%nproc=8  
%Mem=12000MB
%Chk=bh_TS_3_OAc
#p SCRF(SMD,Solvent=acetone) M06/genecp nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

-1 1
 C                  0.54860900    2.70967300   -2.32322700
 H                  0.87004900    2.61388300   -3.36134400
 H                  1.20054300    3.31591800   -1.68792100
 C                 -0.82161300    2.58440700   -2.00080600
 H                 -1.55422400    2.30004400   -2.75887600
 C                 -1.27430900    2.76089900   -0.67866800
 H                 -2.22298100    2.34301100   -0.36407000
 H                 -0.60001600    3.14372600    0.08417400
 O                 -2.31092300    4.61153900   -0.67526800
 C                 -3.50854600    4.41092100   -1.06306900
 C                 -4.36192700    5.67005600   -1.21020100
 H                 -4.53965100    5.86454900   -2.27709200
 H                 -5.34502400    5.51739000   -0.74659900
 H                 -3.88329200    6.55302600   -0.77187100
 O                 -4.03540500    3.32003100   -1.34600100
 Pd                 0.24913300    0.88863200   -1.23592700
 P                 -0.81293500   -0.92497000   -0.11335600
 C                 -2.42984500   -0.61075200    0.69611700
 C                 -2.72012400   -0.96851900    2.01542800
 C                 -3.39027300    0.09845100   -0.03856800
 C                 -3.94554400   -0.62681300    2.58528600
 H                 -1.98616800   -1.51197500    2.60992400
 C                 -4.61276600    0.43624200    0.52855700
 H                 -3.17547800    0.40346400   -1.06499200
 C                 -4.89295600    0.07374900    1.84531900
 H                 -4.15636600   -0.90821500    3.61620500
 H                 -5.33134100    1.00872500   -0.05559200
 H                 -5.84592000    0.34648700    2.29643900
 C                 -1.18628500   -2.23607300   -1.34669000
 C                 -2.43214700   -2.85365200   -1.47819700
 C                 -0.13681200   -2.61730700   -2.19522100
 C                 -2.62981600   -3.83571300   -2.44723400
 H                 -3.25652900   -2.57036600   -0.82354300
 C                 -0.33677400   -3.60455900   -3.15412600
 H                  0.83619900   -2.12847200   -2.09481500
 C                 -1.58434700   -4.21290800   -3.28471800
 H                 -3.60622600   -4.30877200   -2.54459400
 H                  0.48433800   -3.89691900   -3.80752900
 H                 -1.74041100   -4.98035400   -4.04162400
 C                  0.15088600   -1.84346100    1.14722100
 C                 -0.15129500   -3.16348600    1.50292200
 C                  1.21634000   -1.19087800    1.77351200
 C                  0.59299500   -3.81507800    2.48048800
 H                 -0.97836200   -3.68258700    1.01539700
 C                  1.96016100   -1.84557700    2.75374400
 H                  1.48701000   -0.17863900    1.46488700
 C                  1.64837200   -3.15459900    3.10845900
 H                  0.35081800   -4.84166800    2.75210100
 H                  2.79137200   -1.33177400    3.23523700
 H                  2.23152300   -3.66677600    3.87262600
 C                  3.02255700    0.06858200   -0.72437600
 O                  2.95161500    1.03164400    0.05697700
 O                  2.10470700   -0.32344500   -1.52280800
 C                  4.27949800   -0.78657300   -0.72090200
 H                  4.15682100   -1.58623100    0.02447300
 H                  4.45446000   -1.26310800   -1.69215500
 H                  5.15639800   -0.19565300   -0.43274700

Pd     0 
S   1   1.00
      2.7870000              1.0000000        
S   1   1.00
      1.9650000              1.0000000        
S   1   1.00
      0.6243000              1.0000000        
S   1   1.00
      0.1496000              1.0000000        
S   1   1.00
      0.0436000              1.0000000        
P   1   1.00
      5.9990000              1.0000000        
P   1   1.00
      1.4430000              1.0000000        
P   1   1.00
      0.5264000              1.0000000        
P   1   1.00
      0.0899000              1.0000000        
P   1   1.00
      0.0262000              1.0000000        
D   2   1.00
      6.0910000              0.0376146        
      1.7190000              0.5200479        
D   1   1.00
      0.6056000              1.0000000        
D   1   1.00
      0.1883000              1.0000000        
F   1   1.00
      1.4720000              1.0000000        
****
C P H O 0 
6-311++G**
****

PD     0
PD-ECP     3     28
f-ul potential
  5
0    598.3336444             -0.0563177        
1    162.4298290            -20.1288036        
2     51.5714771           -105.8197923        
2     16.4888260            -42.5733345        
2      5.8287656             -3.6165086        
s-ul potential
  5
0     73.3806304              3.0003651        
1     14.7550438             32.4350093        
2     17.8350204            459.0830383        
2     12.7111477           -868.0629029        
2      9.3292063            514.4726098        
p-ul potential
  5
0     55.6689877              4.9593099        
1     64.2337771             21.1711029        
2     17.6254952            605.0560092        
2     11.9058155           -726.9641846        
2      8.5100832            396.3274883        
d-ul potential
  5
0     49.9994728              3.0508745        
1     39.7477547             22.2506580        
2     11.4321366            674.8357698        
2      9.1790080          -1040.8554048        
2      7.5624429            505.9375147        


