Rn GTH-PBE-q8
    2    6
     0.57000000    1    16.20061781
    3
     0.63480802    3    -0.58199405     0.80312797     0.29738605
                                       -0.55313531    -0.76784748
                                                       0.60946004
     0.64710877    2     0.16927880     0.30517348
                                       -0.36108613
     0.80634271    1     0.51103874
