Xe GTH-PBE-q8
    2    6
     0.56000000    1     8.03636262
    3
     0.53049420    3     2.23202148     1.20035836    -0.99849824
                                       -3.17371348     2.57811136
                                                      -2.04631245
     0.58177483    2     0.79698181     0.59123264
                                       -0.69955590
     0.68554509    1     0.56018900
