echo
start h2o_ub3lyp_cg

charge 1

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end

basis
  O library 6-31g*
  H library 6-31g*
end

dft
  mult 2
  cgmin
  xc b3lyp
end

task dft
