! easymecp: with_freq=yes
%nprocshared=12
%mem=24GB
%chk=Bbis-3-O2.chk
#p  freq=projected  guess(read) genecp iop(1/8=1) scrf=(smd,solvent=chloroform) nosymm pop=full cphf=maxinv=12000 gfinput gfprint um06 scf=(maxcyc=400,xqc)

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0 3
  46   -3.67793403    0.07914419    2.00166289
   6   -5.26721415   -1.23826598   -0.22090192
   6   -5.31479236    1.01123644   -0.37696851
   6   -6.10868999   -0.90364119   -1.38613865
   6   -6.13590326    0.48431306   -1.48464278
   6   -6.78033324   -1.70880857   -2.29255351
   6   -6.83647348    1.12499341   -2.49495658
   6   -7.49242710   -1.07316671   -3.31193670
   1   -6.75098955   -2.79446738   -2.21032979
   6   -7.51979250    0.32254637   -3.41142929
   1   -6.85046236    2.21130216   -2.56977217
   1   -8.03438009   -1.67081978   -4.04369158
   1   -8.08125510    0.78933099   -4.21960095
   7   -3.47276322   -2.19019120    1.91917696
   6   -4.23573791   -2.95523190    1.10643638
   6   -2.70536529   -2.78325079    2.84946216
   6   -4.22171699   -4.35834158    1.24014239
   6   -2.64885313   -4.15418362    3.02902175
   1   -2.11284136   -2.11992445    3.47674381
   6   -3.43312259   -4.95893031    2.20090569
   1   -4.84702230   -4.93851481    0.56480319
   1   -2.00621661   -4.57431327    3.79869821
   1   -3.42384308   -6.04253690    2.30627151
   7   -3.67653113    2.33958783    1.69223439
   6   -3.01423973    3.09218858    2.58612459
   6   -4.40853819    2.94368783    0.72987672
   6   -3.02373376    4.47577852    2.57071353
   1   -2.45559682    2.55033605    3.34828034
   6   -4.44951309    4.35086050    0.65499541
   6   -3.75931761    5.11751742    1.57248230
   1   -2.46865993    5.03081272    3.32298830
   1   -5.04186161    4.79913231   -0.13959764
   1   -3.79408002    6.20423724    1.51745200
   6   -5.31714107    0.15393387    3.32492165
   1   -4.89107460    0.52585109    4.26374856
   1   -6.05248172    0.84131557    2.89496737
   1   -5.69729389   -0.86981436    3.40797726
   7   -5.15001142    2.28615534   -0.22403713
   7   -5.04294058   -2.47154620    0.10310499
   7   -4.83376537   -0.05931149    0.34257852
   8   -1.23652237    0.22199471    3.01230775
   8   -2.39006358    0.22355069    3.58168790

-C -H -N -O
6-31+g(d)
******
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  
****

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  






