%nprocshared=20
%mem=20GB
#p opt=(calcfc,ts,noeigentest,maxstep=8) freq=noraman b3lyp/genecp
scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

test of the TS NH3-Pdcomplex

1 1
 C                 -1.28403800    1.81457700   -1.11320600
 H                 -2.20710800    2.08704000   -0.63147700
 H                 -0.52156200    2.55589000   -1.27394000
 H                 -1.11691700    0.79715300   -1.41952100
 N                 -2.09656100    2.24068600   -2.93080000
 H                 -1.41248700    2.07812700   -3.66388000
 H                 -2.38656100    3.21365800   -2.95988900
 H                 -2.90593100    1.65006500   -3.09718100
 Pd                -0.33086771    1.31560174    1.04331668
 P                 -0.68688762   -0.96726088    0.71287082
 P                  0.07274862    3.57327196    1.46589244
 C                  0.78347700   -2.06653084    0.81921119
 C                 -1.84571363   -1.74589264    1.91005242
 C                 -1.42757571   -1.46080372   -0.89675171
 C                  1.81570604    4.06038896    1.79114852
 C                 -0.42692353    4.76071453    0.15302027
 C                 -0.80355307    4.25041545    2.93432042
 H                  1.24849696   -1.96412504    1.80199441
 H                  0.49672930   -3.11059254    0.66453322
 H                  1.51382614   -1.77911694    0.05983963
 H                 -1.97514623   -2.80930984    1.69000869
 H                 -1.45693697   -1.63384446    2.92432171
 H                 -2.81719190   -1.24980228    1.85589622
 H                 -1.58340943   -2.54268686   -0.93649675
 H                 -2.38785213   -0.95680970   -1.02736597
 H                 -0.76727674   -1.16290250   -1.71390292
 H                  2.43380642    3.81804263    0.92407169
 H                  1.88505997    5.13306711    1.99301096
 H                  2.19695003    3.50779965    2.65250421
 H                 -1.49409525    4.65107519   -0.05267964
 H                 -0.22643676    5.78995861    0.46402665
 H                  0.12489721    4.54912387   -0.76524484
 H                 -0.49226844    3.70902212    3.83013626
 H                 -0.58279515    5.31391233    3.06205128
 H                 -1.88104668    4.12191322    2.81044172

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
-Pd  0
sdd
****
-Br     0
S   2   1.00
      1.1590000             -3.0378769
      0.7107000              3.3703735
S   1   1.00
      0.1905000              1.0000000
P   2   1.00
      2.6910000             -0.1189800
      0.4446000              1.0424471
P   1   1.00
      0.1377000              1.0000000
P   1   1.00
      0.0376                 1.0
D   1   1.00
      0.4340                 1.0
****

-BR     0
BR-ECP     3     28
f potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-f potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-f potential
  5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-f potential
  5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd



