| 1 |
begin ShapeInfo |
| 2 |
#name mass I_xx I_yy I_zz |
| 3 |
samples/ethylBenzene_RB_0 106.165 410.762 338.759 111.218 |
| 4 |
end ShapeInfo |
| 5 |
|
| 6 |
begin ContactFunctions |
| 7 |
#l m sin or cos coeff (Ang) |
| 8 |
0 0 cos 6.0085 |
| 9 |
1 0 cos 0.394919 |
| 10 |
2 0 cos 2.82267 |
| 11 |
2 1 cos -0.100458 |
| 12 |
2 2 cos -0.527139 |
| 13 |
3 1 cos 0.355331 |
| 14 |
3 2 cos 0.170143 |
| 15 |
4 0 cos -0.156938 |
| 16 |
6 0 cos 0.516559 |
| 17 |
7 0 cos 0.0635204 |
| 18 |
end ContactFunctions |
| 19 |
|
| 20 |
begin RangeFunctions |
| 21 |
#l m sin or cos coeff (Ang) |
| 22 |
0 0 cos 3.88764 |
| 23 |
1 1 cos 0.319314 |
| 24 |
2 0 cos -0.404484 |
| 25 |
2 1 cos 0.0644329 |
| 26 |
2 1 sin 0.0511127 |
| 27 |
2 2 cos 0.247505 |
| 28 |
3 0 cos -0.0949118 |
| 29 |
3 1 cos -0.129815 |
| 30 |
3 2 cos -0.0405526 |
| 31 |
4 0 cos -0.153572 |
| 32 |
4 1 sin -0.0442154 |
| 33 |
5 0 cos 0.409055 |
| 34 |
6 0 cos 0.0911014 |
| 35 |
6 1 cos 0.0447591 |
| 36 |
end RangeFunctions |
| 37 |
|
| 38 |
begin StrengthFunctions |
| 39 |
#l m sin or cos coeff (kcal/mol) |
| 40 |
0 0 cos 1.44163 |
| 41 |
1 0 cos -0.30813 |
| 42 |
1 1 cos 0.0664078 |
| 43 |
2 0 cos -1.29737 |
| 44 |
2 1 cos 0.159284 |
| 45 |
2 2 cos 0.527609 |
| 46 |
3 0 cos 0.51455 |
| 47 |
3 1 cos -0.269971 |
| 48 |
3 2 cos -0.135995 |
| 49 |
4 0 cos 0.676102 |
| 50 |
4 1 cos -0.040923 |
| 51 |
4 2 cos -0.0701629 |
| 52 |
5 0 cos -0.235968 |
| 53 |
5 1 cos 0.132981 |
| 54 |
6 0 cos -0.742867 |
| 55 |
6 2 cos 0.0150739 |
| 56 |
7 0 cos -0.0297167 |
| 57 |
7 1 cos -0.107851 |
| 58 |
end StrengthFunctions |
