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

Cat_NH_d_v3_SP

0 2
 N	 1.738359000	-0.895091000	 1.315219000
 N	 0.399122000	-0.634292000	 1.334184000
 N	 2.156709000	-1.085761000	-1.168761000
 N	 0.860951000	-0.949003000	-1.566461000
 N	 2.478881000	 1.132050000	-0.009688000
 N	 1.255600000	 1.688118000	-0.245812000
 C	-0.104690000	-1.219167000	 2.421556000
 C	 0.907555000	-1.880964000	 3.138972000
 C	 2.061983000	-1.645499000	 2.394491000
 C	 0.742765000	-1.595772000	-2.718061000
 C	 1.967952000	-2.173878000	-3.106950000
 C	 2.841601000	-1.817508000	-2.082220000
 C	 1.441219000	 2.992918000	-0.448233000
 C	 2.806727000	 3.315858000	-0.340837000
 C	 3.425635000	 2.098425000	-0.064305000
 B	 2.629960000	-0.406353000	 0.140892000
 H	 3.758773000	-0.678456000	 0.357928000
 Cu	-0.407670000	 0.446430000	-0.219457000
 S	-3.197715000	 1.901163000	-0.411131000
 O	-2.684120000	 2.402098000	 0.871260000
 O	-3.514396000	 2.850297000	-1.493381000
 C	-4.634590000	 0.891308000	-0.097427000
 C	-4.925996000	 0.505274000	 1.213033000
 C	-5.431454000	 0.478323000	-1.170922000
 C	-6.030749000	-0.310665000	 1.446185000
 H	-4.304355000	 0.856431000	 2.028957000
 C	-6.528491000	-0.339951000	-0.918066000
 H	-5.204575000	 0.800955000	-2.182205000
 C	-6.844485000	-0.748377000	 0.388926000
 H	-6.269671000	-0.607881000	 2.463680000
 H	-7.153524000	-0.664594000	-1.745336000
 N	-2.086502000	 0.779827000	-0.976022000
 H	-2.378920000	 0.453510000	-1.899729000
 Br	-0.915388000	-1.669625000	-3.621677000
 Br	 2.341290000	-3.189397000	-4.648067000
 Br	 4.669141000	-2.239834000	-1.921915000
 Br	 5.260379000	 1.775760000	 0.195565000
 Br	 3.613512000	 5.005814000	-0.525845000
 Br	 0.005228000	 4.142072000	-0.838613000
 Br	 3.806294000	-2.242164000	 2.765976000
 Br	 0.742342000	-2.857708000	 4.738207000
 Br	-1.936987000	-1.115295000	 2.843584000
 C	-8.055403000	-1.605143000	 0.653125000
 H	-8.949670000	-0.978993000	 0.765800000
 H	-8.244962000	-2.296334000	-0.173695000
 H	-7.943116000	-2.184711000	 1.573900000

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

-Cu 0
def2

