%nprocshared=36
%mem=180GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=grid=ultrafine

Cat_NH_Si_t_v6_SP

0 3
 Cu	-0.655765000	-0.446295000	-1.626939000
 N	 1.304390000	-1.331790000	-2.555293000
 N	 2.443315000	-0.885112000	-1.953416000
 N	 0.345885000	 1.375046000	-1.447374000
 N	 1.641033000	 1.348103000	-1.019819000
 N	 0.209383000	-1.070060000	 0.168874000
 N	 1.518526000	-0.743866000	 0.386329000
 B	 2.349044000	 0.008759000	-0.694950000
 C	 1.675826000	-2.213850000	-3.473121000
 C	 3.078286000	-2.360199000	-3.500208000
 C	 3.523187000	-1.490634000	-2.509275000
 C	 0.016781000	 2.653465000	-1.633365000
 C	 1.099302000	 3.492760000	-1.318462000
 C	 2.111816000	 2.614852000	-0.937209000
 C	-0.200215000	-1.779061000	 1.222047000
 C	 0.840385000	-1.924078000	 2.156608000
 C	 1.913799000	-1.250347000	 1.577601000
 H	 3.431136000	 0.230149000	-0.276985000
 N	-1.924695000	-0.668700000	-2.997511000
 S	-3.568488000	-0.399353000	-3.114788000
 O	-4.121659000	-1.476253000	-3.958687000
 O	-3.835828000	 0.996162000	-3.511605000
 C	-4.132689000	-0.627207000	-1.434967000
 C	-4.789505000	-1.807296000	-1.092677000
 C	-3.956502000	 0.403091000	-0.504159000
 C	-5.279959000	-1.953901000	 0.206846000
 H	-4.924268000	-2.590446000	-1.830633000
 C	-4.444456000	 0.235084000	 0.787156000
 H	-3.459715000	 1.322853000	-0.791543000
 C	-5.118082000	-0.940643000	 1.161916000
 H	-5.802696000	-2.867178000	 0.477072000
 H	-4.310835000	 1.029940000	 1.515892000
 C	-5.636373000	-1.101596000	 2.568362000
 H	-4.813616000	-1.074124000	 3.292825000
 H	-6.319450000	-0.286130000	 2.831190000
 H	-6.168833000	-2.047901000	 2.695988000
 Br	-1.958375000	-2.436553000	 1.337052000
 Br	-1.672130000	 3.133602000	-2.290722000
 Br	 0.402382000	-3.099461000	-4.546660000
 Br	 4.114154000	-3.439545000	-4.643132000
 Br	 5.298472000	-1.141196000	-1.992363000
 Br	 3.647619000	-1.043290000	 2.278564000
 Br	 0.790854000	-2.816665000	 3.812549000
 Br	 1.180484000	 5.367818000	-1.440827000
 Br	 3.864029000	 3.050011000	-0.414206000
 H	-1.554718000	-0.681859000	-3.968842000
 Si	-0.635678000	 0.346845000	-6.077844000
 C	-1.915968000	 1.722437000	-6.271443000
 C	-0.471380000	-0.737369000	-7.616606000
 C	 1.021551000	 1.000691000	-5.494192000
 H	-2.860006000	 1.310908000	-6.643862000
 H	-2.127971000	 2.206525000	-5.314126000
 H	-1.572292000	 2.485451000	-6.982467000
 H	 0.295089000	-1.508287000	-7.489904000
 H	-1.419109000	-1.240190000	-7.838564000
 H	-0.199751000	-0.131076000	-8.491151000
 C	 1.128061000	 2.250853000	-4.848306000
 C	 2.202274000	 0.242397000	-5.644909000
 C	 2.355844000	 2.723328000	-4.382686000
 H	 0.243586000	 2.868435000	-4.718793000
 C	 3.429272000	 0.708348000	-5.172826000
 H	 2.164838000	-0.724347000	-6.139795000
 C	 3.510405000	 1.950902000	-4.537224000
 H	 2.413649000	 3.697025000	-3.905528000
 H	 4.323727000	 0.106023000	-5.304745000
 H	 4.465798000	 2.316211000	-4.171712000

-C -N -H -B -O -S -Br -Si 0
def2TZVP
****
-Cu 0
def2QZVP
****

-Cu 0
def2



