mrsf(nstate=3)/bhhlyp/6-31g namd(S1,scheme=BaeckAn) md(nstep=300,dt=0.5,temperature=300,seed=7)
geom="""
C      0.000000     0.000000     0.664311
C      0.000000     0.000000    -0.664311
H      0.000000     0.923944     1.237411
H      0.000000    -0.923944     1.237411
H      0.000000     0.923944    -1.237411
H      0.000000    -0.923944    -1.237411
"""