%nprocshared=20
%mem=40GB
#p opt=(calcfc,ts,modredundant,noeigentest,maxstep=15) freq=noraman
b3lyp/genecp scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

test of the TS CH3COO_Pd2complex

0 1
 C                 -1.13247700    1.29882400   -1.21247500
 H                 -2.14705700    1.32282400   -0.85071100
 H                 -0.59612500    2.21448900   -1.38595400
 H                 -0.60671100    0.36428800   -1.29628400
 O                 -1.79681000    1.20915100   -3.04430900
 C                 -0.87928900    1.18404900   -3.95286100
 C                 -1.38963300    1.04181000   -5.37530800
 H                 -2.36073000    1.52136300   -5.50323700
 H                 -0.67182000    1.45624600   -6.08398600
 H                 -1.50914400   -0.02424900   -5.59359800
 O                  0.34478300    1.23888800   -3.72629100
 P                 -0.68770300   -0.93385200    1.35246500
 P                 -0.44799900    3.71945600    1.12931800
 C                 -0.69886900   -1.66781000    3.03854200
 H                 -1.53636200   -1.26237800    3.61022700
 H                 -0.79381800   -2.75608400    2.98506000
 H                  0.22826700   -1.41392500    3.55683100
 C                 -2.20934300   -1.64652700    0.60473800
 H                 -2.21385200   -2.73625800    0.69690600
 H                 -3.09043400   -1.24018100    1.10574200
 H                 -2.25887100   -1.37797300   -0.45272800
 C                  0.62950000   -1.90494400    0.51279600
 H                  0.44269700   -2.97813000    0.61134700
 H                  0.65729100   -1.64333500   -0.54738700
 H                  1.60044800   -1.66763300    0.95259100
 C                 -0.33142200    4.60305400    2.73762100
 H                  0.58223600    4.30497500    3.25625400
 H                 -0.31953000    5.68568800    2.58283500
 H                 -1.18608400    4.33956100    3.36432700
 C                  0.93272500    4.46702200    0.17115700
 H                  0.90157000    4.10475000   -0.85888000
 H                  0.85737700    5.55816000    0.16905300
 H                  1.88822600    4.17392300    0.61115600
 C                 -1.91386500    4.51299800    0.35199000
 H                 -2.81347700    4.25380600    0.91413500
 H                 -1.80241600    5.60079800    0.33345700
 H                 -2.02930400    4.14855100   -0.67109600
 Pt                -0.52586200    1.39001700    1.20808600

B 1 5 B
B 1 12 B

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
-Pt  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





