%nprocshared=20
%mem=120GB
%chk=Int4NO_oss.chk
#p b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
   6           0        1.118271    0.280984    3.130976
   7           0        0.733290    0.225632    1.836848
   7           0       -0.483109   -0.356608    1.741234
   6           0       -0.854858   -0.674194    2.986874
   6           0        0.123967   -0.289841    3.912041
  29           0       -1.312629   -0.603185   -0.103491
   8           0       -3.313964   -0.124925    0.283750
   6           0       -3.529130   -0.466030   -0.924649
   8           0       -4.696265   -0.213111   -1.550350
   6           0       -5.699813    0.478449   -0.817822
   6           0       -6.858802   -0.469597   -0.466037
  17           0       -7.594632   -1.151531   -1.959235
   5           0        1.485660    0.727291    0.573908
   7           0        0.666256    1.856295   -0.083566
   7           0       -0.606706    1.638989   -0.480043
   6           0       -1.048296    2.815906   -0.933705
   6           0       -0.061467    3.812198   -0.837666
   6           0        1.021266    3.149562   -0.284622
   6           0       -2.445899    2.969724   -1.429144
   1           0       -0.136111    4.847961   -1.131138
   1           0        2.009266    3.498725   -0.021747
   6           0       -2.165270   -1.342468    3.255205
   1           0        0.106901   -0.423730    4.982556
   1           0        2.070146    0.714103    3.401026
   7           0        0.554363   -1.204382   -0.779009
   7           0        1.626168   -0.469692   -0.405673
   6           0        2.748960   -0.970253   -0.966743
   6           0        2.404734   -2.075682   -1.731210
   6           0        1.017008   -2.178657   -1.572055
   6           0        0.098183   -3.202679   -2.155664
   1           0        3.051246   -2.720841   -2.305672
   1           0        3.708231   -0.511548   -0.776678
   7           0       -2.544181   -1.059756   -1.559015
  17           0       -6.290661   -1.806066    0.579463
  17           0       -8.095454    0.507127    0.410748
   6           0       -0.506956    0.381855   -3.874872
   1           0        2.572049    1.128435    0.878642
   1           0       -5.295386    0.897699    0.104451
   1           0       -6.086205    1.272795   -1.459614
   1           0       -0.336677    0.419839   -2.806832
   1           0       -2.540496   -1.089701   -2.572265
   1           0       -1.145626    1.120828   -4.343821
   1           0       -0.021182   -0.374414   -4.479584
   9           0       -2.134490   -1.977136    4.461552
   9           0       -3.207527   -0.471325    3.299963
   9           0       -2.465268   -2.276999    2.312003
   9           0        0.813424   -4.239224   -2.673866
   9           0       -0.755277   -3.717126   -1.231785
   9           0       -0.671063   -2.714128   -3.170748
   9           0       -2.609948    4.170930   -2.049915
   9           0       -2.803279    2.004758   -2.325559
   9           0       -3.378750    2.915356   -0.431858

-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

--link1--
%nprocshared=20
%mem=120GB
%chk=Int4NO_oss.chk
#p opt freq ub3lyp/genecp guess=(read,mix) scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
   6           0        1.118271    0.280984    3.130976
   7           0        0.733290    0.225632    1.836848
   7           0       -0.483109   -0.356608    1.741234
   6           0       -0.854858   -0.674194    2.986874
   6           0        0.123967   -0.289841    3.912041
  29           0       -1.312629   -0.603185   -0.103491
   8           0       -3.313964   -0.124925    0.283750
   6           0       -3.529130   -0.466030   -0.924649
   8           0       -4.696265   -0.213111   -1.550350
   6           0       -5.699813    0.478449   -0.817822
   6           0       -6.858802   -0.469597   -0.466037
  17           0       -7.594632   -1.151531   -1.959235
   5           0        1.485660    0.727291    0.573908
   7           0        0.666256    1.856295   -0.083566
   7           0       -0.606706    1.638989   -0.480043
   6           0       -1.048296    2.815906   -0.933705
   6           0       -0.061467    3.812198   -0.837666
   6           0        1.021266    3.149562   -0.284622
   6           0       -2.445899    2.969724   -1.429144
   1           0       -0.136111    4.847961   -1.131138
   1           0        2.009266    3.498725   -0.021747
   6           0       -2.165270   -1.342468    3.255205
   1           0        0.106901   -0.423730    4.982556
   1           0        2.070146    0.714103    3.401026
   7           0        0.554363   -1.204382   -0.779009
   7           0        1.626168   -0.469692   -0.405673
   6           0        2.748960   -0.970253   -0.966743
   6           0        2.404734   -2.075682   -1.731210
   6           0        1.017008   -2.178657   -1.572055
   6           0        0.098183   -3.202679   -2.155664
   1           0        3.051246   -2.720841   -2.305672
   1           0        3.708231   -0.511548   -0.776678
   7           0       -2.544181   -1.059756   -1.559015
  17           0       -6.290661   -1.806066    0.579463
  17           0       -8.095454    0.507127    0.410748
   6           0       -0.506956    0.381855   -3.874872
   1           0        2.572049    1.128435    0.878642
   1           0       -5.295386    0.897699    0.104451
   1           0       -6.086205    1.272795   -1.459614
   1           0       -0.336677    0.419839   -2.806832
   1           0       -2.540496   -1.089701   -2.572265
   1           0       -1.145626    1.120828   -4.343821
   1           0       -0.021182   -0.374414   -4.479584
   9           0       -2.134490   -1.977136    4.461552
   9           0       -3.207527   -0.471325    3.299963
   9           0       -2.465268   -2.276999    2.312003
   9           0        0.813424   -4.239224   -2.673866
   9           0       -0.755277   -3.717126   -1.231785
   9           0       -0.671063   -2.714128   -3.170748
   9           0       -2.609948    4.170930   -2.049915
   9           0       -2.803279    2.004758   -2.325559
   9           0       -3.378750    2.915356   -0.431858

-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

