4
1
mirror of https://github.com/pfloos/quack synced 2024-11-14 18:13:59 +01:00
quack/examples/basis.C2H2.aug-cc-pvtz

133 lines
4.3 KiB
Plaintext

1 14
S 8
1 8236.0000000 0.0005310
2 1235.0000000 0.0041080
3 280.8000000 0.0210870
4 79.2700000 0.0818530
5 25.5900000 0.2348170
6 8.9970000 0.4344010
7 3.3190000 0.3461290
8 0.3643000 -0.0089830
S 8
1 8236.0000000 -0.0001130
2 1235.0000000 -0.0008780
3 280.8000000 -0.0045400
4 79.2700000 -0.0181330
5 25.5900000 -0.0557600
6 8.9970000 -0.1268950
7 3.3190000 -0.1703520
8 0.3643000 0.5986840
S 1
1 0.9059000 1.0000000
S 1
1 0.1285000 1.0000000
S 1
1 0.0440200 1.0000000
P 3
1 18.7100000 0.0140310
2 4.1330000 0.0868660
3 1.2000000 0.2902160
P 1
1 0.3827000 1.0000000
P 1
1 0.1209000 1.0000000
P 1
1 0.0356900 1.0000000
D 1
1 1.0970000 1.0000000
D 1
1 0.3180000 1.0000000
D 1
1 0.1000000 1.0000000
F 1
1 0.7610000 1.0000000
F 1
1 0.2680000 1.0000000
2 14
S 8
1 8236.0000000 0.0005310
2 1235.0000000 0.0041080
3 280.8000000 0.0210870
4 79.2700000 0.0818530
5 25.5900000 0.2348170
6 8.9970000 0.4344010
7 3.3190000 0.3461290
8 0.3643000 -0.0089830
S 8
1 8236.0000000 -0.0001130
2 1235.0000000 -0.0008780
3 280.8000000 -0.0045400
4 79.2700000 -0.0181330
5 25.5900000 -0.0557600
6 8.9970000 -0.1268950
7 3.3190000 -0.1703520
8 0.3643000 0.5986840
S 1
1 0.9059000 1.0000000
S 1
1 0.1285000 1.0000000
S 1
1 0.0440200 1.0000000
P 3
1 18.7100000 0.0140310
2 4.1330000 0.0868660
3 1.2000000 0.2902160
P 1
1 0.3827000 1.0000000
P 1
1 0.1209000 1.0000000
P 1
1 0.0356900 1.0000000
D 1
1 1.0970000 1.0000000
D 1
1 0.3180000 1.0000000
D 1
1 0.1000000 1.0000000
F 1
1 0.7610000 1.0000000
F 1
1 0.2680000 1.0000000
3 9
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000
4 9
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000