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

Copper nitrenes -- PROJECT

0 3
 C     0.792117     0.338271     2.898008
 N     0.661576     0.327636     1.548272
 N    -0.444192    -0.393606     1.205601
 C    -0.992886    -0.834698     2.331752
 C    -0.252725    -0.399245     3.450052
Cu    -0.916453    -0.362755    -0.931485
 N    -2.738359    -0.509254    -1.113659
 C    -3.778589     0.248985    -0.647700
 O    -4.763859     0.372338    -1.577566
 C    -5.931232     1.091077    -1.195947
 C    -7.121749     0.130467    -1.027638
Cl    -7.454035    -0.739973    -2.562719
 B     1.555258     0.936800     0.440997
 N     0.752311     2.008638    -0.352602
 N    -0.342875     1.649469    -1.081183
 C    -0.829666     2.754491    -1.641030
 C    -0.055141     3.872810    -1.283232
 C     0.940473     3.345715    -0.460666
 C    -1.996123     2.706592    -2.501020
 H    -0.197599     4.909440    -1.581699
 H     1.748311     3.882662     0.032111
 C    -2.174792    -1.674416     2.310046
 H    -0.448107    -0.597040     4.502140
 H     1.595739     0.853350     3.420536
 N     1.046205    -0.906434    -1.239776
 N     1.981145    -0.193257    -0.542917
 C     3.215610    -0.654778    -0.854468
 C     3.087905    -1.692930    -1.776372
 C     1.700603    -1.802863    -1.977877
 C     0.999712    -2.728007    -2.846992
 H     3.879717    -2.281561    -2.235126
 H     4.134743    -0.254264    -0.431930
 O    -3.807146     0.724023     0.476122
Cl    -6.795009    -1.060494     0.271620
Cl    -8.551988     1.131998    -0.586507
 H     2.515425     1.433139     0.919449
 H    -5.776023     1.625698    -0.256882
 H    -6.166150     1.791624    -1.999894
 F     1.800466    -3.437864    -3.409429
 F     0.249458    -3.409840    -2.188462
 F     0.364863    -2.107631    -3.667686
 F    -2.492900    -1.951792     3.442879
 F    -3.080175    -1.081980     1.770842
 F    -1.936686    -2.689570     1.698321
 F    -2.254316     3.820893    -2.892310
 F    -1.769739     1.989488    -3.447567
 F    -2.936819     2.269459    -1.880177

-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

































