sim/src/tests/singlebond_stretch/test_HS_CH3.xyzcmp


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HS_CH3.mmp
C -1.243000 -0.010000 0.000000
S 0.594000 0.043000 0.000000
H -1.579000 1.030000 0.000000
H -1.627000 -0.502000 0.896000
H -1.627000 -0.502000 -0.896000
H 0.797000 -1.290000 0.000000