%mem=127800MB
%nproc=24
#p B3LYP/GENecp empiricaldispersion=GD3 opt=(ts,noeigentest,calcfc,maxstep=3) nosymm freq=noraman SCRF(SMD,solv=dichloromethane) gfinput scf=yqc 

Copper nitrenes - Alkynes    --  PROJECT

0 1
 Cu                -1.30656500    0.67936500   -0.19370000
 N                 -0.40206600   -0.49022900    1.38802000
 N                  0.77093000   -1.12703500    1.10547500
 N                 -0.21335500   -2.35858300   -1.17143000
 N                  0.68869800   -1.36491900   -1.40341900
 N                  0.52638200    1.49299300   -0.62738000
 N                  1.63653100    0.74163200   -0.35422800
 B                  1.52239900   -0.79891900   -0.20636300
 C                 -0.80854700   -0.93625500    2.57188500
 C                  0.08895600   -1.89177000    3.08667200
 C                  1.07913200   -1.98037300    2.11041100
 C                 -0.65723900   -2.74303400   -2.36019700
 C                 -0.05695900   -2.01176900   -3.40525300
 C                  0.80664400   -1.14552200   -2.73903300
 C                  0.93838100    2.74962100   -0.78476500
 C                  2.33177600    2.84737900   -0.60579800
 C                  2.72891000    1.54186100   -0.33043300
 H                  2.61402000   -1.27375900   -0.18084600
 Br                 3.41159900    4.38625900   -0.72093900
 Br                 4.47343600    0.92320700    0.00841000
 Br                -1.93984500   -4.12980900   -2.50999900
 Br                -0.35225000   -2.15769600   -5.26149200
 Br                 1.98543900    0.10939300   -3.50789400
 Br                -2.40271500   -0.30712800    3.35618400
 Br                -0.02181800   -2.83007900    4.71631000
 Br                 2.60586400   -3.08288100    2.11631500
 Br                -0.27029600    4.13338000   -1.20340500
 C                 -7.79216300    0.12428000    1.92646400
 C                 -6.63536600    0.64359300    2.53375400
 C                 -5.66710200    1.07326500    0.37553800
 C                 -6.80206400    0.56372100   -0.25734200
 C                 -7.85845900    0.09431600    0.52596900
 H                 -6.57250000    0.68220300    3.61847800
 H                 -6.86463100    0.54920600   -1.34010800
 H                 -8.74707100   -0.29906300    0.03983100
 S                 -4.30382600    1.68491500   -0.60360600
 O                 -4.81904700    2.00738200   -1.94836200
 O                 -3.59276100    2.71048000    0.17519800
 N                 -3.18303200    0.39378100   -0.73164100
 C                 -3.86440500   -1.42329700   -0.61652400
 C                 -3.95543800   -2.26857200    0.49578300
 C                 -5.17930200   -2.41808100    1.19153500
 C                 -2.80289000   -2.97720300    0.92273300
 C                 -5.24412900   -3.26336000    2.29140200
 H                 -6.05093800   -1.86828000    0.85749400
 C                 -2.88976300   -3.82520800    2.01847300
 H                 -1.86714300   -2.83972600    0.39283000
 C                 -4.10444600   -3.96786500    2.70170200
 H                 -6.18008300   -3.37911500    2.82953600
 H                 -2.01073600   -4.37023000    2.34788900
 H                 -4.16264000   -4.63088200    3.56049600
 C                 -3.56136200   -0.66904000   -1.62158200
 C                 -5.57379700    1.11870400    1.77056300
 H                 -4.69221500    1.53838300    2.24244200
 C                 -8.93264900   -0.37756500    2.77551300
 H                 -8.58210200   -1.11566500    3.50723000
 H                 -9.38763600    0.44455700    3.34250200
 H                 -9.71489600   -0.84192700    2.16733300
 H                 -3.52161513   -0.67774043   -2.69080812

Cu
LANL2DZ
****
Br
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
C N H B O S
6-31G(d)
****

Cu
LANL2DZ
Br
LANL2DZ



