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

rigid_step_013_SP

0 3
 Cu	-0.568997000	-0.315444000	-1.640943000
 N	 1.419007000	-1.089849000	-2.447527000
 N	 2.525141000	-0.601135000	-1.820468000
 N	 0.267971000	 1.578112000	-1.294661000
 N	 1.592031000	 1.609096000	-0.967099000
 N	 0.275787000	-0.897038000	 0.233449000
 N	 1.542807000	-0.457474000	 0.494399000
 B	 2.358238000	 0.310294000	-0.583407000
 C	 1.843474000	-1.946508000	-3.367514000
 C	 3.251037000	-2.031888000	-3.368646000
 C	 3.639459000	-1.153025000	-2.361797000
 C	-0.111869000	 2.835001000	-1.526965000
 C	 0.972944000	 3.717202000	-1.368088000
 C	 2.035054000	 2.888037000	-1.010618000
 C	-0.133608000	-1.571432000	 1.304913000
 C	 0.864649000	-1.587621000	 2.297049000
 C	 1.913379000	-0.865602000	 1.732310000
 H	 3.419029000	 0.598027000	-0.149588000
 N	-1.848993000	-0.490108000	-2.988285000
 S	-3.501144000	-0.412922000	-3.166633000
 O	-3.895743000	-1.508061000	-4.074484000
 O	-3.901788000	 0.963467000	-3.521386000
 C	-4.119349000	-0.770833000	-1.528833000
 C	-4.572292000	-2.055627000	-1.231389000
 C	-4.177386000	 0.258223000	-0.581536000
 C	-5.100819000	-2.307104000	 0.036083000
 H	-4.526317000	-2.837970000	-1.981132000
 C	-4.702809000	-0.012947000	 0.676309000
 H	-3.829995000	 1.253541000	-0.833806000
 C	-5.177163000	-1.295286000	 1.004295000
 H	-5.466189000	-3.302842000	 0.271498000
 H	-4.752347000	 0.780823000	 1.416955000
 C	-5.750409000	-1.563694000	 2.372248000
 H	-5.048758000	-1.261079000	 3.157750000
 H	-6.671488000	-0.989615000	 2.528227000
 H	-5.984514000	-2.622604000	 2.510973000
 Br	-1.853656000	-2.332987000	 1.362531000
 Br	-1.878000000	 3.245941000	-2.025489000
 Br	 0.625655000	-2.892742000	-4.450683000
 Br	 4.352131000	-3.079569000	-4.477814000
 Br	 5.387327000	-0.735631000	-1.802109000
 Br	 3.588375000	-0.483673000	 2.502644000
 Br	 0.794738000	-2.395791000	 3.996371000
 Br	 0.989167000	 5.585273000	-1.594871000
 Br	 3.813006000	 3.391456000	-0.657568000
 H	-1.325166000	-0.121093000	-4.255656000
 Si	-0.799997000	 0.575944000	-5.703232000
 C	-1.695219000	 2.225902000	-5.762907000
 C	-1.306148000	-0.603554000	-7.073145000
 C	 1.053050000	 0.771306000	-5.525538000
 H	-2.755560000	 2.096027000	-5.529184000
 H	-1.274474000	 2.932304000	-5.041655000
 H	-1.601011000	 2.665484000	-6.763922000
 H	-0.818896000	-1.577460000	-6.967904000
 H	-2.389367000	-0.763835000	-7.049177000
 H	-1.045957000	-0.194121000	-8.057053000
 C	 1.588367000	 1.667428000	-4.578387000
 C	 1.952600000	 0.025295000	-6.311590000
 C	 2.966460000	 1.811425000	-4.420053000
 H	 0.925988000	 2.258244000	-3.953144000
 C	 3.332738000	 0.176990000	-6.165064000
 H	 1.576036000	-0.678473000	-7.048723000
 C	 3.842097000	 1.066373000	-5.215548000
 H	 3.358174000	 2.503438000	-3.680474000
 H	 4.009653000	-0.402087000	-6.786096000
 H	 4.915772000	 1.177694000	-5.094280000

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

-Cu 0
def2


