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

Transition state B-C

0 1
 C                 -5.22026700   -1.96119100   -1.23789700
 C                 -3.88543600   -1.55620300   -0.65010600
 H                 -5.36147200   -1.50456000   -2.22373800
 H                 -6.04286200   -1.62286500   -0.59844800
 H                 -5.26150400   -3.04644100   -1.33455100
 O                 -3.04551200   -2.48712200   -0.37925300
 N                 -3.60205100   -0.28941600   -0.42707900
 C                 -4.54699600    0.78201500   -0.72914600
 C                 -3.96318300    2.16022300   -0.38652300
 H                 -5.47963800    0.66972100   -0.16095400
 H                 -4.81755400    0.79474300   -1.79295800
 O                 -4.63875800    3.16705800   -0.58575100
 O                 -2.75383000    2.18046800    0.10976100
 Pd                -1.84907600    0.35072200    0.32913800
 C                 -0.64926700   -1.86533200    1.99144500
 C                 -0.80602700   -1.52945800    0.62906900
 C                  0.53565200   -2.42452200    2.46863300
 C                  1.58119000   -2.68570900    1.58235800
 C                  0.26633400   -1.81076800   -0.24417500
 C                  1.45789400   -2.38332600    0.21523500
 H                  0.64243400   -2.67918300    3.51915600
 H                  2.49129400   -3.15310200    1.94924800
 H                  0.15054900   -1.59903900   -1.30427100
 H                 -1.47393200   -1.69405200    2.67893300
 H                 -1.96318200   -1.88012200    0.12018100
 C                  2.56186400   -2.76105100   -0.73796100
 H                  3.11418600   -3.62708400   -0.36728400
 H                  2.16696100   -3.00145300   -1.72701200
 N                  3.63334200   -1.67793100   -0.98148400
 C                  4.23597600   -1.22301100    0.32073000
 H                  3.45846300   -0.77681400    0.93608200
 H                  4.66824500   -2.08781600    0.82514200
 H                  5.00058000   -0.47456100    0.11971800
 C                  3.03704100   -0.49930700   -1.70364100
 H                  3.82281500    0.23919400   -1.86302600
 H                  2.65030900   -0.83921700   -2.66533600
 H                  2.23414700   -0.06260000   -1.11403300
 C                  4.71400200   -2.28168100   -1.84071800
 H                  4.26978500   -2.62720900   -2.77482700
 H                  5.46483100   -1.51768400   -2.04346000
 H                  5.16576800   -3.11814700   -1.30692100
 C                  5.09697300    2.91918000   -0.98165200
 H                  4.53632000    3.47596300   -1.73738600
 H                  5.89338300    3.55808800   -0.58723200
 H                  5.57876200    2.05785900   -1.45644000
 C                  4.24513100    2.43117500    0.17858600
 N                  2.92972600    2.76097100    0.12294100
 C                  1.94618500    2.27445600    1.06936700
 H                  2.42208000    1.52703300    1.70950100
 H                  1.58817700    3.07891400    1.72363300
 C                  0.73707900    1.64946600    0.35368900
 O                 -0.16186600    1.21963900    1.16882200
 O                  0.71003500    1.59619300   -0.88589800
 O                  4.73852900    1.78298500    1.10860800
 H                  2.55777500    3.13831400   -0.73878000

-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



