#P Becke3LYP/6-31G(d) scf=(tight) opt=tight

Becke3LYP/6-31G(d) opt ethanol Cs

0 1
C,0,0.4523310314,-0.0389802359,0.3203069539
H,0,0.4732652992,-0.0337761415,1.4227123686
H,0,1.4991484426,-0.0331993455,-0.0259620824
C,0,-0.2676077722,1.1987567942,-0.1890300527
H,0,0.2309624539,2.1082059568,0.1643758
H,0,-0.2790554743,1.2094764265,-1.2838574476
H,0,-1.3041205102,1.2089114594,0.1637175135
O,0,-0.2429528616,-1.180906289,-0.1725183165
H,0,0.2150831262,-1.9710273944,0.1514989731