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

Cat_N_s_v1_SP

0 1
 Cu	-0.544729000	-0.527831000	-1.994973000
 N	 1.272585000	-1.387451000	-2.413483000
 N	 2.390765000	-0.910312000	-1.797680000
 N	 0.308278000	 1.337490000	-1.879671000
 N	 1.576428000	 1.454823000	-1.397061000
 N	 0.153687000	-0.669791000	 0.247220000
 N	 1.437797000	-0.253015000	 0.448291000
 B	 2.286501000	 0.229526000	-0.746236000
 C	 1.661131000	-2.316491000	-3.286790000
 C	 3.058450000	-2.472241000	-3.248567000
 C	 3.476993000	-1.553619000	-2.286540000
 C	-0.081725000	 2.543187000	-2.294558000
 C	 0.942535000	 3.484330000	-2.085723000
 C	 1.975753000	 2.743534000	-1.511579000
 C	-0.337501000	-0.980664000	 1.441365000
 C	 0.621094000	-0.775334000	 2.455121000
 C	 1.737947000	-0.307577000	 1.769895000
 H	 3.368028000	 0.541439000	-0.387469000
 N	-2.178706000	-0.636507000	-2.759843000
 S	-3.778346000	-0.783731000	-2.765424000
 O	-3.776726000	-2.061908000	-3.536668000
 O	-4.430021000	 0.418714000	-3.301785000
 C	-4.501361000	-1.108352000	-1.172522000
 C	-4.617064000	-2.426018000	-0.726074000
 C	-4.939907000	-0.031425000	-0.393619000
 C	-5.192163000	-2.663685000	 0.522190000
 H	-4.275771000	-3.248493000	-1.344692000
 C	-5.498351000	-0.290001000	 0.852964000
 H	-4.855153000	 0.985365000	-0.761739000
 C	-5.637529000	-1.605457000	 1.329774000
 H	-5.297444000	-3.686591000	 0.872102000
 H	-5.840029000	 0.538838000	 1.466551000
 C	-6.271688000	-1.861235000	 2.672409000
 H	-5.845268000	-1.206653000	 3.440080000
 H	-7.348184000	-1.654115000	 2.635225000
 H	-6.140024000	-2.899028000	 2.989889000
 Br	-2.110847000	-1.590688000	 1.623186000
 Br	-1.791587000	 2.808016000	-3.027849000
 Br	 0.421006000	-3.204630000	-4.391068000
 Br	 4.119486000	-3.646458000	-4.266441000
 Br	 5.234712000	-1.214156000	-1.710231000
 Br	 3.408670000	 0.188139000	 2.484412000
 Br	 0.435444000	-1.064102000	 4.307196000
 Br	 0.921997000	 5.321788000	-2.491667000
 Br	 3.663449000	 3.362070000	-0.958843000

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

-Cu 0
def2

