%nprocshared=20
%mem=40GB
%oldchk=Pd_reag.chk
%chk=Pd_r5_r6_modre_TS_SP.chk
#p b3lyp/genecp empiricaldispersion=gd3bj

Pd_r5_r6_modre_TS_SP

1 1
 C                  2.01748800   -0.92285000   -0.12628100
 C                  4.04860000   -1.89677700   -0.12294100
 C                  3.14221300   -2.80606300   -0.58629400
 N                  1.89697000   -2.17977900   -0.57876700
 N                  3.32989900   -0.74267700    0.16076000
 C                  0.61143500   -2.70837800   -1.08678400
 H                  0.71425300   -2.85492600   -2.16739900
 H                  0.43545800   -3.68311300   -0.62537600
 C                 -0.52365800   -1.75614100   -0.76883200
 C                 -1.42310700   -2.06602500    0.23414800
 C                 -0.61563900   -0.50507900   -1.44003200
 C                 -2.44790400   -1.15611600    0.57687300
 H                 -1.32672900   -3.00009400    0.77344300
 C                 -1.68955400    0.37879700   -1.15042600
 C                 -2.59029100    0.06430500   -0.10900700
 O                 -3.58606400    0.93543500    0.21896900
 O                 -3.35058500   -1.37472000    1.55249000
 O                 -1.82755600    1.42255300   -1.98834100
 C                 -3.30897400   -2.60295300    2.27894000
 H                 -2.36113100   -2.70918700    2.81888600
 H                 -4.13002600   -2.54636700    2.99300300
 H                 -3.45854400   -3.46077600    1.61352500
 C                 -4.91244000    0.53670200   -0.17307300
 H                 -5.21335000   -0.37631600    0.34617000
 H                 -5.56682000    1.35937200    0.11758500
 H                 -4.96137400    0.38849600   -1.25800600
 C                 -2.21298900    2.71822100   -1.50322500
 H                 -1.96935100    3.40568000   -2.31409000
 H                 -3.27541100    2.76468700   -1.26808500
 H                 -1.62595400    2.96792400   -0.61164300
 C                  3.74235400    0.61939400    0.53852500
 H                  4.54863400    0.56345700    1.27686500
 H                  4.11865600    1.13975600   -0.34815200
 C                  2.51850400    1.32876700    1.12553700
 C                  2.00491300    2.60178100    0.71780600
 H                  2.45710800    3.05175700   -0.16549200
 H                  0.47873700    2.36444700    0.00440400
 C                  1.47532100    3.57945100    1.74623800
 H                  2.32791800    4.08550600    2.21625000
 H                  0.83697800    4.33944500    1.29062400
 H                  0.90735500    3.06798700    2.52768800
 Pd                 0.89011800    0.74754300   -0.05189500
 H                  5.11260000   -1.98508500    0.03215700
 H                  3.27520300   -3.82774600   -0.90678300
 H                  2.29618100    1.03247500    2.15146500
 H                 -0.05790200   -0.32554000   -2.35580200

C H O N
cc-pVTZ
****
@/home/eapaloo/electrocyreact/cc-pVTZ_Pd_Basis_set.gbs/N










