# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519960 # # The current gradient in Eh/bohr # -0.000001468287 -0.000001452748 -0.000001409928 0.000099625376 0.000000596936 0.000000170656 -0.000032985992 -0.000054178347 0.000076588754 -0.000032654559 -0.000038682622 -0.000084843552 -0.000032516537 0.000093716782 0.000009494069 # # The atomic numbers and current coordinates in Bohr # 6 1.9696099 -0.1033438 -0.1365649 1 4.0145972 -0.1033340 -0.1365671 1 1.2879566 -1.2234273 1.4327440 1 1.2879485 -0.9023595 -1.8912376 1 1.2879498 1.8157567 0.0488109