%nprocshared=32
%mem=120GB
#p opt=calcall freq b3lyp/genecp scf=xqc scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
   6           0        0.892421    0.246997    2.956219
   7           0        0.680537    0.376746    1.623140
   7           0       -0.556750   -0.057114    1.297591
   6           0       -1.117591   -0.464041    2.438679
   6           0       -0.247392   -0.293116    3.528669
  29           0       -1.002189    0.032148   -0.804243
   7           0       -2.832741   -0.361904   -1.593414
   7           0       -3.038188   -1.266538   -2.451262
   7           0       -3.092448   -2.100350   -3.208934
   5           0        1.655134    0.901891    0.538045
   7           0        1.025380    2.121092   -0.183818
   7           0       -0.149878    2.014640   -0.842326
   6           0       -0.387954    3.218574   -1.367791
   6           0        0.633852    4.129806   -1.050969
   6           0        1.517175    3.380138   -0.292129
   6           0       -1.637435    3.475848   -2.137273
   1           0        0.711181    5.167184   -1.338981
   1           0        2.455412    3.646655    0.172316
   6           0       -2.517826   -0.973994    2.452093
   1           0       -0.426480   -0.534395    4.565419
   1           0        1.834203    0.542005    3.395548
   7           0        0.905515   -0.758340   -1.212516
   7           0        1.919965   -0.226015   -0.499461
   6           0        3.092092   -0.815847   -0.837679
   6           0        2.838252   -1.772900   -1.809408
   6           0        1.450519   -1.688402   -2.000305
   6           0        0.562905   -2.461314   -2.909601
   1           0        3.538615   -2.429138   -2.302886
   1           0        4.015834   -0.514871   -0.365416
   6           0       -3.966384    0.375874   -1.168494
   8           0       -5.075989   -0.004684   -1.844332
   6           0       -6.321120    0.548835   -1.418554
   6           0       -7.163498   -0.536320   -0.726431
  17           0       -7.472635   -1.902123   -1.854106
   8           0       -3.882330    1.227473   -0.327078
  17           0       -6.319509   -1.144533    0.728941
  17           0       -8.725125    0.224093   -0.262212
   1           0        2.690717    1.226139    1.048868
   1           0       -6.158420    1.376511   -0.725710
   1           0       -6.847983    0.891229   -2.310680
   9           0       -2.698510   -1.891971    3.444932
   9           0       -3.442663    0.006755    2.669100
   9           0       -2.867547   -1.576071    1.278787
   9           0       -1.442960    4.442201   -3.080579
   9           0       -2.093053    2.365215   -2.787733
   9           0       -2.669816    3.909556   -1.356969
   9           0        1.262523   -3.342147   -3.667233
   9           0       -0.389352   -3.176506   -2.232403
   9           0       -0.138460   -1.654972   -3.767421

-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

































