Po GTH-PBE-q6
    2    4
     0.59250000    1     8.13432566
    3
     0.80422357    3     0.32633408     0.10539986     0.52809414
                                        0.72287456    -1.36353322
                                                       1.08227094
     0.81703652    2     0.15801481     0.37530247
                                       -0.44406387
     0.89014943    1     0.46253238
