%nprocshared=20
%mem=60GB
%chk=TS3_5.chk
#p opt=(ts,calcfc,noeigentest) freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
  6           0        1.356568    0.075770    3.383811
  7           0        0.945871    0.213762    2.101125
  7           0       -0.342196   -0.176715    1.975279
  6           0       -0.733627   -0.563678    3.193217
  6           0        0.301132   -0.424304    4.130220
 29           0       -1.200147   -0.037043    0.055172
  8           0       -3.354232   -0.144938    0.256338
  6           0       -3.457825    0.048726   -0.975781
  8           0       -4.638986    0.262872   -1.600362
  6           0       -5.818580    0.093970   -0.823489
  6           0       -6.552588   -1.187987   -1.253696
 17           0       -7.014243   -1.094206   -2.992283
  5           0        1.760058    0.711496    0.880786
  7           0        1.089816    1.978445    0.291547
  7           0       -0.188937    1.948662   -0.136493
  6           0       -0.443479    3.167951   -0.617911
  6           0        0.676479    4.009842   -0.507795
  6           0        1.635115    3.202167    0.082120
  6           0       -1.767391    3.477349   -1.223890
  1           0        0.761438    5.043798   -0.805497
  1           0        2.656136    3.407291    0.369335
  6           0       -2.124564   -1.054601    3.417364
  1           0        0.275825   -0.659577    5.182989
  1           0        2.364876    0.338097    3.668986
  7           0        0.639069   -0.888025   -0.723074
  7           0        1.784417   -0.401481   -0.199725
  6           0        2.857286   -1.013965   -0.756634
  6           0        2.399919   -1.939365   -1.681075
  6           0        1.002422   -1.815266   -1.612787
  6           0       -0.025046   -2.543862   -2.409127
  1           0        2.976209   -2.608127   -2.301878
  1           0        3.860285   -0.751236   -0.453350
  7           0       -2.312857    0.063556   -1.663763
 17           0       -5.514191   -2.623656   -0.995153
 17           0       -8.040527   -1.318327   -0.251523
  6           0       -2.943932    0.042753   -3.889449
  1           0        2.881180    0.968642    1.220269
  1           0       -5.581908    0.028272    0.240432
  1           0       -6.469203    0.949075   -1.017042
  1           0       -3.386858   -0.935547   -3.748175
  1           0       -3.635841    0.865127   -4.055846
  1           0       -2.354935    0.538385   -2.667026
  1           0       -2.001840    0.060711   -4.433081
  9           0       -2.249028   -1.587245    4.667381
  9           0       -3.058129   -0.066332    3.318785
  9           0       -2.486194   -2.021198    2.530486
  9           0       -1.971855    4.820992   -1.298931
  9           0       -1.892546    3.002146   -2.507344
  9           0       -2.810458    2.945974   -0.527847
  9           0        0.498112   -3.680545   -2.950758
  9           0       -1.108761   -2.906974   -1.674061
  9           0       -0.502977   -1.807303   -3.461789

-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



