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

Copper nitrenes -- PROJECT

0 1
 C    -1.572168    -1.444456    -2.334854
 N    -1.207734    -0.706424    -1.256161
 N     0.151143    -0.748380    -1.115284
 C     0.618402    -1.510258    -2.098086
 C    -0.426343    -1.983823    -2.914487
Cu     0.904014     0.353782     0.529607
 N     2.658643     0.625707     1.685719
 C     2.328333     1.511525     2.827303
 B    -2.097507     0.036048    -0.215996
 N    -1.726755     1.540940    -0.190566
 N    -0.446312     1.936326     0.070482
 C    -0.416447     3.258923    -0.055202
 C    -1.685538     3.764472    -0.395695
 C    -2.487806     2.628313    -0.471941
 C     0.822289     3.988636     0.133355
 H    -1.973467     4.800719    -0.562173
 H    -3.548586     2.581562    -0.710731
 C     2.036861    -1.787867    -2.213881
 H    -0.356675    -2.623643    -3.792080
 H    -2.601758    -1.570733    -2.664188
 N    -0.625176    -0.672897     1.723611
 N    -1.876405    -0.606257     1.183376
 C    -2.749015    -1.281957     1.973591
 C    -2.051372    -1.808100     3.058752
 C    -0.725158    -1.393065     2.833414
 C     0.446324    -1.694394     3.632996
 H    -2.441082    -2.401136     3.883887
 H    -3.813122    -1.372713     1.764208
 C     3.710515     1.084626     0.869418
 O     4.192307     0.039137     0.144731
 C     5.294782     0.296685    -0.712684
 C     6.531502    -0.467076    -0.212192
Cl     6.968882     0.075092     1.443881
 O     4.093872     2.227117     0.805401
Cl     6.216420    -2.235476    -0.192790
Cl     7.880016    -0.109912    -1.343416
 H    -3.233742    -0.080939    -0.521468
 H     5.039054    -0.066657    -1.710174
 H     5.522220     1.363733    -0.744992
 H     2.100201     2.502775     2.440808
 H     2.824137    -0.339176     1.976108
 H     3.162187     1.575994     3.534214
 H     1.446360     1.106717     3.322190
 F     0.622376     5.170095    -0.026729
 F     1.235805     3.798019     1.253225
 F     1.641449     3.606172    -0.669226
 F     0.121235    -2.357332     4.590215
 F     1.241534    -2.313532     2.965351
 F     0.952896    -0.663543     4.010051
 F     2.231796    -2.496122    -3.173993
 F     2.640902    -0.749551    -2.349800
 F     2.420487    -2.349376    -1.214393

-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

































