# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519970 # # The current gradient in Eh/bohr # -0.000001468920 -0.000000015766 -0.000000679171 0.000099622835 -0.000000039416 0.000000149754 -0.000032673081 -0.000083238333 -0.000042977548 -0.000032742289 0.000078786602 -0.000050426802 -0.000032738545 0.000004506913 0.000093933767 # # The atomic numbers and current coordinates in Bohr # 6 2.0434415 0.0143618 -0.1089775 1 4.0884288 0.0143616 -0.1089783 1 1.3617823 -1.6987160 -0.9936655 1 1.3617815 1.6370645 -1.1501996 1 1.3617860 0.1047378 1.8169372