%nproc=12  
%Mem=12000MB
%Chk=bh_c5_O2_S_H
#p SCRF(SMD,Solvent=acetone) M06/genecp nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

-1 1
 P                 -2.66822200    1.04358800   -1.33237000
 C                 -1.75620400    2.38912600   -0.48544200
 C                 -1.90219600    3.68402600   -0.99800700
 C                 -0.94313200    2.18168100    0.62959300
 C                 -1.25443200    4.75559700   -0.39555400
 H                 -2.52786800    3.85177200   -1.87703500
 C                 -0.28772500    3.25717700    1.22818000
 H                 -0.81903700    1.18016100    1.04142200
 C                 -0.44364900    4.54286900    0.71975000
 H                 -1.37733700    5.75909100   -0.80024100
 H                  0.34437200    3.08505000    2.09805800
 H                  0.06657600    5.38168100    1.19104400
 C                 -2.17211800   -0.47857000   -0.44496800
 C                 -2.98058500   -1.10077000    0.50999600
 C                 -0.92404400   -1.03668900   -0.75457100
 C                 -2.54623500   -2.26073200    1.14745500
 H                 -3.95588500   -0.68485000    0.76029800
 C                 -0.48962500   -2.18755800   -0.10757400
 H                 -0.29048500   -0.55720000   -1.50342800
 C                 -1.30179700   -2.80340900    0.84316100
 H                 -3.18635300   -2.73977800    1.88680600
 H                  0.48425300   -2.60926500   -0.35126300
 H                 -0.96432000   -3.70935900    1.34433000
 C                 -4.39782500    1.36397900   -0.82447300
 C                 -4.71417000    1.85735900    0.44826800
 C                 -5.42423500    1.13079300   -1.74214000
 C                 -6.03803700    2.10465200    0.79352800
 H                 -3.92203700    2.04498100    1.17452800
 C                 -6.75004800    1.38737700   -1.39784600
 H                 -5.18591000    0.75735800   -2.73945400
 C                 -7.05639900    1.87397800   -0.13079500
 H                 -6.27610000    2.48597400    1.78545500
 H                 -7.53131300    1.22229500   -2.13919000
 H                 -8.09117500    2.08161100    0.13815100
 C                 -0.39843000    1.44315500   -3.31515200
 C                  0.76188000    1.77766900   -3.07100000
 C                  2.09324100    2.18133800   -2.74684400
 C                  2.31908700    3.18800800   -1.79071800
 C                  3.20636000    1.57983100   -3.35944400
 C                  3.61226900    3.57568100   -1.46217100
 H                  1.46095200    3.66136900   -1.31099400
 C                  4.49715700    1.97011200   -3.02425200
 H                  3.04336900    0.79967200   -4.10259000
 C                  4.70714900    2.96866400   -2.07504200
 H                  3.76656800    4.35681600   -0.71853000
 H                  5.34682900    1.49038600   -3.50885000
 H                  5.71990300    3.27214500   -1.81381100
 Pd                -2.30529600    0.89283900   -3.62014500
 O                 -3.85560300    0.28188600   -4.83289600
 O                 -2.70342900    0.56627800   -5.56840600
 C                 -6.38372600    2.42893100   -4.63784400
 O                 -6.96488600    1.35703700   -4.60479700
 C                 -7.05314000    3.74911400   -4.38995100
 H                 -6.79727400    4.47016900   -5.17507200
 H                 -8.13825400    3.62401900   -4.33600200
 H                 -6.69096500    4.16345100   -3.43939600
 O                 -5.08898700    2.55860800   -4.87159500
 H                 -4.65673900    1.62575700   -4.92002800

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        


