summaryrefslogtreecommitdiff
path: root/sim/src/tests/heteroatom_organics/test_C3H6S.xyzcmp
blob: 56966cd3d28f34440c7e44afb208043a0b8d2b74 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
10
C3H6S.mmp
S -0.305000 1.622000 0.195000
C 1.075000 0.416000 -0.144000
C -1.182000 -0.008000 -0.008000
C 0.146000 -0.781000 0.150000
H 1.943000 0.534000 0.508000
H 1.395000 0.477000 -1.188000
H -1.948000 -0.198000 0.747000
H -1.624000 -0.093000 -1.004000
H 0.269000 -1.649000 -0.507000
H 0.269000 -1.111000 1.185000