# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519980 # # The current gradient in Eh/bohr # -0.000000408709 -0.000000341181 -0.000000003239 -0.000003240340 0.000000142461 -0.000000050001 0.000001145952 0.000001906967 -0.000002511868 0.000001237903 0.000001306725 0.000002824023 0.000001265194 -0.000003014973 -0.000000258915 # # The atomic numbers and current coordinates in Bohr # 6 1.9735191 0.1551682 0.0678978 1 4.0185060 0.1551840 0.0678980 1 1.2918650 -0.9719763 1.6321424 1 1.2918649 -0.6359402 -1.6903579 1 1.2918469 2.0734103 0.2619089