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

rigid_step_012_SP

0 3
 Cu	-0.506662000	-0.380045000	-1.804527000
 N	 1.408086000	-1.248833000	-2.571489000
 N	 2.546733000	-0.784622000	-1.985247000
 N	 0.403410000	 1.473975000	-1.469398000
 N	 1.715331000	 1.463753000	-1.094392000
 N	 0.327881000	-0.994793000	 0.097371000
 N	 1.616292000	-0.612922000	 0.342470000
 B	 2.440115000	 0.137048000	-0.744072000
 C	 1.768268000	-2.199885000	-3.422428000
 C	 3.167046000	-2.373880000	-3.422689000
 C	 3.618643000	-1.449098000	-2.484987000
 C	 0.044265000	 2.748573000	-1.615479000
 C	 1.126525000	 3.603326000	-1.339221000
 C	 2.168364000	 2.737474000	-1.013133000
 C	-0.079110000	-1.694729000	 1.152808000
 C	 0.940661000	-1.783286000	 2.119542000
 C	 2.001583000	-1.079508000	 1.554763000
 H	 3.520207000	 0.377655000	-0.330285000
 N	-1.888742000	-0.571313000	-3.037794000
 S	-3.537284000	-0.376013000	-3.174210000
 O	-4.042923000	-1.442523000	-4.059037000
 O	-3.837769000	 1.025928000	-3.522956000
 C	-4.113435000	-0.677126000	-1.511324000
 C	-4.683944000	-1.909534000	-1.194654000
 C	-4.017431000	 0.346768000	-0.560829000
 C	-5.178892000	-2.110510000	 0.095023000
 H	-4.755711000	-2.687078000	-1.947309000
 C	-4.510106000	 0.124624000	 0.719408000
 H	-3.579615000	 1.302113000	-0.827116000
 C	-5.101934000	-1.102494000	 1.067142000
 H	-5.640349000	-3.061761000	 0.344967000
 H	-4.443681000	 0.915235000	 1.462012000
 C	-5.625606000	-1.320783000	 2.463230000
 H	-4.806892000	-1.304205000	 3.192951000
 H	-6.323110000	-0.525817000	 2.749526000
 H	-6.141962000	-2.279950000	 2.555844000
 Br	-1.816765000	-2.414922000	 1.220131000
 Br	-1.693362000	 3.213054000	-2.162971000
 Br	 0.479761000	-3.123561000	-4.441071000
 Br	 4.190693000	-3.542947000	-4.485690000
 Br	 5.393935000	-1.099050000	-1.968218000
 Br	 3.708348000	-0.785782000	 2.293783000
 Br	 0.881351000	-2.647414000	 3.791757000
 Br	 1.172977000	 5.481880000	-1.436335000
 Br	 3.935532000	 3.194223000	-0.561069000
 H	-1.370170000	-0.284496000	-4.437667000
 Si	-0.832809000	 0.422659000	-5.801772000
 C	-1.987329000	 1.878455000	-6.067117000
 C	-0.919371000	-0.832988000	-7.196316000
 C	 0.913022000	 0.965316000	-5.386619000
 H	-3.005693000	 1.526271000	-6.255858000
 H	-2.022817000	 2.528209000	-5.189047000
 H	-1.658938000	 2.471933000	-6.929297000
 H	-0.164577000	-1.618347000	-7.103040000
 H	-1.905458000	-1.309489000	-7.219126000
 H	-0.767643000	-0.328032000	-8.158669000
 C	 1.145342000	 2.203337000	-4.754568000
 C	 2.026361000	 0.145341000	-5.655910000
 C	 2.434533000	 2.601027000	-4.397574000
 H	 0.313103000	 2.869187000	-4.544617000
 C	 3.316627000	 0.538057000	-5.297313000
 H	 1.889333000	-0.812945000	-6.149037000
 C	 3.522787000	 1.764962000	-4.661078000
 H	 2.591212000	 3.561975000	-3.917241000
 H	 4.160236000	-0.110858000	-5.514151000
 H	 4.526068000	 2.070103000	-4.377587000

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

-Cu 0
def2


