 24.4800000 -0.142548E+00
|
||
|
|
13 11.9300000 -0.126168E+00
|
||
|
|
14 5.5430000 0.715282E-01
|
||
|
|
15 2.6750000 0.383039E+00
|
||
|
|
16 1.2630000 0.490133E+00
|
||
|
|
S 16
|
||
|
|
1 2968000.0000000 0.960175E-07
|
||
|
|
2 444300.0000000 0.746164E-06
|
||
|
|
3 101100.0000000 0.393119E-05
|
||
|
|
4 28640.0000000 0.165812E-04
|
||
|
|
5 9343.0000000 0.606257E-04
|
||
|
|
6 3373.0000000 0.197322E-03
|
||
|
|
7 1316.0000000 0.590881E-03
|
||
|
|
8 545.8000000 0.161904E-02
|
||
|
|
9 238.1000000 0.409756E-02
|
||
|
|
10 108.2000000 0.922989E-02
|
||
|
|
11 50.8000000 0.182168E-01
|
||
|
|
12 24.4800000 0.282884E-01
|
||
|
|
13 11.9300000 0.265059E-01
|
||
|
|
14 5.5430000 -0.172053E-01
|
||
|
|
15 2.6750000 -0.885917E-01
|
||
|
|
16 1.2630000 -0.163871E+00
|
||
|
|
S 1
|
||
|
|
1 0.5883000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1496000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0670000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0295200 1.0000000
|
||
|
|
S 1
|
||
|
|
1 14.3960000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 8.1290000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.5900000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.5920000 1.0000000
|
||
|
|
P 10
|
||
|
|
1 1441.0000000 0.152407E-03
|
||
|
|
2 341.4000000 0.132764E-02
|
||
|
|
3 110.7000000 0.721937E-02
|
||
|
|
4 41.9700000 0.285205E-01
|
||
|
|
5 17.4900000 0.865346E-01
|
||
|
|
6 7.7530000 0.194950E+00
|
||
|
|
7 3.5340000 0.312051E+00
|
||
|
|
8 1.6140000 0.348476E+00
|
||
|
|
9 0.7299000 0.218886E+00
|
||
|
|
10 0.3029000 0.435579E-01
|
||
|
|
P 10
|
||
|
|
1 1441.0000000 -0.241031E-04
|
||
|
|
2 341.4000000 -0.210809E-03
|
||
|
|
3 110.7000000 -0.114530E-02
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SULFUR
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ARGON
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||
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||
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||
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||
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||
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||
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||
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||
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S 17
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|
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||
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||
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||
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||
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||
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|
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||
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|
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||
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|
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||
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|
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||
|
|
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||
|
|
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||
|
|
15 31.5244000 -0.11620650
|
||
|
|
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|
||
|
|
17 8.4599200 0.42483472
|
||
|
|
S 17
|
||
|
|
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|
||
|
|
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|
||
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|
3 975014.0000000 0.00000172
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||
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|
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||
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|
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||
|
|
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||
|
|
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||
|
|
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||
|
|
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|
||
|
|
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|
||
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|
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|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
16 16.0308000 -0.04437618
|
||
|
|
17 8.4599200 -0.21875449
|
||
|
|
S 1
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||
|
|
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|
||
|
|
S 1
|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
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||
|
|
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|
||
|
|
S 1
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||
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|
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||
|
|
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||
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|
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||
|
|
S 1
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||
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|
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||
|
|
S 1
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||
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|
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|
||
|
|
S 1
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||
|
|
1 0.0182900 1.0000000
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||
|
|
P 10
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||
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|
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||
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|
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||
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|
3 3235.4700000 0.00021218
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||
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|
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||
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|
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||
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|
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||
|
|
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||
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|
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|
||
|
|
9 18.7090000 0.25592562
|
||
|
|
10 9.5004100 0.33998132
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||
|
|
P 10
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||
|
|
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||
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|
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||
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|
3 3235.4700000 -0.00006908
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||
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||
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||
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||
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|
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||
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||
|
|
9 18.7090000 -0.09128611
|
||
|
|
10 9.5004100 -0.12842086
|
||
|
|
P 1
|
||
|
|
1 4.9055700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.5267000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.2713900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6260100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3009900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1176900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0511600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0214200 1.0000000
|
||
|
|
D 4
|
||
|
|
1 39.5628000 0.00344600
|
||
|
|
2 11.4373000 0.02136000
|
||
|
|
3 3.9674300 0.07544800
|
||
|
|
4 1.5247800 0.17152800
|
||
|
|
D 1
|
||
|
|
1 0.5904700 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2191400 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0795700 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0283400 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0860000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2580000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7741000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1012000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3023000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.2534000 1.0000000
|
||
|
|
|
||
|
|
|