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

rigid_step_009_SP

0 3
 Cu	-0.362484000	-0.445713000	-1.959784000
 N	 1.490959000	-1.314012000	-2.604047000
 N	 2.631682000	-0.856275000	-2.017398000
 N	 0.523943000	 1.395255000	-1.563304000
 N	 1.820225000	 1.399793000	-1.142349000
 N	 0.391517000	-1.001622000	 0.053409000
 N	 1.689727000	-0.663439000	 0.305850000
 B	 2.533742000	 0.069904000	-0.777013000
 C	 1.844353000	-2.257280000	-3.469763000
 C	 3.241999000	-2.429065000	-3.478520000
 C	 3.698781000	-1.513902000	-2.532419000
 C	 0.129776000	 2.663091000	-1.654801000
 C	 1.177599000	 3.532463000	-1.301211000
 C	 2.233416000	 2.679964000	-0.982857000
 C	-0.066984000	-1.626043000	 1.131883000
 C	 0.930553000	-1.715603000	 2.122629000
 C	 2.032707000	-1.087786000	 1.546747000
 H	 3.615398000	 0.300011000	-0.360729000
 N	-1.954027000	-0.617260000	-2.856115000
 S	-3.593493000	-0.453422000	-3.121930000
 O	-4.024288000	-1.559614000	-3.992745000
 O	-3.874380000	 0.932241000	-3.533750000
 C	-4.220202000	-0.710203000	-1.476756000
 C	-4.694875000	-1.971898000	-1.111401000
 C	-4.223773000	 0.362569000	-0.576046000
 C	-5.196244000	-2.151630000	 0.176933000
 H	-4.682176000	-2.788825000	-1.824635000
 C	-4.724862000	 0.161070000	 0.703970000
 H	-3.850123000	 1.334293000	-0.878818000
 C	-5.220786000	-1.093654000	 1.100418000
 H	-5.579387000	-3.125439000	 0.468486000
 H	-4.733940000	 0.986630000	 1.410080000
 C	-5.780248000	-1.286325000	 2.485360000
 H	-5.169324000	-0.772358000	 3.234410000
 H	-6.792263000	-0.867415000	 2.551623000
 H	-5.840397000	-2.345082000	 2.751919000
 Br	-1.850339000	-2.230268000	 1.192409000
 Br	-1.611976000	 3.090705000	-2.218951000
 Br	 0.550209000	-3.166330000	-4.490677000
 Br	 4.259870000	-3.591593000	-4.553272000
 Br	 5.476019000	-1.171352000	-2.020926000
 Br	 3.739910000	-0.836395000	 2.301465000
 Br	 0.802811000	-2.501223000	 3.829793000
 Br	 1.168620000	 5.413750000	-1.302957000
 Br	 3.971201000	 3.156207000	-0.445223000
 H	-1.354051000	-0.245991000	-4.533941000
 Si	-0.831198000	 0.467050000	-5.788745000
 C	-1.968488000	 1.929206000	-6.105697000
 C	-0.852822000	-0.756373000	-7.218759000
 C	 0.918727000	 1.029360000	-5.375820000
 H	-2.990464000	 1.580797000	-6.284958000
 H	-1.999561000	 2.607764000	-5.248926000
 H	-1.637234000	 2.495774000	-6.984202000
 H	-0.175956000	-1.599510000	-7.053045000
 H	-1.862186000	-1.159433000	-7.359109000
 H	-0.553943000	-0.260373000	-8.150062000
 C	 1.156732000	 2.289384000	-4.793807000
 C	 2.030705000	 0.195963000	-5.604349000
 C	 2.444746000	 2.692360000	-4.434889000
 H	 0.328193000	 2.969925000	-4.619622000
 C	 3.320495000	 0.591574000	-5.244953000
 H	 1.893032000	-0.776609000	-6.068804000
 C	 3.529555000	 1.838804000	-4.650526000
 H	 2.602072000	 3.670905000	-3.990691000
 H	 4.161554000	-0.069949000	-5.431650000
 H	 4.532068000	 2.147253000	-4.367460000

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

-Cu 0
def2


