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

Copper nitrenes -- PROJECT

0 1
 C     1.481049    -0.005739     3.539298
 N     1.030321     0.269333     2.289333
 N    -0.324606     0.103191     2.251250
 C    -0.706829    -0.270025     3.466491
 C     0.395452    -0.359165     4.337888
Cu    -1.205320     0.427798     0.377915
 O    -3.087334     0.434320    -0.416429
 C    -3.314759     0.632455    -1.600590
 N    -2.295998     0.926520    -2.491045
 N    -2.614160     1.050294    -3.699275
 N    -2.729861     1.186062    -4.813627
 B     1.813321     0.708843     1.019124
 N     1.277980     2.081788     0.522504
 N    -0.028328     2.219883     0.155756
 C    -0.193725     3.480888    -0.220020
 C     1.008684     4.206311    -0.111749
 C     1.919626     3.267331     0.367643
 C    -1.490433     3.959857    -0.657783
 H     1.186839     5.254116    -0.346134
 H     2.973459     3.420141     0.592632
 C    -2.105296    -0.527152     3.750524
 H     0.399876    -0.638585     5.389745
 H     2.527662     0.050769     3.832414
 N     0.385469    -0.690460    -0.543048
 N     1.632107    -0.353796    -0.101781
 C     2.562728    -1.061493    -0.790526
 C     1.908581    -1.885497    -1.703608
 C     0.544928    -1.602751    -1.493299
 C    -0.601462    -2.187290    -2.161582
 H     2.349856    -2.584667    -2.411391
 H     3.635266    -0.971564    -0.628902
 O    -4.539921     0.612820    -2.153109
 C    -5.646296     0.207833    -1.337335
 C    -6.112727    -1.199968    -1.745406
Cl    -6.595535    -1.224496    -3.474423
Cl    -4.803137    -2.394390    -1.477205
Cl    -7.525809    -1.601312    -0.714097
 H     2.962013     0.808669     1.282909
 H    -5.370898     0.207303    -0.281866
 H    -6.452759     0.918175    -1.525000
 F    -2.228270    -0.851498     4.908590
 F    -2.749601     0.474244     3.541918
 F    -2.503954    -1.418576     3.037871
 F    -1.409979     5.130008    -0.950549
 F    -1.849016     3.326671    -1.623149
 F    -2.293403     3.822219     0.235378
 F    -0.223163    -2.988115    -2.984387
 F    -1.300880    -2.744911    -1.348371
 F    -1.173172    -1.402585    -2.654844

-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

































