%mem=110GB
%chk=TS3_4triplet_CRESTibutater2lliu_meta1.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C                  2.83903700  -33.33429800    2.49254200
 N                  2.95391300  -32.68792400    3.65843900
 N                  4.12671100  -33.08791900    4.19863000
 C                  4.73887000  -33.97464700    3.38173300
 C                  3.94097900  -34.16891400    2.26421300
 Cu                 1.83408100  -31.28834200    4.71181000
 N                  3.90851700  -30.17301600    4.82751000
 N                  4.89482700  -30.96434200    5.30381000
 C                  6.04155000  -30.25855600    5.47345600
 C                  5.80241700  -28.95163100    5.08958300
 C                  4.45241800  -28.96141200    4.69283600
 B                  4.65775200  -32.47201800    5.52175500
 N                  3.59860300  -32.68974800    6.63380100
 N                  2.31519700  -32.29998300    6.47400000
 C                  1.68490800  -32.60844300    7.61349800
 C                  2.56054900  -33.20277400    8.53117000
 C                  3.77377100  -33.23234500    7.85979000
 C                  0.22516400  -32.35158000    7.76797400
 F                 -0.23619600  -32.86717000    8.93794400
 C                  3.67789200  -27.80552300    4.15587900
 F                  3.34482000  -26.88832100    5.11121200
 C                  1.62068000  -33.16283400    1.65245900
 F                  1.86257400  -33.49598300    0.35800900
 N                  0.49979900  -30.00811000    4.82650600
 C                  0.57426600  -28.89719600    5.62022000
 O                 -0.43380700  -28.00307000    5.34549700
 C                 -0.40259400  -26.77164400    6.04581600
 C                 -1.58100600  -26.67740200    7.02945800
 Cl                -3.14936700  -26.76211100    6.14823800
 O                  1.45193200  -28.69065800    6.44319600
 Cl                -1.50868400  -27.99895500    8.23328200
 Cl                -1.46018200  -25.08346200    7.86299000
 F                 -0.09994200  -31.03044300    7.75832200
 F                 -0.50192700  -32.92703400    6.76056400
 F                  4.41221100  -27.11800500    3.22703100
 F                  2.52133900  -28.17908700    3.54911900
 F                  0.58125200  -33.94718200    2.07101300
 F                  1.15726800  -31.87993000    1.66838400
 C                 -1.98425400  -30.72910300    4.29934800
 H                 -0.83469300  -30.37165500    4.63012300
 H                  6.48994900  -28.11927300    5.08151700
 H                  6.93602500  -30.73871000    5.84311300
 H                  2.33358400  -33.55951200    9.52380400
 H                  4.74235100  -33.60171000    8.16304500
 H                  4.12276700  -34.80708000    1.41318200
 H                  5.69605600  -34.39699400    3.65007500
 H                  5.68160300  -33.00928200    5.83690300
 H                  0.52844600  -26.66425100    6.60582700
 H                 -0.50282300  -25.96403700    5.31649600
 H                 -1.81288793  -31.70026332    3.88415973
 H                 -2.26894341  -29.99050115    3.57940409
 H                 -2.57025460  -30.72060538    5.19457483

24 40 F
40 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=20
%mem=110GB
%chk=TS3_4triplet_CRESTibutater2lliu_meta1.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

24 40 A
40 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
































































