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mirror of https://github.com/pfloos/quack synced 2024-10-31 19:23:52 +01:00
quack/basis/d-aug-cc-pv6z
2020-01-17 13:57:03 +01:00

506 lines
16 KiB
Plaintext

HYDROGEN
S 5
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2 254.0177120 0.0003720
3 54.6980390 0.0020940
4 15.0183440 0.0088630
5 4.91507800 0.0305400
S 1
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S 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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G 1
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H 1
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H 1
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H 1
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BORON
S 11
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3 7169.0000000 0.00023838
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5 662.5000000 0.00364496
6 239.2000000 0.01173628
7 93.2600000 0.03380702
8 38.6400000 0.08556593
9 16.7800000 0.18260322
10 7.5410000 0.30583760
11 3.4820000 0.34080347
S 11
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2 31500.0000000 -0.00000915
3 7169.0000000 -0.00004819
4 2030.0000000 -0.00020306
5 662.5000000 -0.00073917
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8 38.6400000 -0.01811594
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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 5
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5 2.2220000 0.06266872
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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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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G 1
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H 1
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H 1
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H 1
1 0.2880000 1.0000000
H 1
1 0.1430000 1.0000000
I 1
1 0.9847000 1.0000000
I 1
1 0.5000000 1.0000000
CARBON
S 11
1 312100.0000000 0.00000567
2 46740.0000000 0.00004410
3 10640.0000000 0.00023190
4 3013.0000000 0.00097897
5 982.8000000 0.00355163
6 354.8000000 0.01144061
7 138.4000000 0.03299855
8 57.3500000 0.08405347
9 24.9200000 0.18067613
10 11.2300000 0.30491140
11 5.2010000 0.34141570
S 11
1 312100.0000000 -0.00000121
2 46740.0000000 -0.00000939
3 10640.0000000 -0.00004947
4 3013.0000000 -0.00020857
5 982.8000000 -0.00076015
6 354.8000000 -0.00245469
7 138.4000000 -0.00720153
8 57.3500000 -0.01880742
9 24.9200000 -0.04325001
10 11.2300000 -0.08259733
11 5.2010000 -0.12857592
S 1
1 2.4260000 1.0000000
S 1
1 0.9673000 1.0000000
S 1
1 0.4456000 1.0000000
S 1
1 0.1971000 1.0000000
S 1
1 0.0863500 1.0000000
S 1
1 0.0354000 1.0000000
S 1
1 0.0145000 1.0000000
P 5
1 295.2000000 0.00014249
2 69.9800000 0.00122010
3 22.6400000 0.00633696
4 8.4850000 0.02351875
5 3.4590000 0.06990447
P 1
1 1.5040000 1.0000000
P 1
1 0.6783000 1.0000000
P 1
1 0.3087000 1.0000000
P 1
1 0.1400000 1.0000000
P 1
1 0.0617800 1.0000000
P 1
1 0.0237600 1.0000000
P 1
1 0.0091000 1.0000000
D 1
1 4.5420000 1.0000000
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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G 1
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H 1
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H 1
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H 1
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H 1
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I 1
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I 1
1 0.7760000 1.0000000
NITROGEN
S 11
1 432300.0000000 0.00000559
2 64700.0000000 0.00004351
3 14720.0000000 0.00022893
4 4170.0000000 0.00096502
5 1361.0000000 0.00350219
6 491.2000000 0.01129212
7 191.6000000 0.03261283
8 79.4100000 0.08329727
9 34.5300000 0.17998566
10 15.5800000 0.30500351
11 7.2320000 0.34115932
S 11
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2 64700.0000000 -0.00000958
3 14720.0000000 -0.00005051
4 4170.0000000 -0.00021264
5 1361.0000000 -0.00077534
6 491.2000000 -0.00250624
7 191.6000000 -0.00736529
8 79.4100000 -0.01930167
9 34.5300000 -0.04471738
10 15.5800000 -0.08606647
11 7.2320000 -0.13329627
S 1
1 3.3820000 1.0000000
S 1
1 1.3690000 1.0000000
S 1
1 0.6248000 1.0000000
S 1
1 0.2747000 1.0000000
S 1
1 0.1192000 1.0000000
S 1
1 0.0471400 1.0000000
S 1
1 0.0186000 1.0000000
P 5
1 415.9000000 0.00014841
2 98.6100000 0.00127634
3 31.9200000 0.00670242
4 12.0000000 0.02526170
5 4.9190000 0.07518943
P 1
1 2.1480000 1.0000000
P 1
1 0.9696000 1.0000000
P 1
1 0.4399000 1.0000000
P 1
1 0.1978000 1.0000000
P 1
1 0.0860300 1.0000000
P 1
1 0.0315000 1.0000000
P 1
1 0.0115000 1.0000000
D 1
1 6.7170000 1.0000000
D 1
1 2.8960000 1.0000000
D 1
1 1.2490000 1.0000000
D 1
1 0.5380000 1.0000000
D 1
1 0.2320000 1.0000000
D 1
1 0.0874000 1.0000000
D 1
1 0.0329000 1.0000000
F 1
1 3.8290000 1.0000000
F 1
1 1.7950000 1.0000000
F 1
1 0.8410000 1.0000000
F 1
1 0.3940000 1.0000000
F 1
1 0.1510000 1.0000000
F 1
1 0.0579000 1.0000000
G 1
1 3.8560000 1.0000000
G 1
1 1.7020000 1.0000000
G 1
1 0.7510000 1.0000000
G 1
1 0.3260000 1.0000000
G 1
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H 1
1 2.8750000 1.0000000
H 1
1 1.1700000 1.0000000
H 1
1 0.5870000 1.0000000
H 1
1 0.2950000 1.0000000
I 1
1 2.0990000 1.0000000
I 1
1 1.0410000 1.0000000
OXYGEN
S 11
1 570800.0000000 0.00000555
2 85480.0000000 0.00004311
3 19460.0000000 0.00022667
4 5512.0000000 0.00095637
5 1798.0000000 0.00347320
6 648.9000000 0.01119778
7 253.1000000 0.03238766
8 104.9000000 0.08285977
9 45.6500000 0.17958381
10 20.6200000 0.30522110
11 9.5870000 0.34089349
S 11
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2 85480.0000000 -0.00000977
3 19460.0000000 -0.00005148
4 5512.0000000 -0.00021696
5 1798.0000000 -0.00079162
6 648.9000000 -0.00255900
7 253.1000000 -0.00753313
8 104.9000000 -0.01978897
9 45.6500000 -0.04606288
10 20.6200000 -0.08919560
11 9.5870000 -0.13754216
S 1
1 4.4930000 1.0000000
S 1
1 1.8370000 1.0000000
S 1
1 0.8349000 1.0000000
S 1
1 0.3658000 1.0000000
S 1
1 0.1570000 1.0000000
S 1
1 0.0593500 1.0000000
S 1
1 0.0224000 1.0000000
P 5
1 525.6000000 0.00016664
2 124.6000000 0.00143336
3 40.3400000 0.00754762
4 15.1800000 0.02859456
5 6.2450000 0.08438858
P 1
1 2.7320000 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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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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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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G 1
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H 1
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H 1
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H 1
1 0.7480000 1.0000000
H 1
1 0.3720000 1.0000000
I 1
1 2.7730000 1.0000000
I 1
1 1.3450000 1.0000000