%mem=120GB
%chk=TS3_4triplet_CRESTibutater2lliu_propasec3nou2p.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C     3.791269   -33.239845     7.865080
 N     3.623124   -32.686032     6.643030
 N     2.338649   -32.304716     6.477082
 C     1.699512   -32.630063     7.606238
 C     2.571590   -33.226442     8.526018
 B     4.681434   -32.462939     5.530396
 N     4.910530   -30.954692     5.310402
 N     3.919624   -30.169197     4.833557
 C     4.458576   -28.956331     4.691209
 C     5.809789   -28.939611     5.083550
 C     6.055137   -30.243730     5.472870
Cu     1.848849   -31.292055     4.726490
 N     0.499627   -30.026225     4.844812
 C     0.572863   -28.899209     5.616976
 O     1.454741   -28.669281     6.428641
 C     3.679487   -27.806413     4.147766
 F     2.518341   -28.186647     3.554271
 C     0.236359   -32.381783     7.740723
 F    -0.462624   -32.896755     6.682077
 N     2.970489   -32.689286     3.674557
 C     2.844971   -33.347827     2.516843
 C     3.945670   -34.183614     2.287083
 C     4.753501   -33.977167     3.395565
 N     4.148044   -33.082661     4.208968
 C     1.614507   -33.185917     1.692366
 F     1.170947   -31.895923     1.672442
 F    -0.254142   -32.963688     8.866673
 F    -0.089035   -31.061509     7.800367
 F     3.355137   -26.878372     5.095141
 F     4.406418   -27.129828     3.204867
 F     1.827432   -33.567369     0.406496
 F     0.570974   -33.937719     2.157959
 O    -0.446635   -28.022213     5.332327
 C    -0.428144   -26.778746     6.010945
 C    -1.601338   -26.684594     7.000745
Cl    -1.509587   -25.067538     7.792204
Cl    -3.173250   -26.827424     6.134409
Cl    -1.490446   -27.972315     8.239051
 C    -1.984069   -30.714770     4.364149
 C    -2.358202   -29.545566     3.434318
 C    -2.799117   -30.743164     5.636329
 H    -0.778598   -30.367421     4.664269
 H     6.494097   -28.104681     5.069282
 H     6.952680   -30.718671     5.841787
 H     2.338902   -33.596145     9.512611
 H     4.759569   -33.606070     8.173048
 H     4.120338   -34.830845     1.441446
 H     5.713104   -34.396598     3.659852
 H     5.707950   -32.995943     5.843817
 H     0.505045   -26.647369     6.562470
 H    -0.546014   -25.985584     5.268500
 H    -3.858526   -30.924693     5.396295
 H    -2.470152   -31.543484     6.305310
 H    -2.742062   -29.792004     6.172933
 H    -1.855927   -31.643163     3.847848
 H    -2.204142   -28.618971     3.946749
 H    -1.743766   -29.575423     2.558830
 H    -3.386644   -29.629937     3.151321

13 42 F
39 42 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=20
%mem=120GB
%chk=TS3_4triplet_CRESTibutater2lliu_propasec3nou2p.chk
#p opt=(modredun,ts,calcfc,noeigentest) freq geom=checkpoint guess=read b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3

13 42 A
42 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
































































