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

Transition state B-C

0 1
 C                  4.56102000    1.18043000    1.83318500
 C                  3.16816600    0.66513500    1.55137200
 H                  5.00611300    1.61345700    0.93150400
 H                  5.20953800    0.36008900    2.16133300
 H                  4.51819100    1.93593000    2.61810600
 O                  2.21702100    1.07034700    2.32152000
 N                  2.93188000   -0.15809900    0.55535000
 C                  3.99026100   -0.65389600   -0.32122900
 C                  3.50415400   -1.83656900   -1.17526400
 H                  4.86437400   -0.99361500    0.24597600
 H                  4.33471600    0.13086700   -1.00818200
 O                  4.29842800   -2.39995300   -1.92399000
 O                  2.24714800   -2.17523400   -1.05409200
 Pd                 1.12893100   -0.96611600    0.17920800
 C                 -0.97338500   -0.44783300    2.18839900
 C                 -0.13141900    0.34375200    1.37487900
 C                 -2.31542200   -0.13424000    2.38849800
 C                 -2.83811200    1.03032900    1.82144500
 C                 -0.67465800    1.54268500    0.83607900
 C                 -2.01111200    1.88020200    1.08666700
 H                 -2.95595900   -0.78757900    2.97206900
 H                 -3.88177200    1.28739300    1.97414600
 H                 -0.56722200   -1.34728800    2.64275700
 H                  1.11121100    0.57703500    1.84845000
 C                  0.21434700    2.57189300    0.17230600
 H                 -0.06828500    3.56734400    0.52254200
 H                  1.25968500    2.40410800    0.43080900
 N                  0.19078300    2.69354600   -1.36870500
 C                 -1.21751900    2.74100000   -1.89892500
 H                 -1.70206100    1.79103800   -1.67964200
 H                 -1.74403500    3.57225800   -1.43027400
 H                 -1.16621100    2.89806400   -2.97713000
 C                  0.91573900    1.54658500   -2.02111200
 H                  0.94422200    1.73068300   -3.09659200
 H                  1.92785800    1.49994200   -1.61977600
 H                  0.36396200    0.63115500   -1.80966700
 C                  0.90063500    3.97557100   -1.71864600
 H                  1.91013500    3.93921000   -1.30742900
 H                  0.94257300    4.06748200   -2.80418000
 H                  0.35097700    4.81611000   -1.29397100
 C                 -5.76018100    0.36734000   -0.60086300
 H                 -5.91174300    0.37434200   -1.68462600
 H                 -6.72753200    0.36201600   -0.09460700
 H                 -5.23230500    1.28859900   -0.32476200
 C                 -4.94034900   -0.82236800   -0.12879400
 N                 -4.02177500   -1.27736400   -1.02914100
 C                 -2.93260200   -2.15621900   -0.64574300
 H                 -3.05258400   -2.41588600    0.40636100
 H                 -2.95065900   -3.08816800   -1.22623900
 C                 -1.57415400   -1.46978500   -0.86103400
 O                 -0.60608300   -2.03092300   -0.22122000
 O                 -1.49942700   -0.47752000   -1.60139700
 O                 -5.09416700   -1.31811100    0.98954300
 H                 -3.82183900   -0.69234700   -1.83196200
 H                 -2.41419400    2.81957700    0.71863900

-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



