mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
1844 lines
62 KiB
Plaintext
1844 lines
62 KiB
Plaintext
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: cc-pCVQZ
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! Description: QZ3P Quadruple Zeta + Polarization + Tight Core
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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LITHIUM
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|
S 12
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1 6601.0000000 0.0001170
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2 989.7000000 0.0009110
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||
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|
3 225.7000000 0.0047280
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||
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|
4 64.2900000 0.0191970
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5 21.1800000 0.0630470
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6 7.7240000 0.1632080
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7 3.0030000 0.3148270
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8 1.2120000 0.3939360
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9 0.4930000 0.1969180
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10 0.0951500 0.0099970
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11 0.0479100 -0.0054020
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12 0.0222000 0.0017040
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S 12
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||
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|
1 6601.0000000 -0.0000180
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||
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|
2 989.7000000 -0.0001420
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||
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|
3 225.7000000 -0.0007410
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||
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|
4 64.2900000 -0.0030200
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||
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|
5 21.1800000 -0.0101230
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||
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|
6 7.7240000 -0.0270940
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||
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|
7 3.0030000 -0.0573590
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||
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|
8 1.2120000 -0.0938950
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||
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|
9 0.4930000 -0.1210910
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||
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|
10 0.0951500 0.2766080
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||
|
|
11 0.0479100 0.5495480
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||
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|
12 0.0222000 0.2773850
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||
|
|
S 1
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||
|
|
1 5.6140000 1.0000000
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||
|
|
S 1
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||
|
|
1 1.8600000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.6160000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0951500 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0479100 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0222000 1.0000000
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||
|
|
P 6
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||
|
|
1 6.2500000 0.0033880
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||
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|
2 1.3700000 0.0193160
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||
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|
3 0.3672000 0.0791040
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||
|
|
4 0.1192000 0.2740950
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||
|
|
5 0.0447400 0.5194880
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||
|
|
6 0.0179500 0.2844230
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||
|
|
P 1
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||
|
|
1 9.7850000 1.0000000
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||
|
|
P 1
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||
|
|
1 2.5930000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.6870000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.1192000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0447400 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0179500 1.0000000
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||
|
|
D 1
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||
|
|
1 10.6020000 1.0000000
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||
|
|
D 1
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||
|
|
1 3.0660000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.3440000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.1530000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.0680000 1.0000000
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||
|
|
F 1
|
||
|
|
1 6.6830000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.2460000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.1292000 1.0000000
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||
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|
G 1
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||
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|
1 0.2380000 1.0000000
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||
|
|
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|
BERYLLIUM
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S 12
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||
|
|
1 14630.0000000 0.0000920
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||
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|
2 2191.0000000 0.0007130
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||
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3 498.2000000 0.0037350
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||
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|
4 140.9000000 0.0154680
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||
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|
5 45.8600000 0.0528740
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||
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|
6 16.4700000 0.1456940
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||
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|
7 6.3190000 0.3026810
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||
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|
8 2.5350000 0.4049360
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||
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|
9 1.0350000 0.2223870
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||
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|
10 0.2528000 0.0129120
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||
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11 0.1052000 -0.0046480
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||
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12 0.0426100 0.0012280
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S 12
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||
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|
1 14630.0000000 -0.0000170
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||
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2 2191.0000000 -0.0001300
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3 498.2000000 -0.0006790
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4 140.9000000 -0.0028570
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5 45.8600000 -0.0098130
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||
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|
6 16.4700000 -0.0286090
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||
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|
7 6.3190000 -0.0637600
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||
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|
8 2.5350000 -0.1172310
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||
|
|
9 1.0350000 -0.1212020
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||
|
|
10 0.2528000 0.2532290
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||
|
|
11 0.1052000 0.5818370
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||
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|
12 0.0426100 0.2919540
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||
|
|
S 1
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||
|
|
1 21.7260000 1.0000000
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||
|
|
S 1
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||
|
|
1 7.8660000 1.0000000
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||
|
|
S 1
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||
|
|
1 2.8480000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.2528000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.1052000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.0426100 1.0000000
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||
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|
P 6
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||
|
|
1 14.0300000 0.0040990
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||
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|
2 3.1680000 0.0256260
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||
|
|
3 0.9024000 0.1037680
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||
|
|
4 0.3036000 0.3115470
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||
|
|
5 0.1130000 0.4981280
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||
|
|
6 0.0428600 0.2588760
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||
|
|
P 1
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||
|
|
1 30.8980000 1.0000000
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||
|
|
P 1
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||
|
|
1 10.3650000 1.0000000
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||
|
|
P 1
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||
|
|
1 3.4770000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.3036000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.1130000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.0428600 1.0000000
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||
|
|
D 1
|
||
|
|
1 30.3900000 1.0000000
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||
|
|
D 1
|
||
|
|
1 6.0920000 1.0000000
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||
|
|
D 1
|
||
|
|
1 1.0720000 1.0000000
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||
|
|
D 1
|
||
|
|
1 0.4410000 1.0000000
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||
|
|
D 1
|
||
|
|
1 0.1811000 1.0000000
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||
|
|
F 1
|
||
|
|
1 12.4820000 1.0000000
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||
|
|
F 1
|
||
|
|
1 0.4810000 1.0000000
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||
|
|
F 1
|
||
|
|
1 0.2550000 1.0000000
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||
|
|
G 1
|
||
|
|
1 0.4150000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 12
|
||
|
|
1 23870.0000000 0.0000880
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||
|
|
2 3575.0000000 0.0006870
|
||
|
|
3 812.8000000 0.0036000
|
||
|
|
4 229.7000000 0.0149490
|
||
|
|
5 74.6900000 0.0514350
|
||
|
|
6 26.8100000 0.1433020
|
||
|
|
7 10.3200000 0.3009350
|
||
|
|
8 4.1780000 0.4035260
|
||
|
|
9 1.7270000 0.2253400
|
||
|
|
10 0.4704000 0.0154070
|
||
|
|
11 0.1896000 -0.0039550
|
||
|
|
12 0.0739400 0.0011240
|
||
|
|
S 12
|
||
|
|
1 23870.0000000 -0.0000180
|
||
|
|
2 3575.0000000 -0.0001390
|
||
|
|
3 812.8000000 -0.0007250
|
||
|
|
4 229.7000000 -0.0030630
|
||
|
|
5 74.6900000 -0.0105810
|
||
|
|
6 26.8100000 -0.0313650
|
||
|
|
7 10.3200000 -0.0710120
|
||
|
|
8 4.1780000 -0.1321030
|
||
|
|
9 1.7270000 -0.1230720
|
||
|
|
10 0.4704000 0.2618190
|
||
|
|
11 0.1896000 0.5866620
|
||
|
|
12 0.0739400 0.2904940
|
||
|
|
S 1
|
||
|
|
1 36.3040000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 13.2880000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8640000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4704000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1896000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0739400 1.0000000
|
||
|
|
P 6
|
||
|
|
1 22.2600000 0.0050950
|
||
|
|
2 5.0580000 0.0332060
|
||
|
|
3 1.4870000 0.1323140
|
||
|
|
4 0.5071000 0.3318180
|
||
|
|
5 0.1812000 0.4720630
|
||
|
|
6 0.0646300 0.2579790
|
||
|
|
P 1
|
||
|
|
1 48.4180000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 16.3020000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 5.4890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5071000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1812000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0646300 1.0000000
|
||
|
|
D 1
|
||
|
|
1 24.4620000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.6400000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1100000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1450000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 18.7940000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8820000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3110000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6730000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 12
|
||
|
|
1 33980.0000000 0.0000910
|
||
|
|
2 5089.0000000 0.0007040
|
||
|
|
3 1157.0000000 0.0036930
|
||
|
|
4 326.6000000 0.0153600
|
||
|
|
5 106.1000000 0.0529290
|
||
|
|
6 38.1100000 0.1470430
|
||
|
|
7 14.7500000 0.3056310
|
||
|
|
8 6.0350000 0.3993450
|
||
|
|
9 2.5300000 0.2170510
|
||
|
|
10 0.7355000 0.0158940
|
||
|
|
11 0.2905000 -0.0030840
|
||
|
|
12 0.1111000 0.0009780
|
||
|
|
S 12
|
||
|
|
1 33980.0000000 -0.0000190
|
||
|
|
2 5089.0000000 -0.0001510
|
||
|
|
3 1157.0000000 -0.0007850
|
||
|
|
4 326.6000000 -0.0033240
|
||
|
|
5 106.1000000 -0.0115120
|
||
|
|
6 38.1100000 -0.0341600
|
||
|
|
7 14.7500000 -0.0771730
|
||
|
|
8 6.0350000 -0.1414930
|
||
|
|
9 2.5300000 -0.1180190
|
||
|
|
10 0.7355000 0.2738060
|
||
|
|
11 0.2905000 0.5865100
|
||
|
|
12 0.1111000 0.2854300
|
||
|
|
S 1
|
||
|
|
1 53.0730000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 19.5700000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.2160000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7355000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2905000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1111000 1.0000000
|
||
|
|
P 6
|
||
|
|
1 34.5100000 0.0053780
|
||
|
|
2 7.9150000 0.0361320
|
||
|
|
3 2.3680000 0.1424930
|
||
|
|
4 0.8132000 0.3421500
|
||
|
|
5 0.2890000 0.4638640
|
||
|
|
6 0.1007000 0.2500280
|
||
|
|
P 1
|
||
|
|
1 71.4940000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 24.1860000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 8.1820000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8132000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1007000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 33.2130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.6560000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8480000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6490000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2280000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 24.6940000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.4190000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4850000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.0110000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 12
|
||
|
|
1 45840.0000000 0.0000920
|
||
|
|
2 6868.0000000 0.0007170
|
||
|
|
3 1563.0000000 0.0037490
|
||
|
|
4 442.4000000 0.0155320
|
||
|
|
5 144.3000000 0.0531460
|
||
|
|
6 52.1800000 0.1467870
|
||
|
|
7 20.3400000 0.3046630
|
||
|
|
8 8.3810000 0.3976840
|
||
|
|
9 3.5290000 0.2176410
|
||
|
|
10 1.0540000 0.0169630
|
||
|
|
11 0.4118000 -0.0027450
|
||
|
|
12 0.1552000 0.0009530
|
||
|
|
S 12
|
||
|
|
1 45840.0000000 -0.0000200
|
||
|
|
2 6868.0000000 -0.0001590
|
||
|
|
3 1563.0000000 -0.0008240
|
||
|
|
4 442.4000000 -0.0034780
|
||
|
|
5 144.3000000 -0.0119660
|
||
|
|
6 52.1800000 -0.0353880
|
||
|
|
7 20.3400000 -0.0800770
|
||
|
|
8 8.3810000 -0.1467220
|
||
|
|
9 3.5290000 -0.1163600
|
||
|
|
10 1.0540000 0.2799190
|
||
|
|
11 0.4118000 0.5854810
|
||
|
|
12 0.1552000 0.2840280
|
||
|
|
S 1
|
||
|
|
1 71.8940000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 26.6270000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.8620000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.0540000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4118000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1552000 1.0000000
|
||
|
|
P 6
|
||
|
|
1 49.3300000 0.0055330
|
||
|
|
2 11.3700000 0.0379620
|
||
|
|
3 3.4350000 0.1490280
|
||
|
|
4 1.1820000 0.3489220
|
||
|
|
5 0.4173000 0.4589720
|
||
|
|
6 0.1428000 0.2449230
|
||
|
|
P 1
|
||
|
|
1 98.2450000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 33.3490000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 11.3200000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.1820000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4173000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1428000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 45.2180000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 11.8280000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.8370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9680000 1.0000000
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D 1
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1 0.3350000 1.0000000
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||
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F 1
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1 28.3640000 1.0000000
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||
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F 1
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||
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|
1 2.0270000 1.0000000
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||
|
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F 1
|
||
|
|
1 0.6850000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.4270000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 12
|
||
|
|
1 61420.0000000 0.0000900
|
||
|
|
2 9199.0000000 0.0006980
|
||
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3 2091.0000000 0.0036640
|
||
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4 590.9000000 0.0152180
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||
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5 192.3000000 0.0524230
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||
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6 69.3200000 0.1459210
|
||
|
|
7 26.9700000 0.3052580
|
||
|
|
8 11.1000000 0.3985080
|
||
|
|
9 4.6820000 0.2169800
|
||
|
|
10 1.4280000 0.0175940
|
||
|
|
11 0.5547000 -0.0025020
|
||
|
|
12 0.2067000 0.0009540
|
||
|
|
S 12
|
||
|
|
1 61420.0000000 -0.0000200
|
||
|
|
2 9199.0000000 -0.0001590
|
||
|
|
3 2091.0000000 -0.0008290
|
||
|
|
4 590.9000000 -0.0035080
|
||
|
|
5 192.3000000 -0.0121560
|
||
|
|
6 69.3200000 -0.0362610
|
||
|
|
7 26.9700000 -0.0829920
|
||
|
|
8 11.1000000 -0.1520900
|
||
|
|
9 4.6820000 -0.1153310
|
||
|
|
10 1.4280000 0.2889790
|
||
|
|
11 0.5547000 0.5861280
|
||
|
|
12 0.2067000 0.2776240
|
||
|
|
S 1
|
||
|
|
1 93.8810000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 34.9000000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 12.9740000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4280000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5547000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2067000 1.0000000
|
||
|
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P 6
|
||
|
|
1 63.4200000 0.0060440
|
||
|
|
2 14.6600000 0.0417990
|
||
|
|
3 4.4590000 0.1611430
|
||
|
|
4 1.5310000 0.3567310
|
||
|
|
5 0.5302000 0.4483090
|
||
|
|
6 0.1750000 0.2449400
|
||
|
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P 1
|
||
|
|
1 126.1400000 1.0000000
|
||
|
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P 1
|
||
|
|
1 42.7300000 1.0000000
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||
|
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P 1
|
||
|
|
1 14.4750000 1.0000000
|
||
|
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P 1
|
||
|
|
1 1.5310000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5302000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1750000 1.0000000
|
||
|
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D 1
|
||
|
|
1 57.5440000 1.0000000
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||
|
|
D 1
|
||
|
|
1 14.9270000 1.0000000
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||
|
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D 1
|
||
|
|
1 3.7750000 1.0000000
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||
|
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D 1
|
||
|
|
1 1.3000000 1.0000000
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||
|
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D 1
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||
|
|
1 0.4440000 1.0000000
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||
|
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F 1
|
||
|
|
1 26.4830000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.6660000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8590000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.8460000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
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||
|
|
S 12
|
||
|
|
1 74530.0000000 0.0000950
|
||
|
|
2 11170.0000000 0.0007380
|
||
|
|
3 2543.0000000 0.0038580
|
||
|
|
4 721.0000000 0.0159260
|
||
|
|
5 235.9000000 0.0542890
|
||
|
|
6 85.6000000 0.1495130
|
||
|
|
7 33.5500000 0.3082520
|
||
|
|
8 13.9300000 0.3948530
|
||
|
|
9 5.9150000 0.2110310
|
||
|
|
10 1.8430000 0.0171510
|
||
|
|
11 0.7124000 -0.0020150
|
||
|
|
12 0.2637000 0.0008690
|
||
|
|
S 12
|
||
|
|
1 74530.0000000 -0.0000220
|
||
|
|
2 11170.0000000 -0.0001720
|
||
|
|
3 2543.0000000 -0.0008910
|
||
|
|
4 721.0000000 -0.0037480
|
||
|
|
5 235.9000000 -0.0128620
|
||
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|
6 85.6000000 -0.0380610
|
||
|
|
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|
||
|
|
8 13.9300000 -0.1558650
|
||
|
|
9 5.9150000 -0.1109140
|
||
|
|
10 1.8430000 0.2987610
|
||
|
|
11 0.7124000 0.5850130
|
||
|
|
12 0.2637000 0.2711590
|
||
|
|
S 1
|
||
|
|
1 117.4720000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 43.7840000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 16.3190000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8430000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7124000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2637000 1.0000000
|
||
|
|
P 6
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||
|
|
1 80.3900000 0.0063470
|
||
|
|
2 18.6300000 0.0442040
|
||
|
|
3 5.6940000 0.1685140
|
||
|
|
4 1.9530000 0.3615630
|
||
|
|
5 0.6702000 0.4421780
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||
|
|
6 0.2166000 0.2434350
|
||
|
|
P 1
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||
|
|
1 158.0010000 1.0000000
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||
|
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P 1
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||
|
|
1 53.5050000 1.0000000
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||
|
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P 1
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||
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|
1 18.1190000 1.0000000
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||
|
|
P 1
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||
|
|
1 1.9530000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.6702000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.2166000 1.0000000
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||
|
|
D 1
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||
|
|
1 72.7980000 1.0000000
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||
|
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D 1
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||
|
|
1 18.9430000 1.0000000
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||
|
|
D 1
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||
|
|
1 5.0140000 1.0000000
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||
|
|
D 1
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||
|
|
1 1.7250000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.5860000 1.0000000
|
||
|
|
F 1
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||
|
|
1 25.1610000 1.0000000
|
||
|
|
F 1
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||
|
|
1 3.5620000 1.0000000
|
||
|
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F 1
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||
|
|
1 1.1480000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.3760000 1.0000000
|
||
|
|
|
||
|
|
NEON
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||
|
|
S 12
|
||
|
|
1 99920.0000000 0.0000860
|
||
|
|
2 14960.0000000 0.0006690
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||
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|
3 3399.0000000 0.0035180
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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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|
12 0.3301000 0.0009510
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||
|
|
S 12
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||
|
|
1 99920.0000000 -0.0000200
|
||
|
|
2 14960.0000000 -0.0001580
|
||
|
|
3 3399.0000000 -0.0008240
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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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|
||
|
|
11 0.9001000 0.5857840
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||
|
|
12 0.3301000 0.2724670
|
||
|
|
S 1
|
||
|
|
1 144.7250000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 54.0420000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 20.1800000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.3370000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9001000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3301000 1.0000000
|
||
|
|
P 6
|
||
|
|
1 99.6800000 0.0065660
|
||
|
|
2 23.1500000 0.0459790
|
||
|
|
3 7.1080000 0.1734190
|
||
|
|
4 2.4410000 0.3645710
|
||
|
|
5 0.8339000 0.4381850
|
||
|
|
6 0.2662000 0.2416800
|
||
|
|
P 1
|
||
|
|
1 193.7800000 1.0000000
|
||
|
|
P 1
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||
|
|
1 65.6220000 1.0000000
|
||
|
|
P 1
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||
|
|
1 22.2220000 1.0000000
|
||
|
|
P 1
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||
|
|
1 2.4410000 1.0000000
|
||
|
|
P 1
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||
|
|
1 0.8339000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.2662000 1.0000000
|
||
|
|
D 1
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||
|
|
1 90.1070000 1.0000000
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||
|
|
D 1
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||
|
|
1 23.6130000 1.0000000
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||
|
|
D 1
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||
|
|
1 6.4710000 1.0000000
|
||
|
|
D 1
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||
|
|
1 2.2130000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.7470000 1.0000000
|
||
|
|
F 1
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||
|
|
1 28.8300000 1.0000000
|
||
|
|
F 1
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||
|
|
1 4.6570000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.5240000 1.0000000
|
||
|
|
G 1
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||
|
|
1 2.9830000 1.0000000
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 19
|
||
|
|
1 1224000.0000000 0.478894E-05
|
||
|
|
2 183200.0000000 0.372395E-04
|
||
|
|
3 41700.0000000 0.195831E-03
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||
|
|
4 11810.0000000 0.826698E-03
|
||
|
|
5 3853.0000000 0.300251E-02
|
||
|
|
6 1391.0000000 0.970310E-02
|
||
|
|
7 542.5000000 0.282337E-01
|
||
|
|
8 224.9000000 0.732058E-01
|
||
|
|
9 97.9300000 0.162897E+00
|
||
|
|
10 44.3100000 0.288708E+00
|
||
|
|
11 20.6500000 0.346829E+00
|
||
|
|
12 9.7290000 0.206865E+00
|
||
|
|
13 4.2280000 0.328009E-01
|
||
|
|
14 1.9690000 -0.647736E-03
|
||
|
|
15 0.8890000 0.145878E-02
|
||
|
|
16 0.3964000 -0.178346E-03
|
||
|
|
17 0.0699300 0.914789E-04
|
||
|
|
18 0.0328900 -0.825182E-04
|
||
|
|
19 0.0161200 0.292252E-04
|
||
|
|
S 19
|
||
|
|
1 1224000.0000000 -0.116958E-05
|
||
|
|
2 183200.0000000 -0.909110E-05
|
||
|
|
3 41700.0000000 -0.478499E-04
|
||
|
|
4 11810.0000000 -0.201962E-03
|
||
|
|
5 3853.0000000 -0.735837E-03
|
||
|
|
6 1391.0000000 -0.238746E-02
|
||
|
|
7 542.5000000 -0.704969E-02
|
||
|
|
8 224.9000000 -0.187856E-01
|
||
|
|
9 97.9300000 -0.446153E-01
|
||
|
|
10 44.3100000 -0.897741E-01
|
||
|
|
11 20.6500000 -0.142940E+00
|
||
|
|
12 9.7290000 -0.124315E+00
|
||
|
|
13 4.2280000 0.999648E-01
|
||
|
|
14 1.9690000 0.417080E+00
|
||
|
|
15 0.8890000 0.475123E+00
|
||
|
|
16 0.3964000 0.163268E+00
|
||
|
|
17 0.0699300 0.309543E-02
|
||
|
|
18 0.0328900 -0.155263E-02
|
||
|
|
19 0.0161200 0.557763E-03
|
||
|
|
S 19
|
||
|
|
1 1224000.0000000 0.175871E-06
|
||
|
|
2 183200.0000000 0.136594E-05
|
||
|
|
3 41700.0000000 0.719795E-05
|
||
|
|
4 11810.0000000 0.303349E-04
|
||
|
|
5 3853.0000000 0.110752E-03
|
||
|
|
6 1391.0000000 0.358596E-03
|
||
|
|
7 542.5000000 0.106272E-02
|
||
|
|
8 224.9000000 0.282687E-02
|
||
|
|
9 97.9300000 0.676742E-02
|
||
|
|
10 44.3100000 0.136480E-01
|
||
|
|
11 20.6500000 0.222814E-01
|
||
|
|
12 9.7290000 0.196011E-01
|
||
|
|
13 4.2280000 -0.167708E-01
|
||
|
|
14 1.9690000 -0.773734E-01
|
||
|
|
15 0.8890000 -0.113501E+00
|
||
|
|
16 0.3964000 -0.139130E+00
|
||
|
|
17 0.0699300 0.440083E+00
|
||
|
|
18 0.0328900 0.538952E+00
|
||
|
|
19 0.0161200 0.133889E+00
|
||
|
|
S 1
|
||
|
|
1 24.2820000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8740000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9780000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0699300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0328900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0161200 1.0000000
|
||
|
|
P 12
|
||
|
|
1 413.4000000 0.908196E-03
|
||
|
|
2 97.9800000 0.741773E-02
|
||
|
|
3 31.3700000 0.357464E-01
|
||
|
|
4 11.6200000 0.118520E+00
|
||
|
|
5 4.6710000 0.261403E+00
|
||
|
|
6 1.9180000 0.378395E+00
|
||
|
|
7 0.7775000 0.334632E+00
|
||
|
|
8 0.3013000 0.126844E+00
|
||
|
|
9 0.2275000 -0.147117E-01
|
||
|
|
10 0.0752700 0.568650E-02
|
||
|
|
11 0.0312600 -0.170974E-02
|
||
|
|
12 0.0134200 0.547142E-03
|
||
|
|
P 12
|
||
|
|
1 413.4000000 -0.901741E-04
|
||
|
|
2 97.9800000 -0.739342E-03
|
||
|
|
3 31.3700000 -0.357309E-02
|
||
|
|
4 11.6200000 -0.120142E-01
|
||
|
|
5 4.6710000 -0.267178E-01
|
||
|
|
6 1.9180000 -0.392753E-01
|
||
|
|
7 0.7775000 -0.376083E-01
|
||
|
|
8 0.3013000 -0.433228E-01
|
||
|
|
9 0.2275000 0.518003E-01
|
||
|
|
10 0.0752700 0.260194E+00
|
||
|
|
11 0.0312600 0.549681E+00
|
||
|
|
12 0.0134200 0.281872E+00
|
||
|
|
P 1
|
||
|
|
1 4.4660000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.6890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6380000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0752700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0312600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0134200 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.6060000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.1370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1538000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0865000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0487000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 6.2580000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.1730000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1912000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1036000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.0970000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1722000 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 16
|
||
|
|
1 327600.0000000 0.309608E-04
|
||
|
|
2 49050.0000000 0.240954E-03
|
||
|
|
3 11150.0000000 0.126660E-02
|
||
|
|
4 3152.0000000 0.533359E-02
|
||
|
|
5 1025.0000000 0.190770E-01
|
||
|
|
6 368.8000000 0.588058E-01
|
||
|
|
7 143.2000000 0.151454E+00
|
||
|
|
8 58.9600000 0.300716E+00
|
||
|
|
9 25.4000000 0.381149E+00
|
||
|
|
10 11.1500000 0.213584E+00
|
||
|
|
11 4.0040000 0.231210E-01
|
||
|
|
12 1.7010000 -0.230757E-02
|
||
|
|
13 0.7060000 0.128900E-02
|
||
|
|
14 0.1410000 -0.426387E-03
|
||
|
|
15 0.0680800 0.354320E-03
|
||
|
|
16 0.0306300 -0.112588E-03
|
||
|
|
S 16
|
||
|
|
1 327600.0000000 -0.783173E-05
|
||
|
|
2 49050.0000000 -0.607935E-04
|
||
|
|
3 11150.0000000 -0.321197E-03
|
||
|
|
4 3152.0000000 -0.134955E-02
|
||
|
|
5 1025.0000000 -0.490570E-02
|
||
|
|
6 368.8000000 -0.153561E-01
|
||
|
|
7 143.2000000 -0.423409E-01
|
||
|
|
8 58.9600000 -0.940603E-01
|
||
|
|
9 25.4000000 -0.163425E+00
|
||
|
|
10 11.1500000 -0.124754E+00
|
||
|
|
11 4.0040000 0.235623E+00
|
||
|
|
12 1.7010000 0.577563E+00
|
||
|
|
13 0.7060000 0.335232E+00
|
||
|
|
14 0.1410000 0.156338E-01
|
||
|
|
15 0.0680800 -0.837799E-02
|
||
|
|
16 0.0306300 0.223056E-02
|
||
|
|
S 16
|
||
|
|
1 327600.0000000 0.150908E-05
|
||
|
|
2 49050.0000000 0.117134E-04
|
||
|
|
3 11150.0000000 0.618980E-04
|
||
|
|
4 3152.0000000 0.260088E-03
|
||
|
|
5 1025.0000000 0.946218E-03
|
||
|
|
6 368.8000000 0.296595E-02
|
||
|
|
7 143.2000000 0.821245E-02
|
||
|
|
8 58.9600000 0.183977E-01
|
||
|
|
9 25.4000000 0.326657E-01
|
||
|
|
10 11.1500000 0.257315E-01
|
||
|
|
11 4.0040000 -0.535351E-01
|
||
|
|
12 1.7010000 -0.156895E+00
|
||
|
|
13 0.7060000 -0.206659E+00
|
||
|
|
14 0.1410000 0.324298E+00
|
||
|
|
15 0.0680800 0.552611E+00
|
||
|
|
16 0.0306300 0.260352E+00
|
||
|
|
S 1
|
||
|
|
1 23.2430000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.5610000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.9330000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1410000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0680800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0306300 1.0000000
|
||
|
|
P 12
|
||
|
|
1 539.6000000 0.833969E-03
|
||
|
|
2 127.9000000 0.689215E-02
|
||
|
|
3 41.0200000 0.337874E-01
|
||
|
|
4 15.2500000 0.114401E+00
|
||
|
|
5 6.1660000 0.259514E+00
|
||
|
|
6 2.5610000 0.385095E+00
|
||
|
|
7 1.0600000 0.335373E+00
|
||
|
|
8 0.4176000 0.110641E+00
|
||
|
|
9 0.2690000 -0.121315E-01
|
||
|
|
10 0.1223000 0.700562E-02
|
||
|
|
11 0.0547600 -0.151335E-02
|
||
|
|
12 0.0238800 0.448925E-03
|
||
|
|
P 12
|
||
|
|
1 539.6000000 -0.132076E-03
|
||
|
|
2 127.9000000 -0.109538E-02
|
||
|
|
3 41.0200000 -0.539495E-02
|
||
|
|
4 15.2500000 -0.185572E-01
|
||
|
|
5 6.1660000 -0.427375E-01
|
||
|
|
6 2.5610000 -0.647684E-01
|
||
|
|
7 1.0600000 -0.627818E-01
|
||
|
|
8 0.4176000 -0.244912E-01
|
||
|
|
9 0.2690000 0.104761E+00
|
||
|
|
10 0.1223000 0.358909E+00
|
||
|
|
11 0.0547600 0.492501E+00
|
||
|
|
12 0.0238800 0.185280E+00
|
||
|
|
P 1
|
||
|
|
1 39.5360000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 12.7780000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.1300000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1223000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0547600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0238800 1.0000000
|
||
|
|
D 1
|
||
|
|
1 12.5330000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.6770000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.7450000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3570000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1944000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1060000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.8760000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.8050000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3590000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1810000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.3940000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3070000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 16
|
||
|
|
1 419600.0000000 0.278219E-04
|
||
|
|
2 62830.0000000 0.216330E-03
|
||
|
|
3 14290.0000000 0.113754E-02
|
||
|
|
4 4038.0000000 0.479635E-02
|
||
|
|
5 1312.0000000 0.172389E-01
|
||
|
|
6 470.5000000 0.538066E-01
|
||
|
|
7 181.8000000 0.141326E+00
|
||
|
|
8 74.4600000 0.289268E+00
|
||
|
|
9 31.9000000 0.384825E+00
|
||
|
|
10 13.9600000 0.232852E+00
|
||
|
|
11 5.1800000 0.293330E-01
|
||
|
|
12 2.2650000 -0.300574E-02
|
||
|
|
13 0.9664000 0.166673E-02
|
||
|
|
14 0.2447000 -0.606017E-03
|
||
|
|
15 0.1184000 0.431355E-03
|
||
|
|
16 0.0502100 -0.122919E-03
|
||
|
|
S 16
|
||
|
|
1 419600.0000000 -0.723754E-05
|
||
|
|
2 62830.0000000 -0.561733E-04
|
||
|
|
3 14290.0000000 -0.296528E-03
|
||
|
|
4 4038.0000000 -0.124913E-02
|
||
|
|
5 1312.0000000 -0.455101E-02
|
||
|
|
6 470.5000000 -0.144393E-01
|
||
|
|
7 181.8000000 -0.403464E-01
|
||
|
|
8 74.4600000 -0.922618E-01
|
||
|
|
9 31.9000000 -0.164510E+00
|
||
|
|
10 13.9600000 -0.141296E+00
|
||
|
|
11 5.1800000 0.195365E+00
|
||
|
|
12 2.2650000 0.572475E+00
|
||
|
|
13 0.9664000 0.374041E+00
|
||
|
|
14 0.2447000 0.234119E-01
|
||
|
|
15 0.1184000 -0.905197E-02
|
||
|
|
16 0.0502100 0.211174E-02
|
||
|
|
S 16
|
||
|
|
1 419600.0000000 0.167150E-05
|
||
|
|
2 62830.0000000 0.129641E-04
|
||
|
|
3 14290.0000000 0.685101E-04
|
||
|
|
4 4038.0000000 0.288274E-03
|
||
|
|
5 1312.0000000 0.105276E-02
|
||
|
|
6 470.5000000 0.333878E-02
|
||
|
|
7 181.8000000 0.939217E-02
|
||
|
|
8 74.4600000 0.216047E-01
|
||
|
|
9 31.9000000 0.395873E-01
|
||
|
|
10 13.9600000 0.349180E-01
|
||
|
|
11 5.1800000 -0.528415E-01
|
||
|
|
12 2.2650000 -0.191878E+00
|
||
|
|
13 0.9664000 -0.254115E+00
|
||
|
|
14 0.2447000 0.275070E+00
|
||
|
|
15 0.1184000 0.604743E+00
|
||
|
|
16 0.0502100 0.287629E+00
|
||
|
|
S 1
|
||
|
|
1 9.7290000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8700000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.4370000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2447000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1184000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0502100 1.0000000
|
||
|
|
P 11
|
||
|
|
1 891.3000000 0.491755E-03
|
||
|
|
2 211.3000000 0.415843E-02
|
||
|
|
3 68.2800000 0.212538E-01
|
||
|
|
4 25.7000000 0.764058E-01
|
||
|
|
5 10.6300000 0.194277E+00
|
||
|
|
6 4.6020000 0.334428E+00
|
||
|
|
7 2.0150000 0.375026E+00
|
||
|
|
8 0.8706000 0.204041E+00
|
||
|
|
9 0.2972000 0.213738E-01
|
||
|
|
10 0.1100000 -0.202144E-02
|
||
|
|
11 0.0398900 0.817251E-03
|
||
|
|
P 11
|
||
|
|
1 891.3000000 -0.888695E-04
|
||
|
|
2 211.3000000 -0.745823E-03
|
||
|
|
3 68.2800000 -0.387025E-02
|
||
|
|
4 25.7000000 -0.139350E-01
|
||
|
|
5 10.6300000 -0.366860E-01
|
||
|
|
6 4.6020000 -0.627797E-01
|
||
|
|
7 2.0150000 -0.789602E-01
|
||
|
|
8 0.8706000 -0.288589E-01
|
||
|
|
9 0.2972000 0.238256E+00
|
||
|
|
10 0.1100000 0.551363E+00
|
||
|
|
11 0.0398900 0.354385E+00
|
||
|
|
P 1
|
||
|
|
1 10.0000000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.5140000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.0380000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2972000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1100000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0398900 1.0000000
|
||
|
|
D 1
|
||
|
|
1 14.8350000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.6370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.1420000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4940000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1990000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0804000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 9.8530000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.5250000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4010000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1540000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 6.8940000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3570000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 16
|
||
|
|
1 513000.0000000 0.260920E-04
|
||
|
|
2 76820.0000000 0.202905E-03
|
||
|
|
3 17470.0000000 0.106715E-02
|
||
|
|
4 4935.0000000 0.450597E-02
|
||
|
|
5 1602.0000000 0.162359E-01
|
||
|
|
6 574.1000000 0.508913E-01
|
||
|
|
7 221.5000000 0.135155E+00
|
||
|
|
8 90.5400000 0.281292E+00
|
||
|
|
9 38.7400000 0.385336E+00
|
||
|
|
10 16.9500000 0.245651E+00
|
||
|
|
11 6.4520000 0.343145E-01
|
||
|
|
12 2.8740000 -0.334884E-02
|
||
|
|
13 1.2500000 0.187625E-02
|
||
|
|
14 0.3599000 -0.693327E-03
|
||
|
|
15 0.1699000 0.438308E-03
|
||
|
|
16 0.0706600 -0.122616E-03
|
||
|
|
S 16
|
||
|
|
1 513000.0000000 -0.694880E-05
|
||
|
|
2 76820.0000000 -0.539641E-04
|
||
|
|
3 17470.0000000 -0.284716E-03
|
||
|
|
4 4935.0000000 -0.120203E-02
|
||
|
|
5 1602.0000000 -0.438397E-02
|
||
|
|
6 574.1000000 -0.139776E-01
|
||
|
|
7 221.5000000 -0.393516E-01
|
||
|
|
8 90.5400000 -0.914283E-01
|
||
|
|
9 38.7400000 -0.165609E+00
|
||
|
|
10 16.9500000 -0.152505E+00
|
||
|
|
11 6.4520000 0.168524E+00
|
||
|
|
12 2.8740000 0.569284E+00
|
||
|
|
13 1.2500000 0.398056E+00
|
||
|
|
14 0.3599000 0.291509E-01
|
||
|
|
15 0.1699000 -0.848976E-02
|
||
|
|
16 0.0706600 0.199603E-02
|
||
|
|
S 16
|
||
|
|
1 513000.0000000 0.178068E-05
|
||
|
|
2 76820.0000000 0.138148E-04
|
||
|
|
3 17470.0000000 0.730005E-04
|
||
|
|
4 4935.0000000 0.307666E-03
|
||
|
|
5 1602.0000000 0.112563E-02
|
||
|
|
6 574.1000000 0.358435E-02
|
||
|
|
7 221.5000000 0.101728E-01
|
||
|
|
8 90.5400000 0.237520E-01
|
||
|
|
9 38.7400000 0.443483E-01
|
||
|
|
10 16.9500000 0.419041E-01
|
||
|
|
11 6.4520000 -0.502504E-01
|
||
|
|
12 2.8740000 -0.216578E+00
|
||
|
|
13 1.2500000 -0.286448E+00
|
||
|
|
14 0.3599000 0.263256E+00
|
||
|
|
15 0.1699000 0.634900E+00
|
||
|
|
16 0.0706600 0.290832E+00
|
||
|
|
S 1
|
||
|
|
1 12.1640000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.1870000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.1470000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3599000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1699000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0706600 1.0000000
|
||
|
|
P 11
|
||
|
|
1 1122.0000000 0.448143E-03
|
||
|
|
2 266.0000000 0.381639E-02
|
||
|
|
3 85.9200000 0.198105E-01
|
||
|
|
4 32.3300000 0.727017E-01
|
||
|
|
5 13.3700000 0.189839E+00
|
||
|
|
6 5.8000000 0.335672E+00
|
||
|
|
7 2.5590000 0.379365E+00
|
||
|
|
8 1.1240000 0.201193E+00
|
||
|
|
9 0.3988000 0.208515E-01
|
||
|
|
10 0.1533000 -0.170258E-02
|
||
|
|
11 0.0572800 0.750048E-03
|
||
|
|
P 11
|
||
|
|
1 1122.0000000 -0.964883E-04
|
||
|
|
2 266.0000000 -0.811971E-03
|
||
|
|
3 85.9200000 -0.430087E-02
|
||
|
|
4 32.3300000 -0.157502E-01
|
||
|
|
5 13.3700000 -0.429541E-01
|
||
|
|
6 5.8000000 -0.752574E-01
|
||
|
|
7 2.5590000 -0.971446E-01
|
||
|
|
8 1.1240000 -0.227507E-01
|
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SULFUR
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S 16
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P 11
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CHLORINE
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1 0.3527000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1431000 1.0000000
|
||
|
|
P 11
|
||
|
|
1 1703.0000000 0.474039E-03
|
||
|
|
2 403.6000000 0.406412E-02
|
||
|
|
3 130.3000000 0.213355E-01
|
||
|
|
4 49.0500000 0.794611E-01
|
||
|
|
5 20.2600000 0.208927E+00
|
||
|
|
6 8.7870000 0.364945E+00
|
||
|
|
7 3.9190000 0.371725E+00
|
||
|
|
8 1.7650000 0.146292E+00
|
||
|
|
9 0.7207000 0.107906E-01
|
||
|
|
10 0.2839000 0.117004E-02
|
||
|
|
11 0.1060000 0.339408E-03
|
||
|
|
P 11
|
||
|
|
1 1703.0000000 -0.128266E-03
|
||
|
|
2 403.6000000 -0.109356E-02
|
||
|
|
3 130.3000000 -0.583429E-02
|
||
|
|
4 49.0500000 -0.219258E-01
|
||
|
|
5 20.2600000 -0.601385E-01
|
||
|
|
6 8.7870000 -0.106929E+00
|
||
|
|
7 3.9190000 -0.122454E+00
|
||
|
|
8 1.7650000 0.383619E-01
|
||
|
|
9 0.7207000 0.385256E+00
|
||
|
|
10 0.2839000 0.507265E+00
|
||
|
|
11 0.1060000 0.227218E+00
|
||
|
|
P 1
|
||
|
|
1 20.7840000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 9.3790000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.2320000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.7207000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2839000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1060000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 32.2550000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 12.8880000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.1490000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.5510000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6280000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2540000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 19.1070000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 6.9500000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0890000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4230000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 14.7820000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.8270000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 16
|
||
|
|
1 950600.0000000 0.227545E-04
|
||
|
|
2 142300.0000000 0.176945E-03
|
||
|
|
3 32360.0000000 0.931282E-03
|
||
|
|
4 9145.0000000 0.392860E-02
|
||
|
|
5 2970.0000000 0.142064E-01
|
||
|
|
6 1064.0000000 0.448114E-01
|
||
|
|
7 410.8000000 0.121001E+00
|
||
|
|
8 168.0000000 0.260579E+00
|
||
|
|
9 71.9900000 0.381364E+00
|
||
|
|
10 31.6700000 0.276058E+00
|
||
|
|
11 12.8900000 0.505179E-01
|
||
|
|
12 5.9290000 -0.359866E-02
|
||
|
|
13 2.6780000 0.218798E-02
|
||
|
|
14 0.9416000 -0.862359E-03
|
||
|
|
15 0.4239000 0.405226E-03
|
||
|
|
16 0.1714000 -0.116163E-03
|
||
|
|
S 16
|
||
|
|
1 950600.0000000 -0.646201E-05
|
||
|
|
2 142300.0000000 -0.502346E-04
|
||
|
|
3 32360.0000000 -0.264804E-03
|
||
|
|
4 9145.0000000 -0.111895E-02
|
||
|
|
5 2970.0000000 -0.408276E-02
|
||
|
|
6 1064.0000000 -0.131216E-01
|
||
|
|
7 410.8000000 -0.372855E-01
|
||
|
|
8 168.0000000 -0.894709E-01
|
||
|
|
9 71.9900000 -0.168054E+00
|
||
|
|
10 31.6700000 -0.179594E+00
|
||
|
|
11 12.8900000 0.102953E+00
|
||
|
|
12 5.9290000 0.562630E+00
|
||
|
|
13 2.6780000 0.450355E+00
|
||
|
|
14 0.9416000 0.460607E-01
|
||
|
|
15 0.4239000 -0.603691E-02
|
||
|
|
16 0.1714000 0.188744E-02
|
||
|
|
S 16
|
||
|
|
1 950600.0000000 0.202056E-05
|
||
|
|
2 142300.0000000 0.156851E-04
|
||
|
|
3 32360.0000000 0.828617E-04
|
||
|
|
4 9145.0000000 0.349264E-03
|
||
|
|
5 2970.0000000 0.127976E-02
|
||
|
|
6 1064.0000000 0.410365E-02
|
||
|
|
7 410.8000000 0.117789E-01
|
||
|
|
8 168.0000000 0.283868E-01
|
||
|
|
9 71.9900000 0.552406E-01
|
||
|
|
10 31.6700000 0.607492E-01
|
||
|
|
11 12.8900000 -0.362012E-01
|
||
|
|
12 5.9290000 -0.275398E+00
|
||
|
|
13 2.6780000 -0.362845E+00
|
||
|
|
14 0.9416000 0.273118E+00
|
||
|
|
15 0.4239000 0.682899E+00
|
||
|
|
16 0.1714000 0.283417E+00
|
||
|
|
S 1
|
||
|
|
1 24.0240000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 12.7060000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.7200000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9416000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4239000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1714000 1.0000000
|
||
|
|
P 11
|
||
|
|
1 1890.0000000 0.495752E-03
|
||
|
|
2 447.8000000 0.425172E-02
|
||
|
|
3 144.6000000 0.223277E-01
|
||
|
|
4 54.4600000 0.830878E-01
|
||
|
|
5 22.5100000 0.217110E+00
|
||
|
|
6 9.7740000 0.374507E+00
|
||
|
|
7 4.3680000 0.366445E+00
|
||
|
|
8 1.9590000 0.129245E+00
|
||
|
|
9 0.8260000 0.692249E-02
|
||
|
|
10 0.3297000 0.836149E-03
|
||
|
|
11 0.1242000 -0.152666E-03
|
||
|
|
P 11
|
||
|
|
1 1890.0000000 -0.138863E-03
|
||
|
|
2 447.8000000 -0.118870E-02
|
||
|
|
3 144.6000000 -0.632553E-02
|
||
|
|
4 54.4600000 -0.238813E-01
|
||
|
|
5 22.5100000 -0.649238E-01
|
||
|
|
6 9.7740000 -0.115444E+00
|
||
|
|
7 4.3680000 -0.123651E+00
|
||
|
|
8 1.9590000 0.649055E-01
|
||
|
|
9 0.8260000 0.403633E+00
|
||
|
|
10 0.3297000 0.490592E+00
|
||
|
|
11 0.1242000 0.208528E+00
|
||
|
|
P 1
|
||
|
|
1 23.6270000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 10.6540000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.8040000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8260000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3297000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1242000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 37.3640000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 15.0130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.0320000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8730000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7630000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3110000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 21.8840000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.9680000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3250000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5430000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 17.2430000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.0070000 1.0000000
|
||
|
|
|
||
|
|
CALCIUM
|
||
|
|
S 22
|
||
|
|
1 7503960.0000000 0.00000224
|
||
|
|
2 1123486.0000000 0.00001744
|
||
|
|
3 255663.5000000 0.00009177
|
||
|
|
4 72416.0600000 0.00038768
|
||
|
|
5 23626.0400000 0.00141185
|
||
|
|
6 8529.9860000 0.00459359
|
||
|
|
7 3327.3410000 0.01359733
|
||
|
|
8 1380.3540000 0.03667360
|
||
|
|
9 602.2149000 0.08872076
|
||
|
|
10 273.8874000 0.18414893
|
||
|
|
11 128.9451000 0.30074216
|
||
|
|
12 62.4229900 0.32434815
|
||
|
|
13 30.5743700 0.17195747
|
||
|
|
14 13.8552200 0.02480933
|
||
|
|
15 6.8362040 -0.00103408
|
||
|
|
16 3.3781530 0.00101290
|
||
|
|
17 1.4919070 -0.00046678
|
||
|
|
18 0.7211400 0.00018662
|
||
|
|
19 0.3341520 -0.00008808
|
||
|
|
20 0.0823820 0.00003347
|
||
|
|
21 0.0416550 -0.00002645
|
||
|
|
22 0.0199730 0.00000813
|
||
|
|
S 22
|
||
|
|
1 7503960.0000000 -0.00000065
|
||
|
|
2 1123486.0000000 -0.00000507
|
||
|
|
3 255663.5000000 -0.00002663
|
||
|
|
4 72416.0600000 -0.00011266
|
||
|
|
5 23626.0400000 -0.00041030
|
||
|
|
6 8529.9860000 -0.00134111
|
||
|
|
7 3327.3410000 -0.00399404
|
||
|
|
8 1380.3540000 -0.01098903
|
||
|
|
9 602.2149000 -0.02756447
|
||
|
|
10 273.8874000 -0.06216246
|
||
|
|
11 128.9451000 -0.11860476
|
||
|
|
12 62.4229900 -0.17410494
|
||
|
|
13 30.5743700 -0.11847714
|
||
|
|
14 13.8552200 0.19457468
|
||
|
|
15 6.8362040 0.54661131
|
||
|
|
16 3.3781530 0.38126324
|
||
|
|
17 1.4919070 0.05187853
|
||
|
|
18 0.7211400 -0.00204996
|
||
|
|
19 0.3341520 0.00168809
|
||
|
|
20 0.0823820 -0.00039740
|
||
|
|
21 0.0416550 0.00031167
|
||
|
|
22 0.0199730 -0.00009511
|
||
|
|
S 22
|
||
|
|
1 7503960.0000000 0.00000022
|
||
|
|
2 1123486.0000000 0.00000175
|
||
|
|
3 255663.5000000 0.00000918
|
||
|
|
4 72416.0600000 0.00003888
|
||
|
|
5 23626.0400000 0.00014138
|
||
|
|
6 8529.9860000 0.00046324
|
||
|
|
7 3327.3410000 0.00137731
|
||
|
|
8 1380.3540000 0.00380786
|
||
|
|
9 602.2149000 0.00955641
|
||
|
|
10 273.8874000 0.02183132
|
||
|
|
11 128.9451000 0.04214951
|
||
|
|
12 62.4229900 0.06462845
|
||
|
|
13 30.5743700 0.04535983
|
||
|
|
14 13.8552200 -0.08249853
|
||
|
|
15 6.8362040 -0.32315107
|
||
|
|
16 3.3781530 -0.36063496
|
||
|
|
17 1.4919070 0.20438954
|
||
|
|
18 0.7211400 0.69610089
|
||
|
|
19 0.3341520 0.36177498
|
||
|
|
20 0.0823820 0.01421853
|
||
|
|
21 0.0416550 -0.00641932
|
||
|
|
22 0.0199730 0.00157147
|
||
|
|
S 22
|
||
|
|
1 7503960.0000000 -0.00000005
|
||
|
|
2 1123486.0000000 -0.00000042
|
||
|
|
3 255663.5000000 -0.00000219
|
||
|
|
4 72416.0600000 -0.00000929
|
||
|
|
5 23626.0400000 -0.00003374
|
||
|
|
6 8529.9860000 -0.00011070
|
||
|
|
7 3327.3410000 -0.00032862
|
||
|
|
8 1380.3540000 -0.00091050
|
||
|
|
9 602.2149000 -0.00228090
|
||
|
|
10 273.8874000 -0.00523095
|
||
|
|
11 128.9451000 -0.01008361
|
||
|
|
12 62.4229900 -0.01561294
|
||
|
|
13 30.5743700 -0.01088338
|
||
|
|
14 13.8552200 0.01995768
|
||
|
|
15 6.8362040 0.08348860
|
||
|
|
16 3.3781530 0.09594951
|
||
|
|
17 1.4919070 -0.06395772
|
||
|
|
18 0.7211400 -0.24522487
|
||
|
|
19 0.3341520 -0.28584670
|
||
|
|
20 0.0823820 0.37013321
|
||
|
|
21 0.0416550 0.59095562
|
||
|
|
22 0.0199730 0.22320821
|
||
|
|
S 1
|
||
|
|
1 3.2818000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.5643000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7456000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0823820 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0416550 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0199730 1.0000000
|
||
|
|
P 16
|
||
|
|
1 9363.0100000 0.00004617
|
||
|
|
2 2216.2550000 0.00041049
|
||
|
|
3 719.7596000 0.00235567
|
||
|
|
4 275.1728000 0.01025491
|
||
|
|
5 116.3924000 0.03566035
|
||
|
|
6 52.7777000 0.09964056
|
||
|
|
7 25.1318800 0.21320626
|
||
|
|
8 12.3141600 0.33153524
|
||
|
|
9 6.1667970 0.32934263
|
||
|
|
10 3.1142790 0.15466414
|
||
|
|
11 1.5190130 0.02215526
|
||
|
|
12 0.7254350 0.00055191
|
||
|
|
13 0.3409260 0.00015177
|
||
|
|
14 0.1440000 -0.00005439
|
||
|
|
15 0.0580000 0.00000538
|
||
|
|
16 0.0231600 -0.00000372
|
||
|
|
P 16
|
||
|
|
1 9363.0100000 -0.00001505
|
||
|
|
2 2216.2550000 -0.00013361
|
||
|
|
3 719.7596000 -0.00077014
|
||
|
|
4 275.1728000 -0.00336453
|
||
|
|
5 116.3924000 -0.01186624
|
||
|
|
6 52.7777000 -0.03389423
|
||
|
|
7 25.1318800 -0.07514329
|
||
|
|
8 12.3141600 -0.12144348
|
||
|
|
9 6.1667970 -0.12922084
|
||
|
|
10 3.1142790 0.01587703
|
||
|
|
11 1.5190130 0.30853676
|
||
|
|
12 0.7254350 0.47281521
|
||
|
|
13 0.3409260 0.29410281
|
||
|
|
14 0.1440000 0.04498109
|
||
|
|
15 0.0580000 0.00001219
|
||
|
|
16 0.0231600 0.00065915
|
||
|
|
P 16
|
||
|
|
1 9363.0100000 0.00000313
|
||
|
|
2 2216.2550000 0.00002795
|
||
|
|
3 719.7596000 0.00016003
|
||
|
|
4 275.1728000 0.00070417
|
||
|
|
5 116.3924000 0.00246922
|
||
|
|
6 52.7777000 0.00711899
|
||
|
|
7 25.1318800 0.01569017
|
||
|
|
8 12.3141600 0.02578564
|
||
|
|
9 6.1667970 0.02693656
|
||
|
|
10 3.1142790 -0.00485586
|
||
|
|
11 1.5190130 -0.07654212
|
||
|
|
12 0.7254350 -0.11554459
|
||
|
|
13 0.3409260 -0.12127062
|
||
|
|
14 0.1440000 0.12642003
|
||
|
|
15 0.0580000 0.61443087
|
||
|
|
16 0.0231600 0.39408164
|
||
|
|
P 1
|
||
|
|
1 3.3392000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.6309000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.7966000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1440000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0580000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0231600 1.0000000
|
||
|
|
D 7
|
||
|
|
1 26.2708300 0.00734600
|
||
|
|
2 7.3078200 0.04090100
|
||
|
|
3 2.4549800 0.13006500
|
||
|
|
4 0.8871400 0.24415100
|
||
|
|
5 0.3092500 0.33544500
|
||
|
|
6 0.1031600 0.41197100
|
||
|
|
7 0.0337400 0.28652600
|
||
|
|
D 1
|
||
|
|
1 3.3287000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.6458000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8137000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3092500 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1031600 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0337400 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.2297000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.2035000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4883000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1165000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5908000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1466000 1.0000000
|
||
|
|
$END
|