%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_N_s_v3

0 1
 N	 2.424365000	 0.656669000	-0.401190000
 N	 1.562452000	 1.703911000	-0.540924000
 N	 1.227529000	-0.515937000	 1.483752000
 N	 0.164784000	 0.326892000	 1.639755000
 N	 0.841835000	-1.240920000	-0.917239000
 N	-0.276282000	-0.511558000	-1.193207000
 C	 2.278038000	 2.738913000	-0.958964000
 C	 3.636986000	 2.390125000	-1.106721000
 C	 3.678828000	 1.048555000	-0.737581000
 C	-0.077106000	 0.421788000	 2.949336000
 C	 0.824821000	-0.375877000	 3.676172000
 C	 1.636909000	-0.948787000	 2.699734000
 C	-0.909866000	-1.115568000	-2.198898000
 C	-0.214097000	-2.273175000	-2.592543000
 C	 0.895398000	-2.307671000	-1.749522000
 B	 1.895029000	-0.711246000	 0.092893000
 H	 2.781985000	-1.485946000	 0.183322000
 N	-1.838937000	 2.487153000	-0.451509000
 S	-3.450522000	 2.582476000	-0.352162000
 O	-3.409902000	 3.306929000	 0.956461000
 O	-4.071442000	 3.222053000	-1.517580000
 C	-4.212416000	 0.987807000	-0.141386000
 C	-5.342626000	 0.669994000	-0.898438000
 C	-3.661431000	 0.066288000	 0.757356000
 C	-5.916838000	-0.591446000	-0.754074000
 H	-5.754975000	 1.391456000	-1.594567000
 C	-4.243243000	-1.189207000	 0.881292000
 H	-2.789204000	 0.320508000	 1.346678000
 C	-5.378737000	-1.539483000	 0.129388000
 H	-6.794199000	-0.845294000	-1.341846000
 H	-3.813065000	-1.909441000	 1.571632000
 Cu	-0.648738000	 1.172891000	-0.061690000
 C	-6.014005000	-2.894362000	 0.295276000
 H	-6.642738000	-2.912122000	 1.194554000
 H	-6.647932000	-3.148447000	-0.558443000
 H	-5.256993000	-3.675823000	 0.414587000
 Br	-1.441497000	 1.522074000	 3.640477000
 Br	 0.914780000	-0.615343000	 5.540067000
 Br	 3.076155000	-2.131209000	 2.958729000
 Br	 1.463974000	 4.411831000	-1.270090000
 Br	 5.065513000	 3.481178000	-1.669434000
 Br	 5.176501000	-0.092146000	-0.688400000
 Br	-2.492513000	-0.415317000	-2.931487000
 Br	-0.677095000	-3.496215000	-3.945262000
 Br	 2.273909000	-3.586209000	-1.719032000

-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


