%nproc=12  
%Mem=20000MB
%Chk=bh_TS-10red-elim
#p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 P                 -3.12260600    1.12269800   -0.88694400
 C                 -1.98739500    2.24880300    0.02245000
 C                 -2.00695700    3.61462300   -0.30523800
 C                 -1.09878000    1.79208900    1.00764500
 C                 -1.16001100    4.50947900    0.34917500
 H                 -2.67662900    3.97469700   -1.08196200
 C                 -0.24655000    2.69017300    1.65643500
 H                 -1.06628500    0.73841000    1.26752100
 C                 -0.27591600    4.04820200    1.32930900
 H                 -1.18033900    5.56296500    0.08397400
 H                  0.44094800    2.32593300    2.41513100
 H                  0.39257100    4.74351700    1.82984700
 C                 -2.40586600   -0.54765200   -0.60614100
 C                 -2.90940800   -1.45042600    0.34091500
 C                 -1.29249900   -0.91328600   -1.38379300
 C                 -2.30734900   -2.70114800    0.50774300
 H                 -3.76670900   -1.18337100    0.95115300
 C                 -0.68953500   -2.15844800   -1.20709800
 H                 -0.89614900   -0.22031100   -2.12197600
 C                 -1.19790200   -3.05649000   -0.26261600
 H                 -2.70674200   -3.39529000    1.24247800
 H                  0.17334600   -2.42916500   -1.80972600
 H                 -0.73108900   -4.02888600   -0.12996000
 C                 -4.69119600    1.14970400    0.06250700
 C                 -4.74545400    1.42846700    1.43728800
 C                 -5.87893000    0.86850900   -0.63179100
 C                 -5.97132900    1.41974000    2.10570600
 H                 -3.83411000    1.65223000    1.98430900
 C                 -7.10235800    0.85476700    0.04065900
 H                 -5.84564600    0.65904600   -1.69915700
 C                 -7.14944400    1.13185600    1.40979300
 H                 -6.00607300    1.63880300    3.16957300
 H                 -8.01626400    0.63557000   -0.50483100
 H                 -8.10205900    1.12813500    1.93270800
 C                 -1.48334900    2.33632400   -3.68527400
 C                 -0.32178200    2.70564100   -3.52405100
 C                  1.00705600    3.11785500   -3.20493400
 C                  1.45083200    3.06391800   -1.86458600
 C                  1.89323300    3.59029000   -4.19546100
 C                  2.73937900    3.47530800   -1.53093300
 H                  0.77486700    2.69893700   -1.09757500
 C                  3.18223900    3.99721600   -3.85203700
 H                  1.56061200    3.63550700   -5.22863900
 C                  3.61006200    3.94305100   -2.52138800
 H                  3.06326600    3.43168500   -0.49417800
 H                  3.85481300    4.35923300   -4.62541100
 H                  4.61486800    4.26274400   -2.25828400
 Pd                -3.23803400    1.67882100   -3.21369100
 C                 -2.80315900    2.22384400   -5.05461800
 C                 -2.78603500    2.48202100   -6.26088500
 C                 -2.74248700    2.80163100   -7.64584200
 C                 -2.55209500    1.79138800   -8.61538900
 C                 -2.88131000    4.14053600   -8.07666300
 C                 -2.50026900    2.11541500   -9.96930600
 H                 -2.44645500    0.75945300   -8.29307500
 C                 -2.82650500    4.45328700   -9.43299200
 H                 -3.02817400    4.92327300   -7.33801400
 C                 -2.63673500    3.44472600  -10.38405500
 H                 -2.35343200    1.32828100  -10.70419200
 H                 -2.93239800    5.48753300   -9.74979200
 H                 -2.59602900    3.69291600  -11.44119500

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 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        


