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

Copper nitrenes -- PROJECT

0 3
  6         1.1    0.000866    3.241488
  7         0.7    0.346390    1.984205
  7        -0.5    0.257293    1.835877
  6        -1.0   -0.152754    3.016506
  6        -0.0   -0.329473    3.947487
 29        -1.3    0.693135   -0.029015
  8        -3.6    0.872014    0.202257
  6        -3.5    0.774752   -1.044699
  8        -4.5    0.374066   -1.838833
  6        -5.7   -0.038513   -1.229149
  6        -5.9   -1.568766   -1.283958
 17        -5.8   -2.153957   -2.976572
  5         1.6    0.774696    0.810564
  7         1.2    2.198060    0.360472
  7         0.0    2.461201   -0.019236
  6        -0.0    3.755871   -0.339142
  6         1.2    4.353242   -0.173689
  6         2.0    3.315908    0.276962
  6        -1.2    4.380965   -0.833934
  1         1.5    5.382814   -0.347605
  1         3.1    3.292367    0.547622
  6        -2.5   -0.370543    3.214682
  1        -0.1   -0.654063    4.972683
  1         2.1    0.012016    3.541884
  7         0.2   -0.430899   -0.874662
  7         1.4   -0.217507   -0.363306
  6         2.3   -0.959883   -1.028189
  6         1.7   -1.687617   -2.010777
  6         0.3   -1.315486   -1.865169
  6        -0.7   -1.757622   -2.668983
  1         2.1   -2.386936   -2.717947
  1         3.4   -0.920554   -0.752557
  7        -2.3    1.129774   -1.632164
 17        -4.6   -2.365337   -0.296667
 17        -7.5   -1.951017   -0.609883
  1         2.8    0.748846    1.163150
  1        -5.8    0.283936   -0.188007
  1        -6.5    0.411015   -1.811062
  9        -0.5   -2.960581   -3.258188
  9        -1.9   -1.894079   -1.901960
  9        -1.1   -0.888646   -3.666937
  9        -2.7   -0.947192    4.424697
  9        -3.2    0.784714    3.176731
  9        -3.0   -1.192372    2.265224
  9        -1.2    5.722379   -0.584991
  9        -1.4    4.238524   -2.178398
  9        -2.3    3.853476   -0.241336

-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

































