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

Copper nitrenes -- PROJECT

0 1
 C    -0.725158    -1.393065     2.833414
 N    -0.624470    -0.667815     1.715780
 N    -1.869310    -0.615292     1.200198
 C    -2.741784    -1.297987     1.982655
 C    -2.043403    -1.822053     3.058607
Cu     0.916976     0.364357     0.461627
 N    -0.478351     2.003137     0.308803
 N    -1.753885     1.637791     0.048862
 C    -2.545641     2.730057    -0.079512
 C    -1.764923     3.859591     0.102021
 C    -0.482428     3.339956     0.337511
 B    -2.155726     0.150274    -0.113795
 N    -1.339396    -0.473571    -1.275181
 C    -1.812331    -0.985837    -2.437181
 C    -0.735016    -1.389136    -3.207967
 C     0.377418    -1.070543    -2.413124
 N     0.011735    -0.523026    -1.249338
 C     1.810558    -1.331765    -2.709417
 F     2.246979    -2.527875    -2.196224
 C     0.769743     4.086416     0.634468
 F     1.852576     3.574766    -0.019586
 C     0.486641    -1.630047     3.658177
 F     1.036338    -0.469669     4.142059
 N     3.221258     0.923584     2.651165
 C     3.586542     0.592249     1.332536
 O     2.458080     0.544985     0.909455
 C     2.966839     2.239398     3.284780
 F     0.661032     5.394502     0.279640
 F     1.094357     4.070887     1.965701
 F     2.038802    -1.391012    -4.049250
 F     2.641402    -0.380466    -2.196857
 F     0.227963    -2.423799     4.723838
 F     1.501259    -2.226821     2.946191
 O     4.910777     0.543346     1.017536
 C     5.248709     0.277469    -0.334630
 C     5.836104     1.541739    -0.983524
Cl     6.285874     1.117901    -2.673070
Cl     4.624155     2.868430    -0.997025
Cl     7.297144     2.088249    -0.093161
 H    -2.063823     4.895882     0.064409
 H    -3.598957     2.623981    -0.294187
 H    -0.742240    -1.836397    -4.190162
 H    -2.874511    -1.020695    -2.630532
 H    -2.418334    -2.418284     3.876308
 H    -3.787396    -1.360081     1.718606
 H    -3.325343     0.080122    -0.370100
 H     6.011725    -0.500654    -0.339835
 H     4.371642    -0.041048    -0.901243
 H     3.136254     3.018939     2.546339
 H     3.044889     0.147528     3.289151
 H     3.628410     2.396468     4.143960
 H     1.926350     2.260705     3.606668

-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

































