echo title "VS98/6-31+G* h2o gradient " start h2o geometry O -0.091502 -0.000000 -0.071590 H -0.108430 -0.000000 0.892753 H 0.840442 0.000000 -0.320034 end basis * library 6-31+G* end dft xc vs98 mult 1 grid fine end task dft gradient