mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
1272 lines
41 KiB
Plaintext
1272 lines
41 KiB
Plaintext
!----------------------------------------------------------------------
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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: may-cc-pV(Q+d)Z
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! Description: may-cc-pV(Q+d)Z basis of Papajak/Truhlar
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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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HYDROGEN
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|
S 3
|
|
1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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|
3 2.8240000 0.0755790
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|
S 1
|
|
1 0.7977000 1.0000000
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|
S 1
|
|
1 0.2581000 1.0000000
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|
S 1
|
|
1 0.0898900 1.0000000
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|
P 1
|
|
1 2.2920000 1.0000000
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|
P 1
|
|
1 0.8380000 1.0000000
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|
P 1
|
|
1 0.2920000 1.0000000
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|
D 1
|
|
1 2.0620000 1.0000000
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|
D 1
|
|
1 0.6620000 1.0000000
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|
F 1
|
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1 1.3970000 1.0000000
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|
|
HELIUM
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S 4
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|
1 528.5000000 0.0009400
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2 79.3100000 0.0072140
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3 18.0500000 0.0359750
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4 5.0850000 0.1277820
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S 1
|
|
1 1.6090000 1.0000000
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|
S 1
|
|
1 0.5363000 1.0000000
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|
S 1
|
|
1 0.1833000 1.0000000
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|
P 1
|
|
1 5.9940000 1.0000000
|
|
P 1
|
|
1 1.7450000 1.0000000
|
|
P 1
|
|
1 0.5600000 1.0000000
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|
D 1
|
|
1 4.2990000 1.0000000
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|
D 1
|
|
1 1.2230000 1.0000000
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|
F 1
|
|
1 2.6800000 1.0000000
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|
|
|
LITHIUM
|
|
S 9
|
|
1 6601.0000000 0.0001170
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|
2 989.7000000 0.0009110
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|
3 225.7000000 0.0047280
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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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|
S 9
|
|
1 6601.0000000 -0.0000180
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|
2 989.7000000 -0.0001420
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|
3 225.7000000 -0.0007410
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|
4 64.2900000 -0.0030200
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|
5 21.1800000 -0.0101230
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|
6 7.7240000 -0.0270940
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|
7 3.0030000 -0.0573590
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|
8 1.2120000 -0.0938950
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|
9 0.4930000 -0.1210910
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|
S 1
|
|
1 0.0951500 1.0000000
|
|
S 1
|
|
1 0.0479100 1.0000000
|
|
S 1
|
|
1 0.0222000 1.0000000
|
|
S 1
|
|
1 0.0063600 1.0000000
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|
P 3
|
|
1 6.2500000 0.0033880
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|
2 1.3700000 0.0193160
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|
3 0.3672000 0.0791040
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|
P 1
|
|
1 0.1192000 1.0000000
|
|
P 1
|
|
1 0.0447400 1.0000000
|
|
P 1
|
|
1 0.0179500 1.0000000
|
|
P 1
|
|
1 0.0075600 1.0000000
|
|
D 1
|
|
1 0.3440000 1.0000000
|
|
D 1
|
|
1 0.1530000 1.0000000
|
|
D 1
|
|
1 0.0680000 1.0000000
|
|
D 1
|
|
1 0.0266000 1.0000000
|
|
F 1
|
|
1 0.2460000 1.0000000
|
|
F 1
|
|
1 0.1292000 1.0000000
|
|
G 1
|
|
1 0.2380000 1.0000000
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|
|
|
BERYLLIUM
|
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S 9
|
|
1 14630.0000000 0.0000920
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2 2191.0000000 0.0007130
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3 498.2000000 0.0037350
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|
4 140.9000000 0.0154680
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|
5 45.8600000 0.0528740
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6 16.4700000 0.1456940
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|
7 6.3190000 0.3026810
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|
8 2.5350000 0.4049360
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|
9 1.0350000 0.2223870
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S 9
|
|
1 14630.0000000 -0.0000170
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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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6 16.4700000 -0.0286090
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7 6.3190000 -0.0637600
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8 2.5350000 -0.1172310
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9 1.0350000 -0.1212020
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S 1
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|
1 0.2528000 1.0000000
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|
S 1
|
|
1 0.1052000 1.0000000
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|
S 1
|
|
1 0.0426100 1.0000000
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|
S 1
|
|
1 0.0143900 1.0000000
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|
P 3
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|
1 14.0300000 0.0040990
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|
2 3.1680000 0.0256260
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3 0.9024000 0.1037680
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P 1
|
|
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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|
P 1
|
|
1 0.0065000 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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|
D 1
|
|
1 0.0554000 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
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|
|
|
BORON
|
|
S 9
|
|
1 23870.0000000 0.0000880
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|
2 3575.0000000 0.0006870
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|
3 812.8000000 0.0036000
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4 229.7000000 0.0149490
|
|
5 74.6900000 0.0514350
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|
6 26.8100000 0.1433020
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7 10.3200000 0.3009350
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|
8 4.1780000 0.4035260
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|
9 1.7270000 0.2253400
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|
S 9
|
|
1 23870.0000000 -0.0000180
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|
2 3575.0000000 -0.0001390
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|
3 812.8000000 -0.0007250
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|
4 229.7000000 -0.0030630
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|
5 74.6900000 -0.0105810
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|
6 26.8100000 -0.0313650
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7 10.3200000 -0.0710120
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|
8 4.1780000 -0.1321030
|
|
9 1.7270000 -0.1230720
|
|
S 1
|
|
1 0.4704000 1.0000000
|
|
S 1
|
|
1 0.1896000 1.0000000
|
|
S 1
|
|
1 0.0739400 1.0000000
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|
S 1
|
|
1 0.0272100 1.0000000
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|
P 3
|
|
1 22.2600000 0.0050950
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|
2 5.0580000 0.0332060
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|
3 1.4870000 0.1323140
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|
P 1
|
|
1 0.5071000 1.0000000
|
|
P 1
|
|
1 0.1812000 1.0000000
|
|
P 1
|
|
1 0.0646300 1.0000000
|
|
P 1
|
|
1 0.0187800 1.0000000
|
|
D 1
|
|
1 1.1100000 1.0000000
|
|
D 1
|
|
1 0.4020000 1.0000000
|
|
D 1
|
|
1 0.1450000 1.0000000
|
|
D 1
|
|
1 0.0466000 1.0000000
|
|
F 1
|
|
1 0.8820000 1.0000000
|
|
F 1
|
|
1 0.3110000 1.0000000
|
|
G 1
|
|
1 0.6730000 1.0000000
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|
|
|
CARBON
|
|
S 9
|
|
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
|
|
S 9
|
|
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
|
|
S 1
|
|
1 0.7355000 1.0000000
|
|
S 1
|
|
1 0.2905000 1.0000000
|
|
S 1
|
|
1 0.1111000 1.0000000
|
|
S 1
|
|
1 0.0414500 1.0000000
|
|
P 3
|
|
1 34.5100000 0.0053780
|
|
2 7.9150000 0.0361320
|
|
3 2.3680000 0.1424930
|
|
P 1
|
|
1 0.8132000 1.0000000
|
|
P 1
|
|
1 0.2890000 1.0000000
|
|
P 1
|
|
1 0.1007000 1.0000000
|
|
P 1
|
|
1 0.0321800 1.0000000
|
|
D 1
|
|
1 1.8480000 1.0000000
|
|
D 1
|
|
1 0.6490000 1.0000000
|
|
D 1
|
|
1 0.2280000 1.0000000
|
|
D 1
|
|
1 0.0766000 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 9
|
|
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
|
|
S 9
|
|
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
|
|
S 1
|
|
1 1.0540000 1.0000000
|
|
S 1
|
|
1 0.4118000 1.0000000
|
|
S 1
|
|
1 0.1552000 1.0000000
|
|
S 1
|
|
1 0.0546400 1.0000000
|
|
P 3
|
|
1 49.3300000 0.0055330
|
|
2 11.3700000 0.0379620
|
|
3 3.4350000 0.1490280
|
|
P 1
|
|
1 1.1820000 1.0000000
|
|
P 1
|
|
1 0.4173000 1.0000000
|
|
P 1
|
|
1 0.1428000 1.0000000
|
|
P 1
|
|
1 0.0440200 1.0000000
|
|
D 1
|
|
1 2.8370000 1.0000000
|
|
D 1
|
|
1 0.9680000 1.0000000
|
|
D 1
|
|
1 0.3350000 1.0000000
|
|
D 1
|
|
1 0.1110000 1.0000000
|
|
F 1
|
|
1 2.0270000 1.0000000
|
|
F 1
|
|
1 0.6850000 1.0000000
|
|
G 1
|
|
1 1.4270000 1.0000000
|
|
|
|
OXYGEN
|
|
S 9
|
|
1 61420.0000000 0.0000900
|
|
2 9199.0000000 0.0006980
|
|
3 2091.0000000 0.0036640
|
|
4 590.9000000 0.0152180
|
|
5 192.3000000 0.0524230
|
|
6 69.3200000 0.1459210
|
|
7 26.9700000 0.3052580
|
|
8 11.1000000 0.3985080
|
|
9 4.6820000 0.2169800
|
|
S 9
|
|
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
|
|
S 1
|
|
1 1.4280000 1.0000000
|
|
S 1
|
|
1 0.5547000 1.0000000
|
|
S 1
|
|
1 0.2067000 1.0000000
|
|
S 1
|
|
1 0.0695900 1.0000000
|
|
P 3
|
|
1 63.4200000 0.0060440
|
|
2 14.6600000 0.0417990
|
|
3 4.4590000 0.1611430
|
|
P 1
|
|
1 1.5310000 1.0000000
|
|
P 1
|
|
1 0.5302000 1.0000000
|
|
P 1
|
|
1 0.1750000 1.0000000
|
|
P 1
|
|
1 0.0534800 1.0000000
|
|
D 1
|
|
1 3.7750000 1.0000000
|
|
D 1
|
|
1 1.3000000 1.0000000
|
|
D 1
|
|
1 0.4440000 1.0000000
|
|
D 1
|
|
1 0.1540000 1.0000000
|
|
F 1
|
|
1 2.6660000 1.0000000
|
|
F 1
|
|
1 0.8590000 1.0000000
|
|
G 1
|
|
1 1.8460000 1.0000000
|
|
|
|
FLUORINE
|
|
S 9
|
|
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
|
|
S 9
|
|
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
|
|
6 85.6000000 -0.0380610
|
|
7 33.5500000 -0.0862390
|
|
8 13.9300000 -0.1558650
|
|
9 5.9150000 -0.1109140
|
|
S 1
|
|
1 1.8430000 1.0000000
|
|
S 1
|
|
1 0.7124000 1.0000000
|
|
S 1
|
|
1 0.2637000 1.0000000
|
|
S 1
|
|
1 0.0859400 1.0000000
|
|
P 3
|
|
1 80.3900000 0.0063470
|
|
2 18.6300000 0.0442040
|
|
3 5.6940000 0.1685140
|
|
P 1
|
|
1 1.9530000 1.0000000
|
|
P 1
|
|
1 0.6702000 1.0000000
|
|
P 1
|
|
1 0.2166000 1.0000000
|
|
P 1
|
|
1 0.0656800 1.0000000
|
|
D 1
|
|
1 5.0140000 1.0000000
|
|
D 1
|
|
1 1.7250000 1.0000000
|
|
D 1
|
|
1 0.5860000 1.0000000
|
|
D 1
|
|
1 0.2070000 1.0000000
|
|
F 1
|
|
1 3.5620000 1.0000000
|
|
F 1
|
|
1 1.1480000 1.0000000
|
|
G 1
|
|
1 2.3760000 1.0000000
|
|
|
|
NEON
|
|
S 9
|
|
1 99920.0000000 0.0000860
|
|
2 14960.0000000 0.0006690
|
|
3 3399.0000000 0.0035180
|
|
4 958.9000000 0.0146670
|
|
5 311.2000000 0.0509620
|
|
6 111.7000000 0.1437440
|
|
7 43.3200000 0.3045620
|
|
8 17.8000000 0.4001050
|
|
9 7.5030000 0.2186440
|
|
S 9
|
|
1 99920.0000000 -0.0000200
|
|
2 14960.0000000 -0.0001580
|
|
3 3399.0000000 -0.0008240
|
|
4 958.9000000 -0.0035000
|
|
5 311.2000000 -0.0122330
|
|
6 111.7000000 -0.0370170
|
|
7 43.3200000 -0.0861130
|
|
8 17.8000000 -0.1583810
|
|
9 7.5030000 -0.1142880
|
|
S 1
|
|
1 2.3370000 1.0000000
|
|
S 1
|
|
1 0.9001000 1.0000000
|
|
S 1
|
|
1 0.3301000 1.0000000
|
|
S 1
|
|
1 0.1054000 1.0000000
|
|
P 3
|
|
1 99.6800000 0.0065660
|
|
2 23.1500000 0.0459790
|
|
3 7.1080000 0.1734190
|
|
P 1
|
|
1 2.4410000 1.0000000
|
|
P 1
|
|
1 0.8339000 1.0000000
|
|
P 1
|
|
1 0.2662000 1.0000000
|
|
P 1
|
|
1 0.0817800 1.0000000
|
|
D 1
|
|
1 6.4710000 1.0000000
|
|
D 1
|
|
1 2.2130000 1.0000000
|
|
D 1
|
|
1 0.7470000 1.0000000
|
|
D 1
|
|
1 0.2730000 1.0000000
|
|
F 1
|
|
1 4.6570000 1.0000000
|
|
F 1
|
|
1 1.5240000 1.0000000
|
|
G 1
|
|
1 2.9830000 1.0000000
|
|
|
|
SODIUM
|
|
S 16
|
|
1 1224000.0000000 0.478894E-05
|
|
2 183200.0000000 0.372395E-04
|
|
3 41700.0000000 0.195831E-03
|
|
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
|
|
S 16
|
|
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
|
|
S 16
|
|
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
|
|
S 1
|
|
1 0.0699300 1.0000000
|
|
S 1
|
|
1 0.0328900 1.0000000
|
|
S 1
|
|
1 0.0161200 1.0000000
|
|
S 1
|
|
1 0.0050300 1.0000000
|
|
P 9
|
|
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
|
|
P 9
|
|
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
|
|
P 1
|
|
1 0.0752700 1.0000000
|
|
P 1
|
|
1 0.0312600 1.0000000
|
|
P 1
|
|
1 0.0134200 1.0000000
|
|
P 1
|
|
1 0.0077200 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 0.0210000 1.0000000
|
|
F 1
|
|
1 0.1912000 1.0000000
|
|
F 1
|
|
1 0.1036000 1.0000000
|
|
G 1
|
|
1 0.1722000 1.0000000
|
|
|
|
MAGNESIUM
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 1
|
|
1 0.1410000 1.0000000
|
|
S 1
|
|
1 0.0680800 1.0000000
|
|
S 1
|
|
1 0.0306300 1.0000000
|
|
S 1
|
|
1 0.0123900 1.0000000
|
|
P 9
|
|
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
|
|
P 9
|
|
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
|
|
P 1
|
|
1 0.1223000 1.0000000
|
|
P 1
|
|
1 0.0547600 1.0000000
|
|
P 1
|
|
1 0.0238800 1.0000000
|
|
P 1
|
|
1 0.0070600 1.0000000
|
|
D 1
|
|
1 0.3570000 1.0000000
|
|
D 1
|
|
1 0.1944000 1.0000000
|
|
D 1
|
|
1 0.1060000 1.0000000
|
|
D 1
|
|
1 0.0382000 1.0000000
|
|
F 1
|
|
1 0.3590000 1.0000000
|
|
F 1
|
|
1 0.1810000 1.0000000
|
|
G 1
|
|
1 0.3070000 1.0000000
|
|
|
|
ALUMINUM
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 1
|
|
1 0.2447000 1.0000000
|
|
S 1
|
|
1 0.1184000 1.0000000
|
|
S 1
|
|
1 0.0502100 1.0000000
|
|
S 1
|
|
1 0.0183000 1.0000000
|
|
P 8
|
|
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
|
|
P 8
|
|
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
|
|
P 1
|
|
1 0.2972000 1.0000000
|
|
P 1
|
|
1 0.1100000 1.0000000
|
|
P 1
|
|
1 0.0398900 1.0000000
|
|
P 1
|
|
1 0.0121000 1.0000000
|
|
D 1
|
|
1 1.970 1.0000000
|
|
D 1
|
|
1 0.437 1.0000000
|
|
D 1
|
|
1 0.195 1.0000000
|
|
D 1
|
|
1 0.080 1.0000000
|
|
D 1
|
|
1 0.0274000 1.0000000
|
|
F 1
|
|
1 0.4010000 1.0000000
|
|
F 1
|
|
1 0.1540000 1.0000000
|
|
G 1
|
|
1 0.3570000 1.0000000
|
|
|
|
SILICON
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 1
|
|
1 0.3599000 1.0000000
|
|
S 1
|
|
1 0.1699000 1.0000000
|
|
S 1
|
|
1 0.0706600 1.0000000
|
|
S 1
|
|
1 0.0275000 1.0000000
|
|
P 8
|
|
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
|
|
P 8
|
|
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
|
|
P 1
|
|
1 0.3988000 1.0000000
|
|
P 1
|
|
1 0.1533000 1.0000000
|
|
P 1
|
|
1 0.0572800 1.0000000
|
|
P 1
|
|
1 0.0200000 1.0000000
|
|
D 1
|
|
1 2.645 1.0000000
|
|
D 1
|
|
1 0.608 1.0000000
|
|
D 1
|
|
1 0.272 1.0000000
|
|
D 1
|
|
1 0.113 1.0000000
|
|
D 1
|
|
1 0.0414000 1.0000000
|
|
F 1
|
|
1 0.5410000 1.0000000
|
|
F 1
|
|
1 0.2120000 1.0000000
|
|
G 1
|
|
1 0.4610000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 13
|
|
1 615200.0000000 0.247450E-04
|
|
2 92120.0000000 0.192465E-03
|
|
3 20950.0000000 0.101202E-02
|
|
4 5920.0000000 0.427261E-02
|
|
5 1922.0000000 0.154161E-01
|
|
6 688.0000000 0.485976E-01
|
|
7 265.0000000 0.130060E+00
|
|
8 108.2000000 0.274514E+00
|
|
9 46.2200000 0.385402E+00
|
|
10 20.2300000 0.255934E+00
|
|
11 7.8590000 0.391237E-01
|
|
12 3.5470000 -0.368010E-02
|
|
13 1.5640000 0.208211E-02
|
|
S 13
|
|
1 615200.0000000 -0.672205E-05
|
|
2 92120.0000000 -0.522311E-04
|
|
3 20950.0000000 -0.275361E-03
|
|
4 5920.0000000 -0.116307E-02
|
|
5 1922.0000000 -0.424281E-02
|
|
6 688.0000000 -0.136114E-01
|
|
7 265.0000000 -0.385114E-01
|
|
8 108.2000000 -0.906643E-01
|
|
9 46.2200000 -0.166584E+00
|
|
10 20.2300000 -0.161447E+00
|
|
11 7.8590000 0.146781E+00
|
|
12 3.5470000 0.566682E+00
|
|
13 1.5640000 0.416433E+00
|
|
S 13
|
|
1 615200.0000000 0.184740E-05
|
|
2 92120.0000000 0.143380E-04
|
|
3 20950.0000000 0.757228E-04
|
|
4 5920.0000000 0.319205E-03
|
|
5 1922.0000000 0.116851E-02
|
|
6 688.0000000 0.374267E-02
|
|
7 265.0000000 0.106817E-01
|
|
8 108.2000000 0.252657E-01
|
|
9 46.2200000 0.479283E-01
|
|
10 20.2300000 0.477096E-01
|
|
11 7.8590000 -0.466525E-01
|
|
12 3.5470000 -0.234968E+00
|
|
13 1.5640000 -0.311337E+00
|
|
S 1
|
|
1 0.4888000 1.0000000
|
|
S 1
|
|
1 0.2266000 1.0000000
|
|
S 1
|
|
1 0.0933100 1.0000000
|
|
S 1
|
|
1 0.0354000 1.0000000
|
|
P 8
|
|
1 1367.0000000 0.421015E-03
|
|
2 324.0000000 0.360985E-02
|
|
3 104.6000000 0.189217E-01
|
|
4 39.3700000 0.705560E-01
|
|
5 16.2600000 0.188157E+00
|
|
6 7.0560000 0.338709E+00
|
|
7 3.1300000 0.381943E+00
|
|
8 1.3940000 0.195261E+00
|
|
P 8
|
|
1 1367.0000000 -0.100827E-03
|
|
2 324.0000000 -0.854499E-03
|
|
3 104.6000000 -0.457116E-02
|
|
4 39.3700000 -0.170327E-01
|
|
5 16.2600000 -0.475204E-01
|
|
6 7.0560000 -0.852786E-01
|
|
7 3.1300000 -0.109676E+00
|
|
8 1.3940000 -0.161181E-01
|
|
P 1
|
|
1 0.5179000 1.0000000
|
|
P 1
|
|
1 0.2032000 1.0000000
|
|
P 1
|
|
1 0.0769800 1.0000000
|
|
P 1
|
|
1 0.0272000 1.0000000
|
|
D 1
|
|
1 3.343 1.0000000
|
|
D 1
|
|
1 0.807 1.0000000
|
|
D 1
|
|
1 0.365 1.0000000
|
|
D 1
|
|
1 0.154 1.0000000
|
|
D 1
|
|
1 0.0570000 1.0000000
|
|
F 1
|
|
1 0.7030000 1.0000000
|
|
F 1
|
|
1 0.2800000 1.0000000
|
|
G 1
|
|
1 0.5970000 1.0000000
|
|
|
|
SULFUR
|
|
S 13
|
|
1 727800.0000000 0.236025E-04
|
|
2 109000.0000000 0.183482E-03
|
|
3 24800.0000000 0.964278E-03
|
|
4 7014.0000000 0.406537E-02
|
|
5 2278.0000000 0.146973E-01
|
|
6 814.7000000 0.465081E-01
|
|
7 313.4000000 0.125508E+00
|
|
8 127.7000000 0.268433E+00
|
|
9 54.4800000 0.384809E+00
|
|
10 23.8500000 0.265372E+00
|
|
11 9.4280000 0.437326E-01
|
|
12 4.2900000 -0.378807E-02
|
|
13 1.9090000 0.218083E-02
|
|
S 13
|
|
1 727800.0000000 -0.652179E-05
|
|
2 109000.0000000 -0.506631E-04
|
|
3 24800.0000000 -0.266833E-03
|
|
4 7014.0000000 -0.112601E-02
|
|
5 2278.0000000 -0.411186E-02
|
|
6 814.7000000 -0.132454E-01
|
|
7 313.4000000 -0.377004E-01
|
|
8 127.7000000 -0.898554E-01
|
|
9 54.4800000 -0.167098E+00
|
|
10 23.8500000 -0.169354E+00
|
|
11 9.4280000 0.127824E+00
|
|
12 4.2900000 0.564862E+00
|
|
13 1.9090000 0.431767E+00
|
|
S 13
|
|
1 727800.0000000 0.189406E-05
|
|
2 109000.0000000 0.146948E-04
|
|
3 24800.0000000 0.775460E-04
|
|
4 7014.0000000 0.326509E-03
|
|
5 2278.0000000 0.119686E-02
|
|
6 814.7000000 0.384799E-02
|
|
7 313.4000000 0.110539E-01
|
|
8 127.7000000 0.264645E-01
|
|
9 54.4800000 0.508771E-01
|
|
10 23.8500000 0.530030E-01
|
|
11 9.4280000 -0.425518E-01
|
|
12 4.2900000 -0.250853E+00
|
|
13 1.9090000 -0.333152E+00
|
|
S 1
|
|
1 0.6270000 1.0000000
|
|
S 1
|
|
1 0.2873000 1.0000000
|
|
S 1
|
|
1 0.1172000 1.0000000
|
|
S 1
|
|
1 0.0428000 1.0000000
|
|
P 8
|
|
1 1546.0000000 0.441183E-03
|
|
2 366.4000000 0.377571E-02
|
|
3 118.4000000 0.198360E-01
|
|
4 44.5300000 0.742063E-01
|
|
5 18.3800000 0.197327E+00
|
|
6 7.9650000 0.351851E+00
|
|
7 3.5410000 0.378687E+00
|
|
8 1.5910000 0.170931E+00
|
|
P 8
|
|
1 1546.0000000 -0.113110E-03
|
|
2 366.4000000 -0.958581E-03
|
|
3 118.4000000 -0.513471E-02
|
|
4 44.5300000 -0.192641E-01
|
|
5 18.3800000 -0.535980E-01
|
|
6 7.9650000 -0.960333E-01
|
|
7 3.5410000 -0.118183E+00
|
|
8 1.5910000 0.923194E-02
|
|
P 1
|
|
1 0.6205000 1.0000000
|
|
P 1
|
|
1 0.2420000 1.0000000
|
|
P 1
|
|
1 0.0901400 1.0000000
|
|
P 1
|
|
1 0.0317000 1.0000000
|
|
D 1
|
|
1 4.159 1.0000000
|
|
D 1
|
|
1 1.019 1.0000000
|
|
D 1
|
|
1 0.464 1.0000000
|
|
D 1
|
|
1 0.194 1.0000000
|
|
D 1
|
|
1 0.0722000 1.0000000
|
|
F 1
|
|
1 0.8690000 1.0000000
|
|
F 1
|
|
1 0.3350000 1.0000000
|
|
G 1
|
|
1 0.6830000 1.0000000
|
|
|
|
CHLORINE
|
|
S 13
|
|
1 834900.0000000 0.231688E-04
|
|
2 125000.0000000 0.180154E-03
|
|
3 28430.0000000 0.947782E-03
|
|
4 8033.0000000 0.400139E-02
|
|
5 2608.0000000 0.144629E-01
|
|
6 933.9000000 0.456586E-01
|
|
7 360.0000000 0.123248E+00
|
|
8 147.0000000 0.264369E+00
|
|
9 62.8800000 0.382989E+00
|
|
10 27.6000000 0.270934E+00
|
|
11 11.0800000 0.471404E-01
|
|
12 5.0750000 -0.371766E-02
|
|
13 2.2780000 0.219158E-02
|
|
S 13
|
|
1 834900.0000000 -0.649649E-05
|
|
2 125000.0000000 -0.504895E-04
|
|
3 28430.0000000 -0.266113E-03
|
|
4 8033.0000000 -0.112499E-02
|
|
5 2608.0000000 -0.410497E-02
|
|
6 933.9000000 -0.131987E-01
|
|
7 360.0000000 -0.375342E-01
|
|
8 147.0000000 -0.897233E-01
|
|
9 62.8800000 -0.167671E+00
|
|
10 27.6000000 -0.174763E+00
|
|
11 11.0800000 0.114909E+00
|
|
12 5.0750000 0.563618E+00
|
|
13 2.2780000 0.441606E+00
|
|
S 13
|
|
1 834900.0000000 0.196645E-05
|
|
2 125000.0000000 0.152620E-04
|
|
3 28430.0000000 0.806086E-04
|
|
4 8033.0000000 0.339960E-03
|
|
5 2608.0000000 0.124551E-02
|
|
6 933.9000000 0.399612E-02
|
|
7 360.0000000 0.114751E-01
|
|
8 147.0000000 0.275504E-01
|
|
9 62.8800000 0.532917E-01
|
|
10 27.6000000 0.571246E-01
|
|
11 11.0800000 -0.395201E-01
|
|
12 5.0750000 -0.264343E+00
|
|
13 2.2780000 -0.349291E+00
|
|
S 1
|
|
1 0.7775000 1.0000000
|
|
S 1
|
|
1 0.3527000 1.0000000
|
|
S 1
|
|
1 0.1431000 1.0000000
|
|
S 1
|
|
1 0.0519000 1.0000000
|
|
P 8
|
|
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
|
|
P 8
|
|
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
|
|
P 1
|
|
1 0.7207000 1.0000000
|
|
P 1
|
|
1 0.2839000 1.0000000
|
|
P 1
|
|
1 0.1060000 1.0000000
|
|
P 1
|
|
1 0.0376000 1.0000000
|
|
D 1
|
|
1 5.191 1.0000000
|
|
D 1
|
|
1 1.276 1.0000000
|
|
D 1
|
|
1 0.583 1.0000000
|
|
D 1
|
|
1 0.243 1.0000000
|
|
D 1
|
|
1 0.0912000 1.0000000
|
|
F 1
|
|
1 1.0890000 1.0000000
|
|
F 1
|
|
1 0.4230000 1.0000000
|
|
G 1
|
|
1 0.8270000 1.0000000
|
|
|
|
ARGON
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 13
|
|
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
|
|
S 1
|
|
1 0.9416000 1.0000000
|
|
S 1
|
|
1 0.4239000 1.0000000
|
|
S 1
|
|
1 0.1714000 1.0000000
|
|
S 1
|
|
1 0.0610000 1.0000000
|
|
P 8
|
|
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
|
|
P 8
|
|
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
|
|
P 1
|
|
1 0.8260000 1.0000000
|
|
P 1
|
|
1 0.3297000 1.0000000
|
|
P 1
|
|
1 0.1242000 1.0000000
|
|
P 1
|
|
1 0.0435000 1.0000000
|
|
D 1
|
|
1 6.315 1.0000000
|
|
D 1
|
|
1 1.562 1.0000000
|
|
D 1
|
|
1 0.715 1.0000000
|
|
D 1
|
|
1 0.297 1.0000000
|
|
D 1
|
|
1 0.1080000 1.0000000
|
|
F 1
|
|
1 1.3250000 1.0000000
|
|
F 1
|
|
1 0.5430000 1.0000000
|
|
G 1
|
|
1 1.0070000 1.0000000
|
|
$END |