%nprocshared=24
%mem=90GB
#p nosymm scf=xqc b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-o-ch3-aco_sp

-1 1
 C	-4.643401000	 2.102462000	-0.475073000
 C	-3.215994000	 1.605418000	-0.555797000
 H	-5.084530000	 1.869567000	 0.499589000
 H	-5.260195000	 1.617681000	-1.240603000
 H	-4.662600000	 3.181065000	-0.634842000
 O	-2.316073000	 2.449426000	-0.922144000
 N	-2.906755000	 0.362145000	-0.263714000
 C	-3.915427000	-0.617963000	 0.127577000
 C	-3.360419000	-2.051977000	 0.076991000
 H	-4.795830000	-0.583910000	-0.524971000
 H	-4.267352000	-0.437025000	 1.152834000
 O	-4.123422000	-2.991781000	 0.301563000
 O	-2.093748000	-2.183749000	-0.199772000
 Pd	-1.044211000	-0.405274000	-0.411317000
 C	 0.912650000	 1.451882000	-1.740015000
 C	 0.086807000	 1.423803000	-0.590410000
 C	 2.178650000	 2.028143000	-1.720334000
 C	 2.646643000	 2.605094000	-0.532598000
 C	 0.562887000	 2.044610000	 0.595309000
 C	 1.840162000	 2.622882000	 0.606067000
 H	 2.797942000	 2.034904000	-2.613595000
 H	 3.633877000	 3.059765000	-0.501440000
 H	 0.544273000	 1.006090000	-2.661299000
 H	-1.163683000	 1.831640000	-0.818912000
 C	-0.294084000	 2.122803000	 1.842383000
 H	-0.287876000	 3.156241000	 2.216208000
 H	-1.330228000	 1.879436000	 1.587202000
 C	 2.691782000	-2.561529000	-0.053050000
 H	 3.396941000	-1.799444000	-0.404988000
 H	 2.540466000	-3.269703000	-0.874245000
 C	 1.370756000	-1.893115000	 0.327337000
 O	 0.749258000	-1.382356000	-0.691660000
 O	 0.995402000	-1.858335000	 1.507525000
 H	 2.203464000	 3.099928000	 1.514294000
 C	 0.189849000	 1.181872000	 2.960091000
 H	 1.204417000	 1.448360000	 3.280685000
 H	-0.468724000	 1.251077000	 3.834275000
 H	 0.210163000	 0.145741000	 2.608848000
 H	 3.122937000	-3.079945000	 0.806275000

-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

