%mem=110GB
%chk=ircfor_TS3_4triplet_CRESTibutater2lliu_eta3nou.chk
#p irc=(forward,calcfc) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
  7           0        3.725386  -33.191953    7.761722
  7           0        3.685292  -32.774820    6.478986
  6           0        2.462668  -32.271538    6.281359
  6           0        1.685448  -32.363317    7.443623
  6           0        2.537340  -32.958404    8.364174
 29           0        5.416849  -32.905553    5.334779
  7           0        6.129219  -32.630389    3.649579
  6           0        7.196850  -33.242936    3.051930
  8           0        7.306199  -32.877421    1.729677
  6           0        8.411568  -33.384891    1.006027
  6           0        9.391225  -32.246936    0.668011
 17           0       10.022806  -31.495930    2.164862
  6           0        2.104599  -31.721365    4.942947
  9           0        3.035808  -30.826831    4.489837
  5           0        5.018274  -33.832057    8.341188
  7           0        5.345819  -35.102609    7.531905
  7           0        5.506402  -35.042385    6.190670
  6           0        5.678101  -36.303496    5.788686
  6           0        5.640561  -37.200462    6.871211
  6           0        5.423691  -36.384812    7.967451
  6           0        5.867968  -36.645507    4.348249
  9           0        5.194273  -37.795630    4.034825
  7           0        6.174667  -32.805657    8.197811
  6           0        6.992097  -32.314838    9.156528
  6           0        7.874762  -31.421002    8.567566
  6           0        7.510755  -31.432381    7.214732
  7           0        6.490084  -32.269683    6.998775
  6           0        8.102120  -30.654519    6.087534
  9           0        8.782609  -31.431554    5.201539
  8           0        7.942021  -34.037004    3.598893
  9           0        5.408401  -35.676376    3.514359
  9           0        7.168895  -36.875977    4.017838
  9           0        7.150521  -29.994538    5.362435
  9           0        8.975212  -29.720215    6.550905
  9           0        2.016871  -32.685426    3.981718
  9           0        0.908861  -31.079477    4.977610
 17           0       10.748436  -32.962794   -0.277163
 17           0        8.576756  -30.987719   -0.328893
  6           0        5.725373  -30.278491    2.611659
  1           0        5.278280  -29.738383    3.449183
  6           0        4.814142  -30.548486    1.443169
  1           0        5.955379  -31.438363    3.143482
  1           0        5.744739  -38.274540    6.845441
  1           0        5.311673  -36.619171    9.016177
  1           0        8.656488  -30.843418    9.036061
  1           0        6.886009  -32.632894   10.183300
  1           0        0.665641  -32.040415    7.585595
  1           0        2.383734  -33.228624    9.398654
  1           0        4.858982  -34.101973    9.497425
  1           0        8.942899  -34.146034    1.581640
  1           0        8.042215  -33.806575    0.067949
  1           0        3.879022  -31.017879    1.768569
  1           0        4.553126  -29.607047    0.935285
  1           0        5.296469  -31.201211    0.708339
  1           0        6.725489  -29.915923    2.365746

-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=ircfor_TS3_4triplet_CRESTibutater2lliu_eta3nou.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
































































