%nprocshared=20
%mem=40GB
#p b3lyp genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene)

B-rot-freq_sp

0 1
 Ru	-1.243440000	 0.304691000	 0.304953000
 C	-1.357132000	-1.637287000	-0.242403000
 N	-0.245691000	-2.405739000	-0.347953000
 N	-2.413824000	-2.385672000	-0.633344000
 C	-0.517285000	-3.776226000	-0.809880000
 H	-0.232036000	-4.497300000	-0.036064000
 H	 0.061931000	-3.989766000	-1.713715000
 C	-2.033766000	-3.746162000	-1.065258000
 H	-2.578939000	-4.492214000	-0.478801000
 H	-2.285696000	-3.887418000	-2.120953000
 Cl	-1.121938000	-0.230419000	 2.691700000
 Cl	-0.869433000	 0.903165000	-2.055482000
 C	-3.043294000	 0.739319000	 0.053800000
 C	-4.158219000	 1.154213000	 0.886530000
 C	-5.225379000	 1.884223000	 0.269824000
 C	-4.283172000	 0.830413000	 2.252372000
 C	-6.365528000	 2.223104000	 1.012122000
 C	-5.416014000	 1.166821000	 2.983212000
 C	-6.454949000	 1.860578000	 2.356448000
 H	-7.346667000	 2.131773000	 2.916310000
 H	-3.301394000	 0.806318000	-1.004697000
 C	-3.800294000	-2.044951000	-0.537734000
 C	-4.478768000	-1.568908000	-1.671856000
 C	-4.466918000	-2.266835000	 0.682329000
 C	-5.841993000	-1.277312000	-1.547938000
 C	-5.826055000	-1.959602000	 0.757322000
 C	-6.528395000	-1.453975000	-0.343378000
 H	-6.376047000	-0.895807000	-2.414180000
 H	-6.346738000	-2.102075000	 1.701505000
 C	 1.059938000	-2.021936000	 0.101896000
 C	 1.421031000	-2.272574000	 1.443063000
 C	 1.975951000	-1.457680000	-0.805431000
 C	 2.669923000	-1.830381000	 1.884841000
 C	 3.217787000	-1.033979000	-0.313039000
 C	 3.572195000	-1.183027000	 1.031686000
 H	 2.946198000	-1.995882000	 2.924058000
 H	 3.923110000	-0.576023000	-1.003200000
 C	-3.720397000	-2.788024000	 1.882935000
 H	-2.928313000	-2.095182000	 2.186428000
 C	-3.753978000	-1.353635000	-2.975655000
 H	-3.429660000	-2.305036000	-3.418007000
 C	 0.535696000	-3.069316000	 2.368767000
 H	-0.520983000	-2.965991000	 2.122386000
 C	 1.688082000	-1.360375000	-2.282405000
 H	 0.621396000	-1.409357000	-2.498083000
 H	-3.467964000	 0.290912000	 2.716638000
 H	-7.180898000	 2.769780000	 0.554934000
 O	-5.027852000	 2.244888000	-1.019849000
 C	-5.990469000	 3.032982000	-1.754520000
 H	-6.383882000	 3.815309000	-1.092756000
 C	-5.195302000	 3.681587000	-2.879169000
 H	-5.850761000	 4.305952000	-3.496356000
 H	-4.394395000	 4.307713000	-2.473251000
 H	-4.741432000	 2.913576000	-3.515107000
 C	-7.123990000	 2.150088000	-2.269462000
 H	-7.868453000	 2.760960000	-2.792820000
 H	-6.729328000	 1.407974000	-2.971127000
 H	-7.625387000	 1.619061000	-1.455420000
 H	-5.491243000	 0.890899000	 4.030875000
 H	-4.395954000	-2.925926000	 2.732976000
 H	-3.242576000	-3.754097000	 1.675364000
 H	-4.401544000	-0.855428000	-3.704228000
 H	-2.858327000	-0.738462000	-2.836708000
 H	 2.060317000	-0.417303000	-2.693905000
 H	 2.195554000	-2.176910000	-2.815562000
 H	 0.801778000	-4.135126000	 2.315555000
 H	 0.663383000	-2.747381000	 3.405562000
 C	-7.985615000	-1.083097000	-0.210341000
 H	-8.095521000	-0.169141000	 0.387637000
 H	-8.449964000	-0.904847000	-1.185784000
 H	-8.555570000	-1.870600000	 0.297489000
 C	 4.883371000	-0.652692000	 1.555185000
 H	 5.287281000	-1.291299000	 2.349001000
 H	 5.644504000	-0.564237000	 0.776549000
 H	 4.751463000	 0.349893000	 1.983612000
 C	 6.036740000	-3.752781000	-0.672698000
 H	 5.286567000	-3.010780000	-0.406032000
 H	 5.765276000	-4.794487000	-0.516359000
 C	 7.223976000	-3.408487000	-1.174683000
 H	 7.944160000	-4.189031000	-1.427595000
 C	 7.679222000	-1.993958000	-1.411040000
 H	 7.961774000	-1.853682000	-2.463930000
 H	 6.871492000	-1.289345000	-1.188157000
 C	 8.894637000	-1.647736000	-0.544514000
 H	 9.739006000	-2.306357000	-0.765441000
 H	 8.647970000	-1.721137000	 0.517727000
 C	 9.261381000	 2.002090000	-0.695230000
 C	 8.753997000	 3.197956000	-0.342989000
 H	 9.227406000	 4.074011000	-0.786271000
 C	 7.567492000	 3.456209000	 0.546216000
 H	 7.594156000	 4.493986000	 0.900105000
 H	 7.608188000	 2.798343000	 1.419011000
 C	 6.235618000	 3.192467000	-0.191494000
 H	 6.262296000	 2.167906000	-0.578003000
 H	 6.151985000	 3.859344000	-1.060734000
 C	 5.005408000	 3.353809000	 0.708825000
 H	 4.893916000	 4.405139000	 1.012019000
 H	 5.159941000	 2.779671000	 1.634023000
 C	 3.726098000	 2.862202000	 0.022989000
 H	 3.868391000	 1.812243000	-0.268589000
 H	 3.567559000	 3.420588000	-0.911270000
 C	 2.467281000	 2.959792000	 0.892337000
 H	 2.232472000	 4.012575000	 1.103291000
 H	 2.654407000	 2.479154000	 1.863530000
 C	 1.266783000	 2.272815000	 0.216820000
 H	 1.554972000	 1.228683000	 0.029159000
 H	 1.061075000	 2.711566000	-0.764474000
 O	 9.378077000	-0.318266000	-0.840555000
 C	 8.731172000	 0.705590000	-0.231024000
 O	 7.831504000	 0.536206000	 0.577926000
 C	 0.026526000	 2.310557000	 1.073988000
 H	 0.171363000	 2.035652000	 2.117425000
 C	-1.188891000	 2.802075000	 0.706581000
 H	-1.367006000	 3.199334000	-0.289390000
 H	-1.975756000	 2.939747000	 1.442579000
 H	 10.101587000	 1.946008000	-1.381158000

-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

