%mem=10MW #RHF/Gen H2 0 1 H 0.00 0.00 0.37072 H 0.00 0.00 -0.37072 H 0 S 3 1.00 3.42525091 0.154328970 0.623913730 0.535328140 0.168855400 0.444634540 ****