%nprocshared=24
%mem=90GB
#p b3lyp/genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene) 

TS J-K

0 1
 C                 -3.00397500   -2.47280900    2.80468900
 C                 -4.32973700   -2.63486400    2.39700800
 C                 -4.71343000   -2.33103700    1.09150700
 C                 -3.77016100   -1.84666500    0.17368500
 C                 -2.41403300   -1.65318200    0.57943900
 C                 -2.06622900   -1.98794100    1.89940800
 H                 -5.07603300   -3.00869900    3.09359600
 H                 -5.74405100   -2.47768600    0.79375700
 H                 -1.03796000   -1.84475900    2.20488400
 C                 -1.48559500   -1.09213400   -0.41006700
 O                 -4.06566200   -1.52854800   -1.11095200
 C                 -5.38152500   -1.73087300   -1.66912700
 H                 -6.12990000   -1.37733200   -0.94873400
 C                 -5.42621900   -0.84905200   -2.90941600
 H                 -4.66128400   -1.16347800   -3.62806300
 H                 -6.40795100   -0.92096600   -3.39033700
 H                 -5.23661200    0.19467900   -2.64375800
 Ru                 0.21231400   -0.20763100   -0.35544400
 C                  0.20520100    1.80728600    0.15161200
 N                  1.29567200    2.59353900    0.23032900
 N                 -0.88350900    2.55349500    0.42064700
 C                  0.95614900    4.01340100    0.45181400
 H                  1.13935100    4.57864100   -0.46977700
 H                  1.57262700    4.43344000    1.24972400
 C                 -0.53126800    3.93681700    0.81437000
 H                 -1.14544200    4.65542100    0.26713300
 H                 -0.71091000    4.06962300    1.88692800
 Cl                 1.02070300   -0.69625200    1.88915500
 Cl                -0.18238900    0.37451800   -2.71448300
 H                 -1.98813900   -0.90823800   -1.35715300
 C                 -0.12521000   -2.39942000   -0.95350300
 H                 -0.26305800   -3.12122700   -0.15385200
 H                 -0.65705100   -2.60141500   -1.88053700
 C                  1.22599100   -1.90478800   -1.10572400
 H                  1.56745200   -1.63918900   -2.10440100
 C                 -2.24801100    2.11794300    0.53054700
 C                 -3.11454000    2.33589700   -0.55412400
 C                 -2.70890700    1.58015700    1.74727200
 C                 -4.45556700    1.96195300   -0.41049300
 C                 -4.05371700    1.21199700    1.83566700
 C                 -4.94079600    1.39201500    0.76906200
 H                 -5.13597200    2.12550200   -1.24284100
 H                 -4.41450700    0.76545100    2.75899600
 C                  2.65665400    2.19276500    0.01262000
 C                  3.17751000    2.13780500   -1.29088500
 C                  3.46673200    1.93447300    1.13999900
 C                  4.50481800    1.71328000   -1.45286200
 C                  4.78439600    1.53145000    0.92488300
 C                  5.31695000    1.39426300   -0.36551100
 H                  4.90772400    1.64329600   -2.46131000
 H                  5.41296200    1.31150400    1.78543900
 C                 -1.78731600    1.40379700    2.92656300
 H                 -1.38778700    2.36670600    3.27152400
 H                 -2.31696200    0.94529900    3.76695700
 H                 -0.93179200    0.76929200    2.68001400
 C                 -2.62154200    2.95444300   -1.83720300
 H                 -1.84595200    2.33366500   -2.29693900
 H                 -3.44090000    3.06634000   -2.55445300
 H                 -2.18875600    3.94907200   -1.66958200
 C                 -6.38998800    0.99206100    0.90748400
 H                 -6.92760400    1.67216800    1.58174400
 H                 -6.90849000    1.00720500   -0.05710000
 H                 -6.47969300   -0.01541900    1.32935500
 C                  2.94589100    2.13215800    2.54111400
 H                  2.92207400    3.19967000    2.80227300
 H                  1.93756500    1.73069200    2.65541500
 H                  3.59093100    1.63160200    3.26976800
 C                  2.39579700    2.57902100   -2.50372200
 H                  1.35081500    2.78923700   -2.27813800
 H                  2.85145700    3.48315800   -2.92982800
 H                  2.40103500    1.80752500   -3.27911500
 C                  6.74376200    0.93751900   -0.55692800
 H                  6.97362300    0.06444600    0.06530800
 H                  6.94388700    0.67023900   -1.59993700
 H                  7.45328900    1.72715900   -0.27501400
 H                 -2.70325300   -2.71955000    3.81855200
 C                 -5.59957700   -3.20709000   -1.99315300
 H                 -5.50415900   -3.83791400   -1.10433600
 H                 -6.59971100   -3.35771200   -2.41521200
 H                 -4.85896100   -3.54002600   -2.72901600
 C                  2.29962900   -2.49245600   -0.24002000
 O                  3.42547100   -1.76148100   -0.35791200
 O                  2.19604800   -3.50569200    0.42117800
 C                  4.55821600   -2.12971200    0.45326600
 H                  4.21620200   -2.70747800    1.31533400
 H                  4.97837100   -1.18366400    0.79701800
 C                  5.57006300   -2.91357300   -0.38533000
 C                  6.80657800   -3.23044900    0.40986800
 C                  8.03178400   -2.78484700    0.12405000
 H                  6.65827300   -3.85691800    1.29111500
 H                  8.89199100   -3.03740000    0.73982000
 H                  8.22379600   -2.16055100   -0.74714600
 H                  5.08680000   -3.84046200   -0.72442300
 H                  5.82486200   -2.32684500   -1.27606900

-O -N -C -H -Cl 0
cc-pvTZ
****
Ru     0
S    9   1.00
    208.2500000              0.0005230
     18.8471000             -0.0449130
     11.7818000              0.2576260
      7.3619500             -0.2091300
      4.2777100             -0.5106620
      1.1910700              0.8032470
      0.5485680              0.4984140
      0.1386940              0.0337660
      0.0676510             -0.0120940
S    9   1.00
    208.2500000             -0.0001750
     18.8471000              0.0148030
     11.7818000             -0.0875270
      7.3619500              0.0842820
      4.2777100              0.1549110
      1.1910700             -0.3381410
      0.5485680             -0.3160050
      0.1386940              0.2835260
      0.0676510              0.6092730
S    9   1.00
    208.2500000             -0.0001820
     18.8471000              0.0052730
     11.7818000             -0.0785570
      7.3619500             -0.0138970
      4.2777100              0.5479870
      1.1910700             -1.4980850
      0.5485680              0.4795000
      0.1386940              2.1402540
      0.0676510             -1.4545610
S    9   1.00
    208.2500000             -0.0006350
     18.8471000              0.0517470
     11.7818000             -0.3171890
      7.3619500              0.3298480
      4.2777100              0.6270530
      1.1910700             -3.4222090
      0.5485680              3.8479480
      0.1386940             -1.6239260
      0.0676510             -0.6032230
S    1   1.00
      0.0301410              1.0000000
P    8   1.00
     22.7753000             -0.0015440
     14.2340000              0.0257710
      5.9875500             -0.1865980
      1.6392400              0.4427740
      0.8278800              0.4781510
      0.4090100              0.2083690
      0.1718770              0.0246350
      0.0712710             -0.0002190
P    8   1.00
     22.7753000             -0.0001480
     14.2340000             -0.0091740
      5.9875500              0.0813740
      1.6392400             -0.2361250
      0.8278800             -0.2943330
      0.4090100              0.0150980
      0.1718770              0.6560890
      0.0712710              0.4389440
P    8   1.00
     22.7753000             -0.0000630
     14.2340000             -0.0114610
      5.9875500              0.0999930
      1.6392400             -0.3036410
      0.8278800             -0.3638860
      0.4090100              0.1659350
      0.1718770              0.7005450
      0.0712710              0.3189430
P    8   1.00
     22.7753000              0.0011030
     14.2340000             -0.0225190
      5.9875500              0.1821610
      1.6392400             -0.7313300
      0.8278800             -0.4901170
      0.4090100              1.5235390
      0.1718770             -0.0391820
      0.0712710             -0.8661830
P    1   1.00
      0.0292260              1.0000000
D    7   1.00
     25.8838000              0.0015230
      7.5925500             -0.0181620
      2.7129300              0.1096910
      1.3970800              0.2915970
      0.6825650              0.3620440
      0.3193780              0.2975140
      0.1417810              0.1610370
D    7   1.00
     25.8838000             -0.0015510
      7.5925500              0.0190350
      2.7129300             -0.1257740
      1.3970800             -0.3632850
      0.6825650             -0.2793510
      0.3193780              0.2457120
      0.1417810              0.5472610
D    7   1.00
     25.8838000              0.0026560
      7.5925500             -0.0337600
      2.7129300              0.2929230
      1.3970800              0.6173710
      0.6825650             -0.3625300
      0.3193780             -0.8031580
      0.1417810              0.3154610
D    1   1.00
      0.0580170              1.0000000
F    1   1.00
      1.6965000              1.0000000
F    1   1.00
      0.4754000              1.0000000
G    1   1.00
      1.0311000              1.0000000
****

RU     0
RU-ECP     4     28
g potential
  1
2      1.0000000              0.0000000
s-g potential
  2
2     11.50059000           209.78649300
2      5.06857500            30.21430700
p-g potential
  4
2     10.53263400            48.75124400
2     10.19201000            97.49652900
2      4.73489200             7.86018800
2      4.50906500            15.32975100
d-g potential
  4
2      8.87797700            26.96750600
2      8.76612200            40.43230300
2      3.17019600             3.34075800
2      3.22885100             5.25635200
f-g potential
  2
2      7.82024900            -8.84752500
2      7.83964700           -11.83551800





