%nprocshared=24
%mem=100GB
#p b3lyp/genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

C

0 1
 C                  4.81716400    2.52866900   -0.89054800
 C                  3.62424300    1.84120200   -0.28809400
 H                  4.88432700    2.31828700   -1.96212500
 H                  5.74026100    2.16881000   -0.42262900
 H                  4.73889000    3.60525000   -0.73583100
 O                  2.84145100    2.65996000    0.41018000
 N                  3.35388900    0.58299500   -0.40855200
 C                  4.26915800   -0.26815200   -1.18667500
 C                  4.07123600   -1.77259300   -0.92030700
 H                  5.31607700   -0.03258100   -0.97198300
 H                  4.10921100   -0.10024900   -2.25950300
 O                  4.88363900   -2.54954700   -1.42857700
 O                  3.05686400   -2.11238600   -0.19296800
 Pd                 1.78284600   -0.51598500    0.36935000
 C                  0.29895900    1.32932100    2.21330900
 C                  0.50027400    0.94691000    0.87295100
 C                 -0.72629600    2.21317200    2.57221000
 C                 -1.59304300    2.71079500    1.60106200
 C                 -0.36743300    1.48710200   -0.09271800
 C                 -1.42486800    2.33727200    0.25876300
 H                 -0.85206900    2.50561000    3.61147200
 H                 -2.39547100    3.38863700    1.88052400
 H                 -0.23390000    1.22109900   -1.13772500
 H                  0.95028300    0.93448500    2.98990000
 H                  2.06338100    2.15299500    0.74684800
 C                 -2.37447300    2.83867600   -0.79336900
 H                 -2.82896800    3.78795900   -0.50163500
 H                 -1.87682800    2.97209500   -1.75657100
 N                 -3.56398800    1.89468300   -1.08189700
 C                 -4.35122200    1.63602200    0.17522500
 H                 -3.71628600    1.11505900    0.88658200
 H                 -4.68974000    2.59239600    0.57576700
 H                 -5.19660000    0.99646400   -0.07318600
 C                 -3.08246000    0.58504800   -1.65243400
 H                 -3.95648300   -0.02455000   -1.87949500
 H                 -2.51963000    0.79370200   -2.56318900
 H                 -2.45878000    0.06646800   -0.92823700
 C                 -4.45145900    2.57064200   -2.09250600
 H                 -3.87340700    2.75986500   -2.99763700
 H                 -5.29076400    1.91190000   -2.31665000
 H                 -4.81422400    3.51039300   -1.67496000
 C                 -4.81831000   -2.91959300   -0.99637200
 H                 -5.80252600   -2.46771100   -0.85767300
 H                 -4.42188200   -2.59195600   -1.96538200
 H                 -4.91354700   -4.00944200   -1.02221400
 C                 -3.88966500   -2.43567000    0.10299000
 N                 -2.87145000   -3.27914200    0.42509800
 C                 -1.75558400   -2.83495100    1.23277100
 H                 -2.13806100   -2.18285900    2.02219900
 H                 -1.28205000   -3.69575400    1.71209000
 C                 -0.69544200   -2.04367600    0.43722800
 O                  0.35096600   -1.78658700    1.15273800
 O                 -0.90218600   -1.71324800   -0.73595300
 O                 -4.05324000   -1.34640500    0.66156800
 H                 -2.70590400   -4.06629700   -0.18820500

-C -H -O -N 0
cc-pVTZ
****
Pd     0
S    9   1.00
    247.2020000              0.0006240
     20.7937000             -0.0501980
     13.0019000              0.2962420
      8.1256200             -0.2640150
      4.8884200             -0.5037150
      1.3920600              0.8177430
      0.6383820              0.4964090
      0.1588280              0.0323180
      0.0757930             -0.0110230
S    9   1.00
    247.2020000             -0.0002000
     20.7937000              0.0158670
     13.0019000             -0.0968700
      8.1256200              0.1017160
      4.8884200              0.1434910
      1.3920600             -0.3291740
      0.6383820             -0.2996310
      0.1588280              0.2591500
      0.0757930              0.5993290
S    9   1.00
    247.2020000             -0.0002890
     20.7937000              0.0100490
     13.0019000             -0.1055420
      8.1256200              0.0255180
      4.8884200              0.5196830
      1.3920600             -1.4174220
      0.6383820              0.4318030
      0.1588280              1.8563460
      0.0757930             -0.9626340
S    9   1.00
    247.2020000             -0.0008060
     20.7937000              0.0673350
     13.0019000             -0.3972070
      8.1256200              0.4583510
      4.8884200              0.5570950
      1.3920600             -3.2352070
      0.6383820              3.4344500
      0.1588280             -0.8478430
      0.0757930             -1.3772410
S    1   1.00
      0.0331840              1.0000000
P    8   1.00
     24.8824000             -0.0017220
     15.5517000              0.0315340
      6.9234300             -0.2010620
      1.9228600              0.4525720
      0.9711910              0.4799470
      0.4769190              0.2040450
      0.1938660              0.0225170
      0.0787920             -0.0006140
P    8   1.00
     24.8824000             -0.0002120
     15.5517000             -0.0068010
      6.9234300              0.0539880
      1.9228600             -0.1486710
      0.9711910             -0.1667440
      0.4769190             -0.0347260
      0.1938660              0.3263210
      0.0787920              0.5599760
P    8   1.00
     24.8824000              0.0002580
     15.5517000             -0.0165210
      6.9234300              0.1208050
      1.9228600             -0.3642750
      0.9711910             -0.3807400
      0.4769190              0.2890590
      0.1938660              0.6824540
      0.0787920              0.2585140
P    8   1.00
     24.8824000              0.0034320
     15.5517000             -0.0345360
      6.9234300              0.2162500
      1.9228600             -0.8692850
      0.9711910             -0.2962990
      0.4769190              1.5226960
      0.1938660             -0.2638220
      0.0787920             -0.7598920
P    1   1.00
      0.0316530              1.0000000
D    7   1.00
     29.0204000              0.0021720
      6.4114900             -0.0479580
      3.9973600              0.1033430
      1.8874200              0.2932100
      0.9132080              0.3716870
      0.4256750              0.3064560
      0.1877270              0.1666290
D    7   1.00
     29.0204000             -0.0023520
      6.4114900              0.0544140
      3.9973600             -0.1263090
      1.8874200             -0.3977950
      0.9132080             -0.2964330
      0.4256750              0.2617170
      0.1877270              0.5376890
D    7   1.00
     29.0204000              0.0037610
      6.4114900             -0.0967630
      3.9973600              0.2519190
      1.8874200              0.7039300
      0.9132080             -0.3283750
      0.4256750             -0.8381000
      0.1877270              0.3242530
D    1   1.00
      0.0757900              1.0000000
F    1   1.00
      2.2329000              1.0000000
F    1   1.00
      0.6384000              1.0000000
G    1   1.00
      1.3721000              1.0000000
****

PD     0
PD-ECP     4     28
g potential
  1
2      1.0000000              0.0000000
s-g potential
  2
2     12.79882500           240.26278900
2      5.80052800            34.72996100
p-g potential
  4
2     11.87469700            56.74692900
2     11.47433500           113.44441700
2      5.51599900             9.34563900
2      5.24804300            18.34544700
d-g potential
  4
2      8.50221200            28.59555400
2      7.98332400            43.45392100
2      3.10762800             1.85228600
2      2.47673400             1.40676500
f-g potential
  2
2      9.67957100           -10.98725500
2      9.69134900           -14.62619000

solventname=HFIP 
eps=16.7
epsinf=1.625625



