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qp2/data/basis/cc-pv5z_ames
2019-01-25 11:39:31 +01:00

283 lines
11 KiB
Plaintext

TITANIUM
S 17
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2 794951.6500000 0.0000340
3 180907.5600000 0.0001800
4 51241.9330000 0.0007590
5 16717.4490000 0.0027570
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14 9.4257160 -0.0021380
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14 9.4257160 0.5384640
15 4.6052430 0.4357080
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17 0.9800320 -0.0024360
S 16
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3 51241.9330000 0.0000810
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5 6035.2659000 0.0009510
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7 976.1464600 0.0076020
8 425.4356300 0.0185920
9 193.0467700 0.0390850
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13 9.4257160 -0.3180890
14 4.6052430 -0.4058270
15 2.0378340 0.1704320
16 0.9800320 0.6975960
S 1
1 0.4456250 1.0000000
S 1
1 0.1064170 1.0000000
S 1
1 0.0525710 1.0000000
S 1
1 0.0243570 1.0000000
P 10
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2 1894.4515000 0.0007770
3 615.1874800 0.0044040
4 234.9274100 0.0186640
5 99.2137530 0.0620720
6 44.9161400 0.1590770
7 21.2497170 0.2969700
8 10.3304580 0.3688010
9 5.1049800 0.2348260
10 2.4406900 0.0493560
P 10
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3 615.1874800 -0.0014820
4 234.9274100 -0.0063570
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P 1
1 1.1512050 1.0000000
P 1
1 0.5295560 1.0000000
P 1
1 0.2211900 1.0000000
P 1
1 0.0880000 1.0000000
P 1
1 0.0350000 1.0000000
P 1
1 0.0140000 1.0000000
D 4
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4 3.9619330 0.1581680
D 1
1 1.6892690 1.0000000
D 1
1 0.7156710 1.0000000
D 1
1 0.2938110 1.0000000
D 1
1 0.1108310 1.0000000
D 1
1 0.0440000 1.0000000
F 1
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F 1
1 1.2324800 1.0000000
F 1
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F 1
1 0.1380440 1.0000000
G 1
1 2.5336800 1.0000000
G 1
1 0.8160000 1.0000000
G 1
1 0.2628020 1.0000000
H 1
1 1.8434270 1.0000000
H 1
1 0.4988980 1.0000000
I 1
1 0.7400000 1.0000000
IRON
S 18
1 4316265.3000000 0.0000090
2 646342.4200000 0.0000670
3 147089.7300000 0.0003540
4 41661.5220000 0.0014940
5 13590.7650000 0.0054110
6 4905.7500000 0.0173530
7 1912.7458000 0.0495400
8 792.6043400 0.1230340
9 344.8064800 0.2492910
10 155.8998900 0.3585690
11 72.2309080 0.2774790
12 32.7250650 0.0672010
13 15.6676220 -0.0011550
14 7.5034830 0.0019310
15 3.3122230 -0.0008930
16 1.5584710 0.0003850
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18 0.1467570 0.0000560
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12 32.7250650 0.0439680
13 15.6676220 0.5154530
14 7.5034830 0.5051630
15 3.3122230 0.0923750
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S 18
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5 13590.7650000 0.0006110
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9 344.8064800 0.0352100
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12 32.7250650 -0.0187860
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16 1.5584710 0.7292350
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18 0.1467570 0.0164900
S 17
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5 4905.7500000 0.0004250
6 1912.7458000 0.0012420
7 792.6043400 0.0032840
8 344.8064800 0.0075530
9 155.8998900 0.0142720
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11 32.7250650 -0.0040380
12 15.6676220 -0.0696300
13 7.5034830 -0.1100960
14 3.3122230 0.0384720
15 1.5584710 0.2262400
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17 0.1467570 -0.3198270
S 1
1 0.0705830 1.0000000
S 1
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P 9
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3 593.6279500 0.0086390
4 226.2053600 0.0354820
5 95.2614540 0.1108050
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7 20.0497130 0.3816690
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P 9
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2 1829.1258000 -0.0005620
3 593.6279500 -0.0031560
4 226.2053600 -0.0131090
5 95.2614540 -0.0422830
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7 20.0497130 -0.1620460
8 9.6208850 -0.1149630
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P 1
1 2.1135000 1.0000000
P 1
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P 1
1 0.3912430 1.0000000
P 1
1 0.1564800 1.0000000
P 1
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P 1
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D 5
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3 24.7731370 0.0365040
4 10.4361400 0.1110340
5 4.6796530 0.2325450
D 1
1 2.1256230 1.0000000
D 1
1 0.9452420 1.0000000
D 1
1 0.4026850 1.0000000
D 1
1 0.1566510 1.0000000
D 1
1 0.0626600 1.0000000
F 1
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F 1
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F 1
1 0.8828330 1.0000000
F 1
1 0.3033790 1.0000000
G 1
1 5.7133720 1.0000000
G 1
1 1.9070000 1.0000000
G 1
1 0.6365150 1.0000000
H 1
1 4.3197450 1.0000000
H 1
1 1.3190060 1.0000000
I 1
1 3.2100000 1.0000000