%nprocshared=20
%mem=2GB
%chk=CGET_0045_TS_alkynylation_less_NBO.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) pop=NBO6read pop=full gfoldprint gfinput gfprint

Title Card Required

1 1
 C                 -2.10233300    0.75399600    0.51132000
 C                 -1.24324100    1.16987400   -0.52537200
 C                 -3.48680000    0.59403600    0.37666600
 C                 -1.83342100    1.42785000   -1.76892300
 C                 -4.01068100    0.85418100   -0.88749500
 C                 -3.19964100    1.26757300   -1.94350500
 H                 -1.20480700    1.76320300   -2.58705000
 H                 -5.07711800    0.72836500   -1.04347900
 H                 -3.64395000    1.46534400   -2.91287200
 Rh                -0.32827300   -1.32837600   -0.12578300
 C                 -0.74372700   -3.58300100    0.11215800
 H                 -1.26793500   -4.02120500    0.95041600
 C                  0.65979400   -3.17174200    0.12142700
 H                  1.36192100   -3.34297600    0.92664700
 C                  0.98175100   -2.65883700   -1.17415900
 H                  1.95044900   -2.31370900   -1.50747300
 C                 -1.29179800   -3.19689200   -1.09792000
 H                 -2.33068400   -3.27316000   -1.38858100
 C                 -0.24461200   -2.54440600   -1.87878800
 H                 -0.36869500   -2.13211800   -2.87162800
 O                 -0.74982700   -0.50171400    1.91140200
 O                 -1.79856400    1.17154500    2.77247600
 C                 -4.35971800    0.15839100    1.52050500
 H                 -3.94579500   -0.71422600    2.03563600
 H                 -5.35166000   -0.10537300    1.15086600
 H                 -4.47000900    0.96097400    2.25525500
 N                 -1.51671800    0.47861800    1.82976100
 C                  0.96138400    0.23682900   -0.11614300
 C                  0.22484600    1.32648300   -0.31194400
 Br                 0.88346500    3.13509500   -0.31655300
 C                  2.40394400    0.09382100    0.10953100
 C                  2.86338100   -0.56124000    1.26005500
 C                  3.33227400    0.56769100   -0.82518700
 C                  4.22675200   -0.71866800    1.48118500
 H                  2.14520000   -0.93761200    1.98286100
 C                  4.69608400    0.39671000   -0.60558400
 H                  2.98358700    1.06292400   -1.72594000
 C                  5.14628000   -0.24215000    0.54772700
 H                  4.57284100   -1.21648700    2.38163600
 H                  5.40836900    0.76518800   -1.33719600
 H                  6.21038600   -0.37251700    0.71782100

-C -H -O -Si -N -F
6-31G(d,p)
****
-Br
LANL2DZ
D 1 1.0
0.428 1.0
****
-Rh
LANL2DZ
F 1 1.0
1.35 1.0
****
-Ag
LANL2DZ
F 1 1.0
1.611 1.0
****

-Br -Rh -Ag
LANL2DZ

$nbo nlmo nbonlmo naonlmo plot archive file=TS_less_alkynylation $end




