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

tsCD-rot_sp

0 1
 C	-2.653257000	-2.180828000	 0.042206000
 Ru	-1.552383000	-0.323002000	-0.288133000
 C	-1.436893000	 1.739094000	-0.251437000
 N	-2.505193000	 2.560210000	-0.233602000
 N	-0.323047000	 2.494837000	-0.349395000
 C	-2.139329000	 3.989284000	-0.276007000
 H	-2.398469000	 4.469322000	 0.674354000
 H	-2.683607000	 4.492729000	-1.079269000
 C	-0.624996000	 3.932675000	-0.522359000
 H	-0.052031000	 4.529298000	 0.191896000
 H	-0.351401000	 4.247083000	-1.535283000
 Cl	-1.038270000	-0.443189000	 2.107009000
 Cl	-2.139769000	-0.188755000	-2.667361000
 C	-1.433656000	-2.610372000	-0.592561000
 H	-1.474150000	-2.917602000	-1.633905000
 H	-0.771679000	-3.196688000	 0.039452000
 H	-2.659036000	-2.271832000	 1.123301000
 C	-4.005134000	-2.237915000	-0.547655000
 C	-4.265064000	-2.546091000	-1.892226000
 C	-5.114870000	-2.021905000	 0.312939000
 C	-5.563142000	-2.625496000	-2.387603000
 H	-3.430575000	-2.711883000	-2.561888000
 C	-6.421766000	-2.105365000	-0.184671000
 C	-6.641333000	-2.400573000	-1.529524000
 H	-7.267064000	-1.935536000	 0.470316000
 H	-7.661216000	-2.459934000	-1.901332000
 O	-4.815129000	-1.722762000	 1.607380000
 C	-5.807971000	-1.806515000	 2.648586000
 H	-6.682287000	-1.209270000	 2.356533000
 C	-3.878417000	 2.159861000	-0.120816000
 C	-4.418745000	 1.918098000	 1.156012000
 C	-4.677121000	 2.105271000	-1.280482000
 C	-5.761798000	 1.533423000	 1.240540000
 C	-6.008440000	 1.705882000	-1.142509000
 C	-6.565866000	 1.407034000	 0.105290000
 H	-6.188721000	 1.337193000	 2.221028000
 H	-6.627545000	 1.631423000	-2.034071000
 C	 1.042395000	 2.053336000	-0.354551000
 C	 1.658878000	 1.702813000	-1.570461000
 C	 1.757028000	 2.058904000	 0.856183000
 C	 2.994856000	 1.289778000	-1.537189000
 C	 3.095834000	 1.646812000	 0.835550000
 C	 3.730272000	 1.250004000	-0.346665000
 H	 3.476836000	 0.999004000	-2.468296000
 H	 3.651339000	 1.626340000	 1.770726000
 C	-4.157698000	 2.533626000	-2.629973000
 H	-3.078931000	 2.404546000	-2.714843000
 C	-3.591937000	 2.080627000	 2.406545000
 H	-2.956855000	 2.972498000	 2.361734000
 C	 1.100436000	 2.478894000	 2.146651000
 H	 0.272598000	 1.807014000	 2.394088000
 C	 0.913150000	 1.784232000	-2.877602000
 H	 0.643727000	 2.822095000	-3.115061000
 H	-5.730877000	-2.863438000	-3.433987000
 H	 1.529823000	 1.409457000	-3.700828000
 H	-0.015691000	 1.207225000	-2.856683000
 H	 1.817784000	 2.457173000	 2.973111000
 H	 0.695233000	 3.496708000	 2.084098000
 H	-4.237717000	 2.175627000	 3.285481000
 H	-2.925856000	 1.225108000	 2.559774000
 H	-4.622061000	 1.948422000	-3.429209000
 H	-4.400836000	 3.590817000	-2.811327000
 C	-8.016918000	 1.004246000	 0.215311000
 H	-8.679366000	 1.868131000	 0.068874000
 H	-8.279162000	 0.261824000	-0.546203000
 H	-8.245470000	 0.579072000	 1.198589000
 C	 5.173320000	 0.807973000	-0.351188000
 H	 5.513064000	 0.531802000	 0.651323000
 H	 5.335840000	-0.055267000	-1.002602000
 H	 5.835824000	 1.604257000	-0.713486000
 C	-6.213040000	-3.258468000	 2.896654000
 H	-6.963768000	-3.309890000	 3.693489000
 H	-6.633918000	-3.723422000	 2.000307000
 H	-5.337731000	-3.840868000	 3.206139000
 C	-5.157336000	-1.172517000	 3.869757000
 H	-4.859974000	-0.142969000	 3.657133000
 H	-5.854900000	-1.173574000	 4.714788000
 H	-4.258863000	-1.730917000	 4.154096000
 C	 0.032758000	-1.197649000	-0.785451000
 H	 0.203135000	-1.277276000	-1.867665000
 C	 7.207100000	 3.820218000	 1.094278000
 H	 6.288809000	 3.237217000	 1.064319000
 H	 7.101344000	 4.897420000	 0.987785000
 C	 8.399925000	 3.247302000	 1.265666000
 H	 9.292990000	 3.874781000	 1.292379000
 C	 8.631981000	 1.768773000	 1.418798000
 H	 9.096775000	 1.555735000	 2.391946000
 H	 7.682393000	 1.225636000	 1.378736000
 C	 9.558619000	 1.228826000	 0.324815000
 H	 10.540219000	 1.709238000	 0.363646000
 H	 9.122151000	 1.378654000	-0.665831000
 C	 9.268111000	-2.429661000	 0.399345000
 C	 8.553022000	-3.516211000	 0.054321000
 H	 8.918070000	-4.474145000	 0.424774000
 C	 7.278691000	-3.550155000	-0.743898000
 H	 7.139532000	-4.552605000	-1.167050000
 H	 7.341798000	-2.838114000	-1.571731000
 C	 6.050542000	-3.176506000	 0.116344000
 H	 6.244882000	-2.201870000	 0.577077000
 H	 5.931205000	-3.900683000	 0.934036000
 C	 4.759311000	-3.092361000	-0.704657000
 H	 4.509689000	-4.079968000	-1.119594000
 H	 4.931817000	-2.431409000	-1.566729000
 C	 3.578125000	-2.547357000	 0.106038000
 H	 3.870254000	-1.585878000	 0.549775000
 H	 3.358440000	-3.219111000	 0.948595000
 C	 2.309588000	-2.332797000	-0.728045000
 H	 1.906692000	-3.300442000	-1.061327000
 H	 2.568002000	-1.771445000	-1.637113000
 C	 1.240700000	-1.545847000	 0.043279000
 H	 1.670732000	-0.591847000	 0.371354000
 H	 0.948320000	-2.054351000	 0.967005000
 O	 9.824411000	-0.175489000	 0.532605000
 C	 8.915487000	-1.045949000	 0.025234000
 O	 7.951093000	-0.692183000	-0.635289000
 H	 10.164249000	-2.536024000	 1.003628000

-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

