%nprocshared=28
%mem=120GB
#p opt=(calcfc,ts,modredundant,noeigentest,maxstep=15) freq=noraman
b3lyp/genecp scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

test of the TS CH3COO_Pd

0 1
 C                 -1.60316200    1.35872400   -1.10527200
 H                 -2.54603700    1.52427300   -0.60987900
 H                 -0.97250600    2.19309200   -1.34487500
 H                 -1.23745500    0.35619600   -1.23444500
 O                 -2.44872100    1.42375800   -2.85304500
 C                 -1.64900100    1.24090900   -3.85047100
 C                 -2.28981800    1.37120400   -5.22013100
 H                 -3.35059700    1.12034400   -5.19652000
 H                 -2.19422600    2.41184600   -5.54643500
 H                 -1.77234800    0.74142500   -5.94496700
 O                 -0.42938600    1.00596500   -3.74990000
 Pd                -0.35097100    1.40842800    1.12911900
 P                 -0.48872666   -0.88504206    1.33558288
 P                 -0.15561665    3.70477025    1.02210965
 C                  1.10115668   -1.79026819    1.08595317
 C                 -1.05654934   -1.47643704    2.99085807
 C                 -1.64488000   -1.73142113    0.17101810
 C                 -1.25973400    4.55638574   -0.18784670
 C                  1.52384966    4.32371658    0.56770668
 C                 -0.51175031    4.58156035    2.60833558
 C                  1.46062431   -2.92691760    1.81991974
 C                  1.97406897   -1.31136486    0.09870298
 C                 -0.63892238   -0.75537120    4.11869900
 C                 -1.86387988   -2.60684325    3.16552671
 C                 -1.37599794   -2.97559675   -0.41135021
 C                 -2.85637068   -1.08855301   -0.12101307
 C                 -2.55153880    4.04059292   -0.36360625
 C                 -0.87335618    5.68905079   -0.91443905
 C                  2.24476165    3.60140341   -0.39383348
 C                  2.09384758    5.47490127    1.12421126
 C                 -0.09303598    3.96784940    3.79768223
 C                 -1.16076328    5.82022069    2.67304747
 C                  2.67071429   -3.57472534    1.56767427
 H                  0.80078626   -3.31328737    2.58858537
 C                  3.17667094   -1.96604309   -0.16003899
 H                  1.71336230   -0.42014895   -0.46434708
 C                 -1.00930078   -1.16619256    5.39772139
 H                 -0.02774816    0.13365519    3.99363423
 C                 -2.24306193   -3.01068438    4.44645477
 H                 -2.19865991   -3.17763338    2.30661241
 C                 -2.30581072   -3.56835159   -1.26706147
 H                 -0.44460075   -3.48887007   -0.20015095
 C                 -3.78881823   -1.68714606   -0.96579859
 H                 -3.06727818   -0.11493523    0.31138899
 C                 -3.44533326    4.65512801   -1.23856930
 H                 -2.85539580    3.15233827    0.18236813
 C                 -1.76561462    6.29652143   -1.79892365
 H                  0.12151174    6.10303890   -0.79426281
 C                  3.50569407    4.03127248   -0.80243233
 H                  1.81950271    2.69691526   -0.81863582
 C                  3.36165351    5.89785592    0.72221553
 H                  1.55367067    6.04695429    1.87019518
 C                 -0.30550393    4.58874977    5.02682506
 H                  0.39534045    2.99850404    3.76061843
 C                 -1.38339614    6.43541135    3.90596113
 H                 -1.49381495    6.31173801    1.76584219
 C                  3.52880668   -3.09894313    0.57621552
 H                  2.94022758   -4.45280239    2.14561919
 H                  3.84232290   -1.58663477   -0.92848914
 C                 -1.81480418   -2.29445717    5.56423385
 H                 -0.67791293   -0.60055775    6.26249307
 H                 -2.87178115   -3.88670897    4.56922553
 C                 -3.51424208   -2.92879080   -1.54280531
 H                 -2.08514047   -4.53194402   -1.71483481
 H                 -4.72435100   -1.18102189   -1.18073766
 C                 -3.05303259    5.78418965   -1.96020016
 H                 -4.44329045    4.24770297   -1.36376466
 H                 -1.45382561    7.17204764   -2.35922264
 C                  4.06816544    5.18037761   -0.24305049
 H                  4.05247823    3.46456916   -1.54907843
 H                  3.79478662    6.78998453    1.16292984
 C                 -0.95392576    5.82412045    5.08380563
 H                  0.02577304    4.10431184    5.93962771
 H                 -1.89096093    7.39392572    3.94354033
 H                  4.46900456   -3.60435225    0.38141164
 H                 -2.11096031   -2.60981517    6.55932471
 H                 -4.23626209   -3.39194027   -2.20729489
 H                 -3.74538034    6.25817821   -2.64822093
 H                  5.05369945    5.51099593   -0.55420506
 H                 -1.12764283    6.30405994    6.04133670

A 5 1 12 F

-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



