%nprocshared=20
%mem=60GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 C    -3.358344     0.001209     0.218632
 N    -3.436941     0.099949    -1.097696
 C    -4.722681     0.360656    -1.347779
 O    -5.660595     0.174023    -0.390835
 C    -6.983158     0.613874    -0.682016
 C    -7.324772     1.850263     0.166664
Cl    -9.012014     2.324382    -0.229270
 O    -4.985685     0.742443    -2.510753
Cl    -7.208639     1.461998     1.920107
Cl    -6.206366     3.199690    -0.214579
 H    -7.088723     0.866262    -1.738996
 H    -7.668800    -0.192011    -0.413074
 H    -3.642676     0.942248     0.673662
 H    -4.066744    -0.754572     0.550916
 H    -3.163853    -0.760664    -1.743269
 H    -2.303139    -0.183754     0.410976

-F 0
LANL2DZ
P    1   1.00
      0.2733000              1.0000000
****
-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-Cl 0
LANL2DZ
P    1   1.00
      0.0467                 1.0
D    1   1.00
      0.6480                 1.0
****
-C -N -H -B -O 0
6-31G(d)
****

-Cu -Br -Cl -F 0
LANL2DZ

































