%nprocshared=36
%mem=150GB
#p scf=xqc nosymm b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-m-cme3-aco_sp

-1 1
 C	 5.267618000	 1.956891000	-1.103732000
 C	 3.908060000	 1.546771000	-0.579296000
 H	 5.447170000	 1.516810000	-2.091110000
 H	 6.063175000	 1.604309000	-0.438365000
 H	 5.316631000	 3.043471000	-1.181031000
 O	 3.052892000	 2.479267000	-0.354811000
 N	 3.615593000	 0.282515000	-0.363997000
 C	 4.578794000	-0.784146000	-0.622092000
 C	 3.978766000	-2.171901000	-0.346820000
 H	 5.471839000	-0.682470000	 0.008895000
 H	 4.921365000	-0.777042000	-1.665164000
 O	 4.679560000	-3.168539000	-0.522724000
 O	 2.742580000	-2.208218000	 0.065155000
 Pd	 1.813271000	-0.370782000	 0.278349000
 C	 0.689007000	 1.816606000	 1.999521000
 C	 0.808543000	 1.504544000	 0.625956000
 C	-0.468067000	 2.409477000	 2.500231000
 C	-1.515925000	 2.726836000	 1.631021000
 C	-0.268344000	 1.847545000	-0.222680000
 C	-1.432275000	 2.463275000	 0.253436000
 H	-0.553746000	 2.644892000	 3.558273000
 H	-2.408599000	 3.209705000	 2.022412000
 H	-0.180437000	 1.646985000	-1.288257000
 H	 1.516935000	 1.600566000	 2.671275000
 H	 1.968084000	 1.885174000	 0.109160000
 C	-2.564043000	 2.863303000	-0.670880000
 H	-3.063779000	 3.745061000	-0.248148000
 H	-2.148353000	 3.174550000	-1.638525000
 C	-4.238351000	 1.252120000	 0.375381000
 H	-3.470885000	 0.757368000	 0.980373000
 H	-4.664247000	 2.065456000	 0.976702000
 H	-5.035558000	 0.525062000	 0.178443000
 C	-3.067490000	 0.618937000	-1.760145000
 H	-3.838532000	-0.135068000	-1.963129000
 H	-2.684148000	 0.973173000	-2.726047000
 H	-2.245436000	 0.121248000	-1.239657000
 C	-4.778788000	 2.450918000	-1.761419000
 H	-4.392188000	 2.861091000	-2.702899000
 H	-5.563289000	 1.724944000	-2.008252000
 H	-5.243327000	 3.271666000	-1.200472000
 C	-2.010996000	-2.318516000	 0.707799000
 H	-2.730425000	-1.504689000	 0.858922000
 H	-1.820584000	-2.782560000	 1.679447000
 C	-0.734659000	-1.736348000	 0.105417000
 O	 0.079952000	-1.240248000	 0.985286000
 O	-0.571108000	-1.730762000	-1.124174000
 C	-3.655236000	 1.783305000	-0.945573000
 H	-2.456739000	-3.044929000	 0.023858000

-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

