%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_HNSi_s_v1

0 1
 N	-3.176250000	 0.015280000	 1.326044000
 N	-1.933806000	 0.021389000	 1.894969000
 N	-2.499774000	 1.262124000	-0.789734000
 N	-1.149166000	 1.120787000	-0.946752000
 N	-2.820856000	-1.241675000	-0.824999000
 N	-2.408464000	-2.273659000	-0.036444000
 C	-2.103125000	-0.166154000	 3.203787000
 C	-3.467801000	-0.303320000	 3.516450000
 C	-4.109028000	-0.185900000	 2.285993000
 C	-0.724336000	 2.218930000	-1.567699000
 C	-1.784091000	 3.108587000	-1.820245000
 C	-2.897717000	 2.450856000	-1.300101000
 C	-2.104580000	-3.266148000	-0.863145000
 C	-2.305154000	-2.908220000	-2.213079000
 C	-2.771554000	-1.600010000	-2.132426000
 B	-3.342343000	 0.089680000	-0.209359000
 H	-4.485723000	 0.270597000	-0.483644000
 S	 2.600725000	 0.663013000	 1.901070000
 O	 1.966963000	 1.985070000	 1.990155000
 O	 2.578004000	-0.264318000	 3.037014000
 C	 4.281150000	 0.885697000	 1.348515000
 C	 5.290156000	 0.086627000	 1.887678000
 C	 4.552620000	 1.850521000	 0.374742000
 C	 6.591633000	 0.248799000	 1.420925000
 H	 5.057677000	-0.649832000	 2.646810000
 C	 5.859514000	 1.988300000	-0.086095000
 H	 3.764115000	 2.494048000	-0.002506000
 C	 6.894303000	 1.186238000	 0.421475000
 H	 7.382958000	-0.371849000	 1.830461000
 H	 6.080906000	 2.733658000	-0.844602000
 Cu	-0.265120000	 0.116419000	 0.741348000
 N	 1.800488000	-0.144399000	 0.595920000
 C	 8.298103000	 1.300349000	-0.113608000
 H	 8.460755000	 2.254342000	-0.622592000
 H	 9.038320000	 1.200507000	 0.686430000
 H	 8.493021000	 0.498449000	-0.837087000
 Br	 1.092801000	 2.431231000	-2.048076000
 Br	-1.723211000	 4.783792000	-2.678974000
 Br	-4.681023000	 3.049949000	-1.282177000
 Br	-3.283101000	-0.451682000	-3.538024000
 Br	-2.000498000	-3.934910000	-3.764108000
 Br	-1.474885000	-4.922974000	-0.196544000
 Br	-0.630387000	-0.233303000	 4.373772000
 Br	-4.248745000	-0.572736000	 5.208862000
 Br	-5.958134000	-0.282276000	 1.945348000
 H	 2.012903000	 0.400716000	-0.245914000
 C	 3.838674000	-2.394096000	 0.177315000
 C	 4.452660000	-3.160321000	 1.185110000
 C	 4.624296000	-1.979747000	-0.915678000
 C	 5.806067000	-3.497287000	 1.107366000
 H	 3.873431000	-3.494676000	 2.041915000
 C	 5.977110000	-2.310462000	-0.994928000
 H	 4.180373000	-1.388395000	-1.713314000
 C	 6.569528000	-3.071040000	 0.017930000
 H	 6.263445000	-4.089739000	 1.894869000
 H	 6.568695000	-1.977854000	-1.843350000
 H	 7.622782000	-3.330707000	-0.043290000
 C	 1.117495000	-2.836225000	 1.630840000
 H	 1.503595000	-2.526700000	 2.605399000
 H	 0.051366000	-2.589463000	 1.592392000
 H	 1.218872000	-3.921835000	 1.535602000
 C	 1.217459000	-2.069956000	-1.425694000
 H	 1.759408000	-1.474915000	-2.169497000
 H	 1.205264000	-3.108238000	-1.773553000
 H	 0.186041000	-1.708255000	-1.392515000
 Si	 2.023566000	-1.954852000	 0.261054000

-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


