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qp2/data/basis/cc-pwcv5z

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Documentation in configure
2020-02-04 19:04:36 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: cc-pwCV5Z
! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
BORON
S 14
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14 0.0691300 0.0000780
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3 2328.0000000 -0.0001960
4 660.4000000 -0.0008240
5 216.2000000 -0.0029230
6 78.6000000 -0.0091380
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11 1.1750000 -0.0445650
12 0.4249000 0.3243450
13 0.1712000 0.5704140
14 0.0691300 0.2434440
S 1
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S 1
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S 1
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S 1
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P 8
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2 15.7100000 0.0064090
3 4.9360000 0.0280810
4 1.7700000 0.0921520
5 0.7008000 0.2241640
6 0.2901000 0.3699150
7 0.1211000 0.3744410
8 0.0497300 0.1390860
P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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H 1
1 0.8340000 1.0000000
CARBON
S 14
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2 14500.0000000 0.0001900
3 3300.0000000 0.0010000
4 935.8000000 0.0041830
5 306.2000000 0.0148590
6 111.3000000 0.0453010
7 43.9000000 0.1165040
8 18.4000000 0.2402490
9 8.0540000 0.3587990
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S 14
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3 3300.0000000 -0.0002130
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12 0.6333000 0.3490090
13 0.2545000 0.5587370
14 0.1019000 0.2281020
S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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P 8
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3 7.5710000 0.0316690
4 2.7320000 0.1040060
5 1.0850000 0.2416330
6 0.4496000 0.3719460
7 0.1876000 0.3542000
8 0.0760600 0.1315680
P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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H 1
1 1.2590000 1.0000000
NITROGEN
S 14
1 129200.0000000 0.0000250
2 19350.0000000 0.0001970
3 4404.0000000 0.0010320
4 1248.0000000 0.0043250
5 408.0000000 0.0153800
6 148.2000000 0.0468670
7 58.5000000 0.1201160
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12 0.8715000 0.0018310
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S 14
1 129200.0000000 -0.0000060
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11 2.1950000 -0.0072510
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P 8
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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H 1
1 1.7680000 1.0000000
OXYGEN
S 14
1 164200.0000000 0.0000260
2 24590.0000000 0.0002050
3 5592.0000000 0.0010760
4 1582.0000000 0.0045220
5 516.1000000 0.0161080
6 187.2000000 0.0490850
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8 31.2200000 0.2516860
9 13.8100000 0.3624200
10 6.2560000 0.2790510
11 2.7760000 0.0635520
12 1.1380000 0.0010630
13 0.4600000 0.0011440
14 0.1829000 -0.0000400
S 14
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7 73.9300000 -0.0304350
8 31.2200000 -0.0681470
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10 6.2560000 -0.1482600
11 2.7760000 0.0099050
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13 0.4600000 0.5368050
14 0.1829000 0.2026870
S 1
1 133.900 1.000000
S 1
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S 1
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S 1
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S 1
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S 1
1 1.1380000 1.0000000
S 1
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S 1
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P 8
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2 46.1600000 0.0073880
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4 5.2960000 0.1154310
5 2.0940000 0.2568030
6 0.8471000 0.3739380
7 0.3368000 0.3434470
8 0.1285000 0.1297060
P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
1 3.3500000 1.0000000
G 1
1 1.1890000 1.0000000
H 1
1 2.3190000 1.0000000
FLUORINE
S 14
1 211400.0000000 0.0000260
2 31660.0000000 0.0002010
3 7202.0000000 0.0010560
4 2040.0000000 0.0044320
5 666.4000000 0.0157660
6 242.0000000 0.0481120
7 95.5300000 0.1232320
8 40.2300000 0.2515190
9 17.7200000 0.3645250
10 8.0050000 0.2797660
11 3.5380000 0.0635450
12 1.4580000 0.0011110
13 0.5887000 0.0012580
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S 14
1 211400.0000000 -0.0000060
2 31660.0000000 -0.0000470
3 7202.0000000 -0.0002440
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5 666.4000000 -0.0036830
6 242.0000000 -0.0115130
7 95.5300000 -0.0306630
8 40.2300000 -0.0695720
9 17.7200000 -0.1239920
10 8.0050000 -0.1502140
11 3.5380000 0.0164600
12 1.4580000 0.3925500
13 0.5887000 0.5321640
14 0.2324000 0.1965240
S 1
1 162.845 1.000000
S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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P 8
1 241.9000000 0.0010020
2 57.1700000 0.0080540
3 18.1300000 0.0380480
4 6.6240000 0.1237790
5 2.6220000 0.2660600
6 1.0570000 0.3717960
7 0.4176000 0.3328900
8 0.1574000 0.1284910
P 1
1 209.293 1.000000
P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
1 18.333 1.000000
D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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H 1
1 2.9950000 1.0000000
NEON
S 14
1 262700.0000000 0.0000260
2 39350.0000000 0.0002000
3 8955.0000000 0.0010500
4 2538.0000000 0.0044000
5 829.9000000 0.0156490
6 301.5000000 0.0477580
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8 50.0000000 0.2524830
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11 4.3270000 0.0616510
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S 14
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3 8955.0000000 -0.0002470
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5 829.9000000 -0.0037110
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8 50.0000000 -0.0709720
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11 4.3270000 0.0246660
12 1.8040000 0.3996120
13 0.7288000 0.5266160
14 0.2867000 0.1908540
S 1
1 195.256 1.000000
S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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P 8
1 299.1000000 0.0010380
2 70.7300000 0.0083750
3 22.4800000 0.0396930
4 8.2460000 0.1280560
5 3.2690000 0.2703250
6 1.3150000 0.3709630
7 0.5158000 0.3284990
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P 1
1 250.919 1.000000
P 1
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P 1
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P 1
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P 1
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P 1
1 1.3150000 1.0000000
P 1
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P 1
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D 1
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D 1
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D 1
1 23.115 1.000000
D 1
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D 1
1 3.8440000 1.0000000
D 1
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D 1
1 0.5870000 1.0000000
F 1
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F 1
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F 1
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F 1
1 2.7380000 1.0000000
F 1
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G 1
1 24.973 1.000000
G 1
1 5.4600000 1.0000000
G 1
1 1.8800000 1.0000000
H 1
1 3.7760000 1.0000000
ALUMINUM
S 20
1 3269000.0000000 0.213962E-05
2 489400.0000000 0.166264E-04
3 111400.0000000 0.875168E-04
4 31560.0000000 0.368990E-03
5 10320.0000000 0.133903E-02
6 3731.0000000 0.435636E-02
7 1456.0000000 0.128955E-01
8 604.1000000 0.348201E-01
9 263.5000000 0.843530E-01
10 119.8000000 0.175907E+00
11 56.3200000 0.292091E+00
12 27.1900000 0.328220E+00
13 13.2600000 0.186927E+00
14 6.0520000 0.310430E-01
15 2.9810000 -0.508922E-03
16 1.4760000 0.148836E-02
17 0.7334000 -0.278241E-03
18 0.2447000 0.118752E-03
19 0.1088000 -0.661500E-04
20 0.0467200 0.175954E-04
S 20
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6 3731.0000000 -0.113836E-02
7 1456.0000000 -0.338744E-02
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9 263.5000000 -0.233023E-01
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14 6.0520000 0.108091E+00
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16 1.4760000 0.457214E+00
17 0.7334000 0.175938E+00
18 0.2447000 0.770610E-02
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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P 12
1 1461.0000000 0.208613E-03
2 346.2000000 0.181005E-02
3 112.2000000 0.973433E-02
4 42.5100000 0.378266E-01
5 17.7200000 0.110898E+00
6 7.8520000 0.234295E+00
7 3.5710000 0.345245E+00
8 1.6370000 0.331430E+00
9 0.7382000 0.147064E+00
10 0.2577000 0.121411E-01
11 0.0977300 -0.871639E-03
12 0.0369000 0.437957E-03
P 1
1 42.5100000 1.0000000
P 1
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P 1
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P 1
1 3.5710000 1.0000000
P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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G 1
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H 1
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H 1
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SILICON
S 20
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2 591100.0000000 0.158394E-04
3 134500.0000000 0.833590E-04
4 38120.0000000 0.351361E-03
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7 1758.0000000 0.123030E-01
8 729.1000000 0.333102E-01
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19 0.1500000 -0.789446E-04
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S 20
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6 4504.0000000 -0.111061E-02
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8 729.1000000 -0.911602E-02
9 318.0000000 -0.228790E-01
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14 7.3960000 0.946963E-01
15 3.6610000 0.414036E+00
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18 0.3393000 0.843895E-02
19 0.1500000 -0.998067E-03
20 0.0643800 0.362096E-03
S 1
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S 1
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P 12
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2 421.8000000 0.174937E-02
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4 51.8100000 0.372313E-01
5 21.6000000 0.110763E+00
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10 0.3500000 0.103300E-01
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12 0.0533800 0.265809E-03
P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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P 12
1 2010.0000000 0.215915E-03
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3 154.4000000 0.101742E-01
4 58.5100000 0.399856E-01
5 24.4000000 0.118563E+00
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P 1
1 58.5100000 1.0000000
P 1
1 24.4000000 1.0000000
P 1
1 10.8000000 1.0000000
P 1
1 4.9130000 1.0000000
P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
1 2.5040000 1.0000000
F 1
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F 1
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F 1
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G 1
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G 1
1 2.6540000 1.0000000
G 1
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G 1
1 0.4120000 1.0000000
H 1
1 2.7040000 1.0000000
H 1
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SULFUR
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1 5481000.0000000 0.189338E-05
2 820600.0000000 0.147211E-04
3 186700.0000000 0.775084E-04
4 52880.0000000 0.327224E-03
5 17250.0000000 0.119365E-02
6 6226.0000000 0.388393E-02
7 2429.0000000 0.115336E-01
8 1007.0000000 0.312748E-01
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16 2.5530000 0.168855E-02
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19 0.2411000 -0.997734E-04
20 0.1035000 0.209020E-04
S 20
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6 6226.0000000 -0.107782E-02
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8 1007.0000000 -0.887217E-02
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17 1.2820000 0.156862E+00
18 0.5450000 0.788814E-02
19 0.2411000 0.393533E-03
20 0.1035000 0.223757E-03
S 1
1 45.3400000 1.0000000
S 1
1 22.1500000 1.0000000
S 1
1 10.3400000 1.0000000
S 1
1 5.1190000 1.0000000
S 1
1 2.5530000 1.0000000
S 1
1 1.2820000 1.0000000
S 1
1 0.5450000 1.0000000
S 1
1 0.2411000 1.0000000
S 1
1 0.1035000 1.0000000
P 12
1 2200.0000000 0.239049E-03
2 521.4000000 0.207686E-02
3 169.0000000 0.112363E-01
4 64.0500000 0.440690E-01
5 26.7200000 0.129168E+00
6 11.8300000 0.269083E+00
7 5.3780000 0.378611E+00
8 2.4820000 0.296779E+00
9 1.1160000 0.779676E-01
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P 1
1 64.0500000 1.0000000
P 1
1 26.7200000 1.0000000
P 1
1 11.8300000 1.0000000
P 1
1 5.3780000 1.0000000
P 1
1 2.4820000 1.0000000
P 1
1 1.1160000 1.0000000
P 1
1 0.4848000 1.0000000
P 1
1 0.2006000 1.0000000
P 1
1 0.0795100 1.0000000
D 1
1 45.4580000 1.0000000
D 1
1 21.0130000 1.0000000
D 1
1 9.7130000 1.0000000
D 1
1 4.4900000 1.0000000
D 1
1 3.2030000 1.0000000
D 1
1 1.2810000 1.0000000
D 1
1 0.5120000 1.0000000
D 1
1 0.2050000 1.0000000
F 1
1 20.4850000 1.0000000
F 1
1 7.8370000 1.0000000
F 1
1 2.9980000 1.0000000
F 1
1 1.0960000 1.0000000
F 1
1 0.5290000 1.0000000
F 1
1 0.2550000 1.0000000
G 1
1 17.1010000 1.0000000
G 1
1 3.1540000 1.0000000
G 1
1 1.0710000 1.0000000
G 1
1 0.4630000 1.0000000
H 1
1 3.2310000 1.0000000
H 1
1 0.8720000 1.0000000
CHLORINE
S 20
1 6410000.0000000 0.181350E-05
2 959600.0000000 0.141118E-04
3 218300.0000000 0.742406E-04
4 61810.0000000 0.314131E-03
5 20140.0000000 0.114642E-02
6 7264.0000000 0.373888E-02
7 2832.0000000 0.110946E-01
8 1175.0000000 0.301152E-01
9 512.6000000 0.739145E-01
10 233.0000000 0.158258E+00
11 109.5000000 0.274753E+00
12 52.8600000 0.334066E+00
13 25.8400000 0.217589E+00
14 12.1700000 0.457278E-01
15 6.0300000 -0.134739E-03
16 3.0120000 0.163933E-02
17 1.5110000 -0.522212E-03
18 0.6604000 0.180648E-03
19 0.2926000 -0.999312E-04
20 0.1254000 0.192175E-04
S 20
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5 20140.0000000 -0.321742E-03
6 7264.0000000 -0.105277E-02
7 2832.0000000 -0.314183E-02
8 1175.0000000 -0.866363E-02
9 512.6000000 -0.219353E-01
10 233.0000000 -0.502584E-01
11 109.5000000 -0.995414E-01
12 52.8600000 -0.157647E+00
13 25.8400000 -0.146024E+00
14 12.1700000 0.692230E-01
15 6.0300000 0.430412E+00
16 3.0120000 0.490802E+00
17 1.5110000 0.158390E+00
18 0.6604000 0.839885E-02
19 0.2926000 0.768484E-03
20 0.1254000 0.227146E-03
S 1
1 52.8600000 1.0000000
S 1
1 25.8400000 1.0000000
S 1
1 12.1700000 1.0000000
S 1
1 6.0300000 1.0000000
S 1
1 3.0120000 1.0000000
S 1
1 1.5110000 1.0000000
S 1
1 0.6604000 1.0000000
S 1
1 0.2926000 1.0000000
S 1
1 0.1254000 1.0000000
P 12
1 2548.0000000 0.235702E-03
2 603.7000000 0.205158E-02
3 195.6000000 0.111543E-01
4 74.1500000 0.439816E-01
5 30.9400000 0.129994E+00
6 13.6900000 0.272959E+00
7 6.2290000 0.383690E+00
8 2.8780000 0.291870E+00
9 1.2820000 0.704464E-01
10 0.5641000 0.128761E-02
11 0.2348000 0.182623E-02
12 0.0931200 0.199013E-04
P 1
1 74.1500000 1.0000000
P 1
1 30.9400000 1.0000000
P 1
1 13.6900000 1.0000000
P 1
1 6.2290000 1.0000000
P 1
1 2.8780000 1.0000000
P 1
1 1.2820000 1.0000000
P 1
1 0.5641000 1.0000000
P 1
1 0.2348000 1.0000000
P 1
1 0.0931200 1.0000000
D 1
1 54.6490000 1.0000000
D 1
1 25.7700000 1.0000000
D 1
1 12.1520000 1.0000000
D 1
1 5.7310000 1.0000000
D 1
1 3.7810000 1.0000000
D 1
1 1.5290000 1.0000000
D 1
1 0.6180000 1.0000000
D 1
1 0.2500000 1.0000000
F 1
1 24.7740000 1.0000000
F 1
1 9.4950000 1.0000000
F 1
1 3.6390000 1.0000000
F 1
1 1.3450000 1.0000000
F 1
1 0.6560000 1.0000000
F 1
1 0.3200000 1.0000000
G 1
1 20.3680000 1.0000000
G 1
1 3.7560000 1.0000000
G 1
1 1.3020000 1.0000000
G 1
1 0.5560000 1.0000000
H 1
1 3.8360000 1.0000000
H 1
1 1.0530000 1.0