%nprocshared=28
%mem=120GB
#p opt=(calcfc,ts,noeigentest,maxstep=5,modredundant) freq=noraman b3lyp/genecp
scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

test of the TS Br-Pdcomplex

0 1
 C                 -1.55717900    1.39573400   -1.18611200
 H                 -2.44951800    1.57442900   -0.61308700
 H                 -0.91681000    2.22215200   -1.43662400
 H                 -1.18079500    0.39248400   -1.27529200
 Br                -2.67173800    1.37595300   -3.26842600
 Pd                -0.34904779    1.42592791    1.10465366
 P                 -0.44139959   -0.90124276    1.25681394
 P                 -0.20428850    3.75274830    1.04545286
 C                  1.15033437   -1.78600570    1.51225905
 C                 -1.47167155   -1.54105286    2.63941018
 C                 -1.15680027   -1.79307574   -0.18399252
 C                  1.47637519    4.48574937    1.18348603
 C                 -0.87140314    4.58314506   -0.45412223
 C                 -1.11914179    4.61550938    2.38761440
 H                  1.62325696   -1.43353371    2.43133526
 H                  0.98498767   -2.86475333    1.58423097
 H                  1.82349923   -1.58148676    0.67698465
 H                 -1.48011496   -2.63464220    2.64388010
 H                 -1.07482834   -1.18117272    3.59095901
 H                 -2.49583763   -1.17705604    2.53264524
 H                 -1.18499577   -2.87057419    0.00185138
 H                 -2.17259160   -1.43583072   -0.36768677
 H                 -0.55578539   -1.59794530   -1.07459984
 H                  2.09795577    4.14059141    0.35456758
 H                  1.42365167    5.57797820    1.16220405
 H                  1.94040841    4.16708554    2.11930793
 H                 -1.92280872    4.31642573   -0.58294367
 H                 -0.78623484    5.67000232   -0.36607937
 H                 -0.32045964    4.25007755   -1.33617416
 H                 -0.72506155    4.30706948    3.35820950
 H                 -1.02223684    5.70033960    2.28848805
 H                 -2.17663039    4.34608105    2.34312859

B 1 5 B
B 5 6 B

-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



