%nprocshared=24 %mem=123GB %chk=ChloroTropone_1.chk #p opt=maxcyc=500 freq=noraman scrf=(smd,solvent=dichloroethane,read) nosymm pop=full geom=connectivity def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc) Title Card Required 0 1 C -0.00007200 -0.00069700 -0.00011400 C -0.00089200 -0.00096100 1.47018900 C 0.99944900 0.00050500 -0.91858500 C 1.28619400 -0.00126100 2.22214800 C 2.42146700 0.00187100 -0.73504100 C 2.57141100 0.00014700 1.77742900 C 3.09795800 0.00168400 0.44413700 H 3.32718400 -0.00015200 2.56624500 H 4.18842100 0.00281200 0.38993400 Cl 1.05048100 -0.00375800 3.94262000 O -1.06024200 -0.00119200 2.06723700 H 0.67289100 0.00054200 -1.96190500 H 3.01866400 0.00311200 -1.64910900 H -1.02499000 -0.00141500 -0.38012800 1 2 1.0 3 2.0 14 1.0 2 4 1.0 11 2.0 3 5 1.5 12 1.0 4 6 2.0 10 1.0 5 7 2.0 13 1.0 6 7 1.5 8 1.0 7 9 1.0 8 9 10 11 12 13 14 alpha=1.2