%nprocshared=12
%mem=20GB
#p b3lyp/genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene) 

TS K-A

0 1
 C                 -2.03514200    3.82219000   -1.79576300
 C                 -3.34437500    4.13418100   -1.41997600
 C                 -4.07752600    3.27248800   -0.60322300
 C                 -3.50828100    2.07412000   -0.15542200
 C                 -2.16802400    1.73596600   -0.52488100
 C                 -1.45797000    2.64212900   -1.34292900
 H                 -3.80359900    5.06025800   -1.75656900
 H                 -5.08673600    3.54183000   -0.31503100
 H                 -0.43832600    2.39858200   -1.61222300
 C                 -1.60449100    0.49170900   -0.02716800
 O                 -4.15606300    1.18490700    0.63911200
 C                 -5.29030400    1.58302600    1.44245900
 H                 -6.03014400    2.08242200    0.80347500
 C                 -5.88785100    0.28497600    1.96463600
 H                 -5.14211600   -0.27000700    2.54425500
 H                 -6.74639900    0.49958500    2.61029200
 H                 -6.22188300   -0.34492700    1.13565700
 Ru                 0.14694700    0.06581400    0.39919600
 C                  0.11789300   -1.86119300   -0.04640500
 N                  1.23573100   -2.62728600    0.08507200
 N                 -0.89001400   -2.68412100   -0.43266900
 C                  0.96862100   -4.06619300   -0.07581000
 H                  1.00385400   -4.55802300    0.90418600
 H                  1.71747200   -4.52693400   -0.72434200
 C                 -0.43487700   -4.06643100   -0.68299500
 H                 -1.10902700   -4.78216800   -0.20710400
 H                 -0.42767800   -4.26123800   -1.76223800
 Cl                 1.35964700    0.71234600   -1.56098100
 Cl                -0.42994000   -0.38507400    2.71559400
 H                 -2.36603700   -0.21514200    0.29333400
 C                 -0.14889700    2.90098900    1.75809800
 H                 -0.57742700    3.64568000    1.09506000
 H                 -0.78932800    2.44469500    2.50472300
 C                  1.14199600    2.55122400    1.64006800
 H                  1.60426200    1.83282000    2.31098700
 C                 -2.21258800   -2.33212500   -0.84910700
 C                 -3.27731800   -2.56192800    0.03731700
 C                 -2.41975000   -1.80838100   -2.13786500
 C                 -4.56943400   -2.24172100   -0.38960900
 C                 -3.72751900   -1.48254600   -2.50977400
 C                 -4.81198900   -1.68392300   -1.64856400
 H                 -5.40168000   -2.41100600    0.28879700
 H                 -3.90163800   -1.05568200   -3.49525500
 C                  2.57265700   -2.18327200    0.35481800
 C                  3.03811300   -2.06952800    1.67580500
 C                  3.43549300   -1.98259700   -0.74543800
 C                  4.35980000   -1.64301300    1.87648000
 C                  4.74793800   -1.58644700   -0.49212800
 C                  5.22553400   -1.39275000    0.81205600
 H                  4.72042800   -1.53125400    2.89730100
 H                  5.41864700   -1.41991100   -1.33232100
 C                 -1.26458600   -1.56650000   -3.07632500
 H                 -0.65287100   -2.46692500   -3.21151100
 H                 -1.62273200   -1.25536600   -4.06268000
 H                 -0.60207600   -0.78308500   -2.69384000
 C                 -3.02119300   -3.06111400    1.43708500
 H                 -2.37084200   -2.36486400    1.98122200
 H                 -3.95843000   -3.16124900    1.99344700
 H                 -2.52254500   -4.03822400    1.44507300
 C                 -6.20270900   -1.25838300   -2.05317700
 H                 -6.39645600   -1.46122100   -3.11280400
 H                 -6.97141700   -1.76906200   -1.46304400
 H                 -6.33330800   -0.17801500   -1.90212000
 C                  2.97536800   -2.24391500   -2.15761300
 H                  2.93851100   -3.32305600   -2.36327700
 H                  1.98277000   -1.82988400   -2.34198500
 H                  3.66465700   -1.79616800   -2.88003800
 C                  2.20731400   -2.47363800    2.86813100
 H                  1.17279200   -2.68584000    2.60159600
 H                  2.64223400   -3.36794200    3.33503500
 H                  2.18630000   -1.68355300    3.62486800
 C                  6.65499400   -0.96659400    1.04744200
 H                  6.77197100   -0.47149000    2.01732800
 H                  7.32941300   -1.83398200    1.03863200
 H                  7.00261900   -0.27876700    0.26881500
 H                 -1.46399900    4.49938700   -2.42336700
 C                 -4.83490200    2.51583000    2.56132500
 H                 -4.37013600    3.42323000    2.16299300
 H                 -5.68976900    2.81248500    3.17937900
 H                 -4.10341200    2.00404300    3.19709100
 C                  2.01114000    3.18750500    0.61451300
 O                  3.24358300    2.64716900    0.64988800
 O                  1.67276500    4.07235200   -0.14816300
 C                  4.14984400    3.04741600   -0.39896900
 H                  4.44056700    4.09360600   -0.24458500
 H                  3.63576500    2.96825900   -1.36074700
 C                  5.33752500    2.09557700   -0.32087300
 C                  6.39893500    2.42103400   -1.33450700
 C                  6.74027000    1.62621700   -2.35090900
 H                  6.90638100    3.37973900   -1.21255200
 H                  7.51560700    1.90250400   -3.06178200
 H                  6.24848400    0.66840800   -2.51306600
 H                  5.75674000    2.14835600    0.69400000
 H                  4.96530300    1.07775000   -0.46646100

-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



