# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519970 # # The current gradient in Eh/bohr # 0.000000009773 0.000000207326 0.000000451564 0.000099433721 -0.000000459326 0.000000273611 -0.000032618166 -0.000065629718 0.000066668309 -0.000033396983 -0.000024690189 -0.000090646633 -0.000033428344 0.000090571907 0.000023253149 # # The atomic numbers and current coordinates in Bohr # 6 2.0184922 0.1320357 0.0411923 1 4.0634786 0.1320373 0.0411913 1 1.3368371 -1.2210494 1.4146831 1 1.3368281 -0.3808997 -1.8173559 1 1.3368243 1.9980519 0.5262503