%nprocshared=12
%mem=20GB
#p opt freq=NoRaman B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

Cat_NH_d_v1

0 2
 N	 2.039928000	-0.115671000	 0.238721000
 N	 1.691342000	 1.208013000	 0.218359000
 N	-0.146309000	-1.158552000	 0.905478000
 N	-0.707683000	 0.056958000	 1.176413000
 N	 0.519911000	-1.006174000	-1.575215000
 N	 0.144381000	 0.230402000	-2.007829000
 C	 2.728502000	 1.889831000	 0.702396000
 C	 3.782207000	 1.022542000	 1.048006000
 C	 3.293742000	-0.243033000	 0.736890000
 C	-1.371768000	-0.070868000	 2.317105000
 C	-1.283933000	-1.391294000	 2.810575000
 C	-0.484652000	-2.044020000	 1.879215000
 C	-0.080926000	 0.146126000	-3.320120000
 C	 0.129703000	-1.170034000	-3.768723000
 C	 0.512755000	-1.865078000	-2.621916000
 B	 1.012761000	-1.231562000	-0.119262000
 H	 1.535031000	-2.289061000	-0.052638000
 N	-1.754110000	 2.746244000	-0.922893000
 S	-3.379527000	 2.416618000	-1.207422000
 O	-4.180058000	 3.251387000	-0.293361000
 O	-3.633194000	 2.529097000	-2.656544000
 C	-3.541906000	 0.707638000	-0.729041000
 C	-3.018497000	-0.284709000	-1.563973000
 C	-4.187303000	 0.385067000	 0.461725000
 C	-3.083101000	-1.611969000	-1.157190000
 H	-2.571904000	-0.018691000	-2.513031000
 C	-4.261363000	-0.954372000	 0.845070000
 H	-4.610365000	 1.168372000	 1.078792000
 C	-3.694736000	-1.965951000	 0.058448000
 H	-2.664354000	-2.388095000	-1.791853000
 H	-4.755274000	-1.213706000	 1.776852000
 Cu	-0.284763000	 1.600856000	-0.536032000
 C	-3.749084000	-3.409584000	 0.485686000
 H	-4.094796000	-3.512566000	 1.517425000
 H	-4.431007000	-3.979184000	-0.157219000
 H	-2.763633000	-3.879743000	 0.404014000
 Br	 4.174001000	-1.892296000	 0.952623000
 Br	 5.464531000	 1.467424000	 1.765640000
 Br	 2.709225000	 3.768799000	 0.887039000
 Br	-0.057040000	-1.840345000	-5.516358000
 Br	-0.632413000	 1.633376000	-4.327300000
 Br	 0.944711000	-3.688830000	-2.480091000
 Br	 0.060188000	-3.845406000	 1.883776000
 Br	-2.073420000	-2.107370000	 4.362465000
 Br	-2.219348000	 1.400735000	 3.140388000
 H	-1.545439000	 3.575134000	-1.491812000

-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C -N -H -B -O -S -Si 0
6-31G(d,p)
****

-Cu -Br 0
LANL2DZ


