%mem=110GB
%chk=ircrev_TS3_4triplet_CRESTibutater2lliu_meta1.chk
#p irc=(reverse,calcfc) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
   6           0        2.685216  -33.181715    2.547045
   7           0        2.965378  -32.535393    3.683637
   7           0        4.103290  -33.081823    4.163195
   6           0        4.535901  -34.058900    3.334751
   6           0        3.649255  -34.160310    2.271594
  29           0        2.018202  -31.076825    4.823011
   7           0        4.136324  -30.178892    4.939565
   7           0        5.084143  -31.070149    5.309341
   6           0        6.300338  -30.474235    5.383827
   6           0        6.148870  -29.141001    5.047283
   6           0        4.774572  -29.018158    4.775303
   5           0        4.734680  -32.561222    5.484717
   7           0        3.688770  -32.728838    6.619807
   7           0        2.451763  -32.197571    6.513503
   6           0        1.800918  -32.524430    7.635867
   6           0        2.618677  -33.273673    8.491250
   6           0        3.816308  -33.378616    7.798366
   6           0        0.383543  -32.105754    7.836558
   9           0       -0.143248  -32.696052    8.942255
   6           0        4.058017  -27.784440    4.336428
   9           0        3.806821  -26.917872    5.356643
   6           0        1.480550  -32.795273    1.758512
   9           0        1.240850  -33.682349    0.759143
   7           0        0.600901  -29.882435    4.856984
   6           0        0.501680  -28.689665    5.524534
   8           0       -0.648901  -28.020719    5.184736
   6           0       -0.918415  -26.806499    5.860403
   6           0       -2.133462  -26.978073    6.789142
  17           0       -3.588870  -27.453728    5.842890
   8           0        1.338476  -28.254916    6.295808
  17           0       -1.803616  -28.225412    8.030248
  17           0       -2.435972  -25.389413    7.583953
   9           0        0.240501  -30.761441    7.994962
   9           0       -0.408033  -32.450601    6.777584
   9           0        4.814315  -27.086415    3.433059
   9           0        2.870080  -28.053245    3.735281
   9           0        0.355246  -32.738537    2.533919
   9           0        1.601424  -31.564313    1.183860
   6           0       -1.763241  -30.875811    4.470203
   1           0       -0.549163  -30.356204    4.640107
   1           0        6.906123  -28.373628    4.992102
   1           0        7.177085  -31.041772    5.660398
   1           0        2.365929  -33.678228    9.459037
   1           0        4.743141  -33.869545    8.056466
   1           0        3.685577  -34.834979    1.430191
   1           0        5.437551  -34.609530    3.559772
   1           0        5.718125  -33.193251    5.746277
   1           0       -0.060997  -26.488826    6.457657
   1           0       -1.164640  -26.046909    5.114373
   1           0       -1.548928  -31.898296    4.160147
   1           0       -2.193503  -30.243911    3.693384
   1           0       -2.241036  -30.785197    5.444181

-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=110GB
%chk=ircrev_TS3_4triplet_CRESTibutater2lliu_meta1.chk
#p opt freq geom=checkpoint guess=read b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3

-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
































































