read mol pqr s7822gmc58.pqr end elec mg-auto dime 225 193 257 cglen 167.9787 119.0510 185.7352 fglen 118.8110 90.0300 129.2560 cgcent mol 1 fgcent mol 1 mol 1 lpbe bcfl sdh pdie 2.0000 sdie 78.5400 srfm smol chgm spl2 sdens 10.00 srad 1.40 swin 0.30 temp 298.15 calcenergy total calcforce no write pot dx s7822gmc58.pqr end print elecEnergy 1 end quit