%mem=120GB
%chk=TS3_4triplet_CRESTibutater2lliu_propaprimAp3.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 N                  4.10802700  -33.05497100    4.15397100
 N                  2.96970200  -32.53525800    3.64620500
 C                  2.73181900  -33.18859100    2.50384400
 C                  3.72388400  -34.14499700    2.25286000
 C                  4.58242500  -34.02194800    3.33684600
 Cu                 1.96494000  -31.10482100    4.75144800
 N                  0.59301500  -29.86709900    4.85770300
 C                  0.57828900  -28.71416800    5.59409600
 O                 -0.51455800  -27.93753100    5.28591900
 C                 -0.66404000  -26.72205900    5.99632300
 C                 -1.88861600  -26.79459700    6.92512800
 Cl                -1.69122300  -28.10767100    8.12487900
 C                  1.52460900  -32.84254900    1.70126800
 F                  0.37544500  -32.93612000    2.43888900
 B                  4.69764200  -32.52253900    5.49089000
 N                  5.02617400  -31.02628400    5.32308100
 N                  4.07677900  -30.15329300    4.91709500
 C                  4.69826900  -28.98011800    4.78094600
 C                  6.06322500  -29.07670800    5.10721500
 C                  6.22704300  -30.40726000    5.44770300
 C                  3.97899300  -27.75977100    4.31131600
 F                  4.73543600  -27.07736800    3.39591700
 N                  3.62842000  -32.71238200    6.60075300
 C                  3.74392500  -33.35416400    7.78530100
 C                  2.52520700  -33.28405100    8.44482700
 C                  1.70847100  -32.56296600    7.56412400
 N                  2.37936000  -32.21944800    6.45904800
 C                  0.27045600  -32.19838300    7.71784600
 F                  0.06682900  -30.86065500    7.86679400
 O                  1.43685500  -28.38647100    6.39491100
 F                  2.79387300  -28.04475600    3.71125100
 F                  3.71897800  -26.87039700    5.31053500
 F                 -0.47177400  -32.57654500    6.63404600
 F                 -0.26917400  -32.80681800    8.80746300
 F                  1.55981900  -31.56497200    1.22517800
 F                  1.38731700  -33.66829200    0.63326100
 Cl                -2.02163000  -25.20793400    7.76972700
 Cl                -3.38983400  -27.08287100    5.97317000
 C                 -1.83165000  -30.75220200    4.50209500
 C                 -2.07469608  -30.63060214    3.01729850
 H                 -2.44889896  -30.12150994    5.14549746
 H                 -0.62676300  -30.31357800    4.70218700
 H                  6.80718800  -28.29477100    5.08336100
 H                  7.10274300  -30.95834100    5.75874200
 H                  2.25858100  -33.69400000    9.40662600
 H                  4.67794900  -33.81573600    8.07024600
 H                  3.79613700  -34.81889300    1.41320000
 H                  5.49133300  -34.55102400    3.58323400
 H                  5.68583200  -33.13746800    5.77499300
 H                  0.22141900  -26.50909500    6.59914700
 H                 -0.83223200  -25.92097300    5.27233600
 H                 -1.73859966  -31.77302756    4.88413235
 H                 -2.06524159  -29.57114211    2.73647955
 C                 -3.49710600  -31.14219079    2.72297373
 H                 -4.20489196  -30.57383851    3.28946709
 H                 -3.70626743  -31.03380823    1.67922821
 H                 -3.56845597  -32.17437996    2.99572762
 H                 -1.36655005  -31.17587780    2.42899275

B 7 42 F
B 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=110GB
%chk=TS3_4triplet_CRESTibutater2lliu_propaprimAp3.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

7 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
































































