%nprocshared=36
%mem=120GB
#p b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-p-2lig_sp

0 1
 Pd	 1.412724000	-1.017453000	-1.049468000
 C	-1.006206000	-2.690448000	-1.742476000
 C	-0.048357000	-2.519601000	-0.722756000
 C	-2.362749000	-2.791993000	-1.438270000
 C	-2.792360000	-2.735270000	-0.101966000
 C	-0.490194000	-2.590747000	 0.615336000
 C	-1.840386000	-2.716730000	 0.926073000
 H	-3.096220000	-2.861770000	-2.237388000
 H	 0.224757000	-2.491406000	 1.426049000
 H	-0.696329000	-2.673584000	-2.783819000
 H	 1.381460000	-3.019046000	-0.757457000
 C	-4.249941000	-2.580266000	 0.230666000
 H	-4.896728000	-3.023896000	-0.529065000
 H	-4.492543000	-3.017553000	 1.201219000
 N	-4.687637000	-1.097995000	 0.327807000
 C	-4.580576000	-0.420241000	-1.013887000
 H	-3.557446000	-0.518132000	-1.371212000
 H	-5.268535000	-0.905136000	-1.707282000
 H	-4.816734000	 0.634956000	-0.883903000
 C	-3.854334000	-0.336368000	 1.331261000
 H	-4.264581000	 0.668824000	 1.414191000
 H	-3.897595000	-0.861961000	 2.285610000
 H	-2.826778000	-0.265139000	 0.976882000
 C	-6.126136000	-1.069664000	 0.773800000
 H	-6.193992000	-1.500013000	 1.773413000
 H	-6.462546000	-0.032638000	 0.788877000
 H	-6.727333000	-1.648852000	 0.072115000
 C	 1.368604000	 0.267187000	 3.463231000
 H	 1.037346000	-0.571497000	 4.082537000
 H	 1.597615000	 1.123713000	 4.100438000
 H	 0.552288000	 0.543644000	 2.785499000
 C	 2.573295000	-0.064357000	 2.605250000
 N	 2.756641000	-1.391604000	 2.363899000
 C	 3.693834000	-1.929449000	 1.383986000
 H	 3.979409000	-1.124448000	 0.707688000
 H	 4.582526000	-2.352303000	 1.866093000
 C	 2.933981000	-3.047974000	 0.670113000
 O	 2.629707000	-4.078107000	 1.235354000
 O	 2.544777000	-2.786096000	-0.600172000
 O	 3.304521000	 0.805635000	 2.123563000
 H	 2.217678000	-2.064392000	 2.893362000
 C	-2.908764000	 4.432726000	 1.229431000
 H	-2.100208000	 5.150775000	 1.066366000
 H	-3.870672000	 4.951479000	 1.196525000
 H	-2.795782000	 4.003409000	 2.231547000
 C	-2.917853000	 3.300442000	 0.217464000
 N	-1.802254000	 3.188270000	-0.537407000
 C	-1.544491000	 2.064939000	-1.405840000
 H	-2.497762000	 1.598145000	-1.666233000
 H	-1.069783000	 2.408583000	-2.327544000
 C	-0.639599000	 0.999446000	-0.745319000
 O	 0.035794000	 0.339253000	-1.633853000
 O	-0.621377000	 0.841069000	 0.479107000
 O	-3.896249000	 2.545820000	 0.110852000
 H	-0.990312000	 3.781444000	-0.356266000
 C	 0.987769000	 3.424122000	 1.782546000
 H	 1.709446000	 3.003943000	 2.485295000
 H	 0.681786000	 4.421195000	 2.113070000
 H	 0.101477000	 2.782221000	 1.754847000
 C	 1.526933000	 3.518967000	 0.370960000
 N	 2.724144000	 2.931271000	 0.150592000
 C	 3.268337000	 2.779871000	-1.189568000
 H	 2.906602000	 3.596310000	-1.814075000
 H	 4.361709000	 2.838902000	-1.138072000
 C	 2.877528000	 1.434997000	-1.839983000
 O	 2.670248000	 1.371260000	-3.052896000
 O	 2.840182000	 0.460034000	-0.984290000
 O	 0.888743000	 4.113669000	-0.518142000
 H	 3.046932000	 2.264490000	 0.851478000
 H	-2.161485000	-2.724897000	 1.963998000

-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

