%nprocshared=32
%mem=120GB
%chk=TS3_5eta3.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 C     0.998396    -1.818808    -1.611787
 N     0.636621    -0.892817    -0.720130
 N     1.782993    -0.405050    -0.199934
 C     2.854840    -1.015739    -0.760691
 C     2.395799    -1.941061    -1.684410
Cu    -1.198016    -0.045067     0.059955
 N    -2.309473     0.063031    -1.659861
 C    -3.454413     0.043369    -0.972255
 O    -4.635453     0.263961    -1.594720
 C    -5.815098     0.083865    -0.820579
 C    -6.555706    -1.183482    -1.280726
Cl    -8.042289    -1.331912    -0.279302
 B     1.761122     0.709357     0.879274
 N     1.089581     1.975572     0.289866
 N    -0.190193     1.944846    -0.134969
 C    -0.446245     3.163532    -0.617158
 C     0.673746     4.005906    -0.510747
 C     1.634082     3.199204     0.077694
 C    -1.771525     3.472360    -1.220422
 F    -2.813042     2.940915    -0.522208
 C    -0.030786    -2.547364    -2.405936
 F    -0.510312    -1.810993    -3.457969
 N    -0.338609    -0.177239     1.979944
 N     0.949506     0.214228     2.102343
 C     1.361401     0.083832     3.385434
 C     0.306783    -0.412186     4.135689
 C    -0.728786    -0.557313     3.200456
 C    -2.119685    -1.046254     3.429101
 F    -2.483038    -2.018051     2.548732
 O    -3.351150    -0.160154     0.258439
Cl    -7.019613    -1.045336    -3.015713
Cl    -5.522483    -2.629235    -1.058588
 F    -1.976511     4.815920    -1.295464
 F    -1.899145     2.996946    -2.503673
 F    -2.243029    -1.571028     4.682536
 F    -3.052844    -0.058005     3.325382
 F     0.490854    -3.684483    -2.948081
 F    -1.113196    -2.909605    -1.668508
 C    -2.943184     0.049454    -3.885045
 H     0.757574     5.039560    -0.809831
 H     2.655728     3.404978     0.362206
 H     0.282557    -0.641356     5.189827
 H     2.369853     0.348227     3.668188
 H     2.971063    -2.608563    -2.307518
 H     3.858442    -0.751806    -0.460469
 H     2.883085     0.966829     1.215705
 H    -5.577323    -0.008878     0.241076
 H    -6.461783     0.946678    -0.991972
 H    -3.381496    -0.944451    -3.746981
 H    -3.647543     0.872668    -4.043858
 H    -2.350108     0.540863    -2.660977
 C    -1.690370     0.089351    -4.613992
 H    -1.892720     0.085931    -5.684021
 H    -1.145728     0.994796    -4.350446
 H    -1.091754    -0.782709    -4.354972

7 F
51 F
39 F

-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=32
%mem=120GB
%chk=TS3_5eta3.chk
#p opt=(ts,calcfc,noeigentest,modredun) geom=checkpoint guess=read freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

7 A
51 A
39 A

-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




