%nprocshared=20
%mem=120GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 N    -0.086460    -0.578383    -1.305815
 N    -1.432910    -0.545618    -1.392807
 C    -1.846876    -1.089911    -2.564356
 C    -0.728521    -1.496631    -3.274428
 C     0.342358    -1.148199    -2.433637
 B    -2.283247     0.088423    -0.265215
 N    -1.903382     1.585891    -0.106772
 N    -0.642596     1.956201     0.206795
 C    -0.667334     3.286571     0.320487
 C    -1.951052     3.801589     0.074159
 C    -2.709115     2.673071    -0.193212
Cu     0.734800     0.336256     0.480840
 O     2.723010     0.264759     0.549508
 C     3.535355     0.675160     1.388312
 O     4.860049     0.773112     1.112055
 C     5.253731     0.584664    -0.242319
 C     5.593933     1.937376    -0.892900
Cl     6.944130     2.739193    -0.006776
 C     0.584650     4.027707     0.634763
 F     1.362420     3.380455     1.552067
 C     1.803782    -1.336705    -2.652537
 F     2.500798    -0.160847    -2.639838
 N    -0.771646    -0.626224     1.631493
 C    -0.875809    -1.292761     2.783954
 C    -2.185108    -1.753199     2.996939
 C    -2.871101    -1.309984     1.876453
 N    -2.003056    -0.639518     1.079592
 C     0.323497    -1.424054     3.651616
 F     1.378877    -2.019100     3.027782
 F     2.387516    -2.124694    -1.702457
 F     2.044719    -1.925149    -3.857735
 F     1.380593     4.222638    -0.461982
 F     0.314019     5.264524     1.135722
 F     0.798680    -0.198335     4.073700
 F     0.056342    -2.140803     4.772117
 N     3.241429     1.039899     2.638111
 C     4.199319     1.549437     3.611962
Cl     6.112445     1.597440    -2.582094
Cl     4.167516     3.013148    -0.894698
 H    -2.268588     4.832885     0.095141
 H    -3.756850     2.564078    -0.432844
 H    -0.685091    -1.969554    -4.243473
 H    -2.898566    -1.146812    -2.804827
 H    -2.563610    -2.317316     3.835524
 H    -3.907167    -1.420535     1.591347
 H    -3.448371    -0.004766    -0.535275
 H     6.153020    -0.033844    -0.237300
 H     4.460707     0.106077    -0.819813
 H     4.943066     0.789258     3.871845
 H     2.271205     0.929595     2.902853
 H     3.646191     1.827007     4.510879
 C     4.882162     2.719853     3.095869
 H     5.591446     3.083047     3.838114
 H     5.414752     2.456423     2.183249
 H     4.153129     3.499111     2.878639

-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

































