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

Copper nitrenes -- PROJECT

0 3
 C                  1.22293500   -2.13720900   -1.51270700
 N                  0.71637900   -1.15387400   -0.75896500
 N                  1.76268900   -0.38690500   -0.37756300
 C                  2.91170600   -0.87349500   -0.89868200
 C                  2.61207500   -2.00376200   -1.64366500
 Cu                -1.18025300   -0.58911900   -0.08044500
 N                 -2.38351600   -1.21542800   -1.52357000
 C                 -3.39492200   -0.54761000   -0.95979300
 O                 -4.49632800   -0.28327900   -1.69245900
 C                 -5.50892600    0.52473400   -1.10176600
 C                 -6.74870700   -0.32194100   -0.76856000
 Cl                -7.97992200    0.79730300   -0.07236100
 B                  1.58986300    0.77747500    0.63242700
 N                  0.73177300    1.90678300    0.02455100
 N                 -0.54671700    1.68370000   -0.35085300
 C                 -1.02687900    2.87829700   -0.71303800
 C                 -0.06061900    3.88987800   -0.58004600
 C                  1.05143700    3.21860000   -0.10137900
 C                 -2.44405100    3.03652200   -1.14248500
 F                 -3.33171000    2.97635100   -0.10624600
 C                  0.35570300   -3.21685100   -2.07595300
 F                 -0.36974300   -2.81504700   -3.15694500
 N                 -0.35298800   -0.35707600    1.78870000
 N                  0.86246300    0.22528700    1.88880400
 C                  1.26221900    0.24535300    3.18000700
 C                  0.27668800   -0.34761000    3.95554600
 C                 -0.71018200   -0.70868700    3.02889500
 C                 -2.02431000   -1.37114700    3.28792000
 F                 -2.33253700   -2.29071400    2.33305800
 O                 -3.26535300   -0.16682700    0.24024600
 Cl                -7.41330600   -1.08191400   -2.25663600
 Cl                -6.34876700   -1.59634500    0.42141900
 F                 -2.63870500    4.23871600   -1.75054500
 F                 -2.83974200    2.07323400   -2.02745200
 F                 -2.00421900   -2.01828500    4.48699600
 F                 -3.05977100   -0.48988200    3.33703200
 F                  1.12436300   -4.26300800   -2.49521100
 F                 -0.52461500   -3.70094900   -1.16387600
 C                 -1.93444400   -0.24967300   -3.88590500
 H                 -0.16709900    4.94049800   -0.80246400
 H                  2.03809000    3.57372800    0.15825200
 H                  0.26920700   -0.50745100    5.02265500
 H                  2.21525100    0.67463200    3.45217500
 H                  3.28697700   -2.64897400   -2.18445500
 H                  3.85542000   -0.39009500   -0.69260000
 H                  2.66635200    1.20342500    0.94015700
 H                 -5.15120700    1.00207300   -0.18858400
 H                 -5.79382900    1.27873700   -1.83811100
 C                 -0.56561700    0.36263800   -3.80484000
 H                 -2.21736900   -0.92359400   -2.53296700
 H                 -2.77110900    0.44630100   -3.92930600
 H                 -2.04580800   -1.11199100   -4.54620300
 H                 -0.35760500    0.93801000   -4.72409900
 H                 -0.47894700    1.05422300   -2.96123500
 H                  0.21546600   -0.39667900   -3.71119800

-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



