%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_t_v3

0 3
 N	 2.505509000	 0.789265000	-0.631868000
 N	 1.439948000	 1.632833000	-0.732700000
 N	 1.878695000	-0.390284000	 1.518185000
 N	 0.720838000	 0.277786000	 1.787343000
 N	 1.243147000	-1.396487000	-0.711950000
 N	-0.026314000	-0.905909000	-0.807771000
 C	 1.852449000	 2.718048000	-1.381788000
 C	 3.213966000	 2.605701000	-1.720569000
 C	 3.584296000	 1.357839000	-1.221095000
 C	 0.575597000	 0.301641000	 3.109303000
 C	 1.647404000	-0.359639000	 3.738772000
 C	 2.451077000	-0.782943000	 2.681713000
 C	-0.743663000	-1.794707000	-1.489851000
 C	 0.052219000	-2.895363000	-1.860357000
 C	 1.309949000	-2.594298000	-1.341373000
 B	 2.336653000	-0.596959000	 0.048823000
 H	 3.360576000	-1.186070000	 0.023623000
 N	-1.961854000	 1.885209000	 0.214927000
 S	-3.480959000	 2.467438000	 0.570695000
 O	-3.504714000	 2.746304000	 2.014999000
 O	-3.780329000	 3.542163000	-0.386836000
 C	-4.473171000	 1.045720000	 0.211350000
 C	-5.078323000	 0.932319000	-1.044827000
 C	-4.577947000	 0.030566000	 1.172354000
 C	-5.810364000	-0.216707000	-1.331912000
 H	-4.979340000	 1.728482000	-1.774579000
 C	-5.311526000	-1.107827000	 0.863358000
 H	-4.100134000	 0.137931000	 2.140170000
 C	-5.936382000	-1.251960000	-0.388597000
 H	-6.293722000	-0.313282000	-2.299826000
 H	-5.402440000	-1.900930000	 1.599846000
 Cu	-0.386018000	 0.999520000	 0.106300000
 C	-6.744670000	-2.483159000	-0.698625000
 H	-7.758665000	-2.383254000	-0.290734000
 H	-6.836450000	-2.643504000	-1.776377000
 H	-6.299442000	-3.374659000	-0.246648000
 Br	-0.911281000	 1.146895000	 3.898102000
 Br	 1.930697000	-0.614440000	 5.582350000
 Br	 4.067757000	-1.741585000	 2.776336000
 Br	 0.668269000	 4.138679000	-1.742842000
 Br	 4.287807000	 3.850395000	-2.637208000
 Br	 5.274578000	 0.536502000	-1.311093000
 Br	-2.575427000	-1.506656000	-1.823366000
 Br	-0.464520000	-4.423443000	-2.831150000
 Br	 2.879617000	-3.626432000	-1.455340000

-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


