nmrproject/TMS/orca_opt.xyz

20 lines
718 B
Plaintext

17
Si 0.000000 -0.000000 -0.000000
C 1.094446 1.094446 1.094446
H 1.749078 1.749078 0.482207
H 1.749078 0.482207 1.749078
H 0.482206 1.749078 1.749078
C -1.094446 -1.094446 1.094446
H -1.749078 -0.482207 1.749078
H -1.749078 -1.749078 0.482207
H -0.482207 -1.749078 1.749078
C 1.094446 -1.094446 -1.094446
H 0.482207 -1.749078 -1.749078
H 1.749078 -0.482207 -1.749078
H 1.749078 -1.749078 -0.482207
C -1.094446 1.094446 -1.094446
H -1.749078 0.482207 -1.749078
H -1.749078 1.749078 -0.482207
H -0.482207 1.749078 -1.749078