%nprocshared=12
%mem=20GB
#p scf=xqc nosymm b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

C-p-2lig_sp

0 1
 Pd	 1.502671000	-1.005679000	-0.745006000
 C	-1.178849000	-1.904344000	-1.609125000
 C	-0.241312000	-1.913178000	-0.563113000
 C	-2.523856000	-2.178281000	-1.360373000
 C	-2.963965000	-2.452701000	-0.056931000
 C	-0.659742000	-2.346607000	 0.704149000
 C	-2.008101000	-2.595223000	 0.959692000
 H	-3.241190000	-2.130409000	-2.176165000
 H	 0.049408000	-2.410659000	 1.523660000
 H	-0.877481000	-1.606275000	-2.608992000
 H	 2.654014000	-3.412069000	-0.784760000
 C	-4.422524000	-2.474400000	 0.278443000
 H	-5.037469000	-2.912511000	-0.511199000
 H	-4.611286000	-3.011879000	 1.209894000
 N	-5.020232000	-1.054489000	 0.505691000
 C	-5.130476000	-0.304790000	-0.796310000
 H	-4.132409000	-0.135658000	-1.191371000
 H	-5.736368000	-0.892516000	-1.486811000
 H	-5.588715000	 0.662405000	-0.597648000
 C	-4.172936000	-0.250756000	 1.459695000
 H	-4.668642000	 0.703972000	 1.629712000
 H	-4.070900000	-0.810421000	 2.389846000
 H	-3.199207000	-0.066618000	 1.009788000
 C	-6.397925000	-1.228477000	 1.085271000
 H	-6.314680000	-1.716762000	 2.056723000
 H	-6.858769000	-0.246915000	 1.198615000
 H	-6.989918000	-1.843157000	 0.406033000
 C	 1.000083000	-0.081362000	 3.183703000
 H	 0.609785000	-1.011328000	 3.606957000
 H	 0.991179000	 0.699608000	 3.947374000
 H	 0.352701000	 0.232986000	 2.355982000
 C	 2.398687000	-0.217555000	 2.627980000
 N	 2.806114000	-1.484782000	 2.335550000
 C	 4.048050000	-1.756382000	 1.652299000
 H	 4.440298000	-0.800487000	 1.293586000
 H	 4.795809000	-2.214124000	 2.308900000
 C	 3.921041000	-2.658609000	 0.444429000
 O	 4.830027000	-3.260754000	-0.063792000
 O	 2.627578000	-2.775973000	-0.040947000
 O	 3.118662000	 0.763194000	 2.407762000
 H	 2.217683000	-2.264187000	 2.594155000
 C	-3.009751000	 4.215111000	 1.007552000
 H	-2.396309000	 5.109149000	 0.862341000
 H	-4.064196000	 4.497339000	 1.060743000
 H	-2.733646000	 3.760736000	 1.966729000
 C	-2.821429000	 3.178748000	-0.086588000
 N	-1.674861000	 3.292018000	-0.803992000
 C	-1.196220000	 2.214685000	-1.640886000
 H	-2.053679000	 1.699560000	-2.084084000
 H	-0.578343000	 2.618397000	-2.444711000
 C	-0.388486000	 1.177313000	-0.837617000
 O	 0.465352000	 0.536149000	-1.577164000
 O	-0.599201000	 1.017650000	 0.366883000
 O	-3.668409000	 2.301457000	-0.296573000
 H	-0.933583000	 3.908370000	-0.471889000
 C	 1.109908000	 3.329441000	 1.802372000
 H	 1.761193000	 2.749515000	 2.458097000
 H	 1.034094000	 4.361888000	 2.156040000
 H	 0.110286000	 2.883727000	 1.815072000
 C	 1.579086000	 3.338562000	 0.362385000
 N	 2.556255000	 2.471316000	 0.031922000
 C	 3.017345000	 2.324599000	-1.336886000
 H	 2.168313000	 2.480213000	-2.009176000
 H	 3.767924000	 3.085170000	-1.584419000
 C	 3.616483000	 0.945017000	-1.663757000
 O	 4.245365000	 0.849952000	-2.724172000
 O	 3.422860000	-0.014177000	-0.816143000
 O	 1.059150000	 4.105455000	-0.472485000
 H	 2.873790000	 1.792152000	 0.720822000
 H	-2.326464000	-2.847472000	 1.969019000

-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

