%nprocshared=28
%mem=90GB
#p nosymm scf=xqc b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-m-aco_sp

0 1
 C	-4.922038000	-2.036805000	-1.311696000
 C	-3.699421000	-1.565977000	-0.554769000
 H	-4.861286000	-1.757225000	-2.368346000
 H	-5.825190000	-1.573021000	-0.898324000
 H	-5.008705000	-3.120353000	-1.225231000
 O	-3.078107000	-2.431968000	 0.166171000
 N	-3.292269000	-0.317779000	-0.627551000
 C	-4.000434000	 0.697983000	-1.400524000
 C	-3.535980000	 2.114687000	-1.022177000
 H	-5.084094000	 0.653643000	-1.240552000
 H	-3.826951000	 0.570346000	-2.477774000
 O	-4.087244000	 3.083054000	-1.541052000
 O	-2.559669000	 2.205543000	-0.158042000
 Pd	-1.751491000	 0.407641000	 0.444094000
 C	-0.390985000	-1.590749000	 2.304938000
 C	-0.766259000	-1.449576000	 0.951493000
 C	 0.863207000	-2.085349000	 2.660804000
 C	 1.774053000	-2.445040000	 1.664908000
 C	 0.158492000	-1.865022000	-0.028386000
 C	 1.430313000	-2.338141000	 0.308338000
 H	 1.137744000	-2.191500000	 3.706511000
 H	 2.752325000	-2.828450000	 1.943968000
 H	-0.130812000	-1.817780000	-1.075705000
 H	-1.089727000	-1.295891000	 3.083350000
 H	-2.007555000	-1.834255000	 0.625566000
 C	 2.410753000	-2.754857000	-0.752657000
 H	 3.140674000	-3.462421000	-0.354426000
 H	 1.910743000	-3.219546000	-1.605570000
 N	 3.248858000	-1.606061000	-1.354041000
 C	 3.907145000	-0.796498000	-0.265845000
 H	 3.136880000	-0.237102000	 0.264317000
 H	 4.442541000	-1.472881000	 0.401075000
 H	 4.607499000	-0.105992000	-0.737191000
 C	 2.381962000	-0.694103000	-2.185815000
 H	 3.025057000	 0.059031000	-2.643522000
 H	 1.893715000	-1.287173000	-2.959965000
 H	 1.658224000	-0.208578000	-1.533402000
 C	 4.305554000	-2.224205000	-2.229923000
 H	 3.820235000	-2.842263000	-2.986175000
 H	 4.874762000	-1.426864000	-2.708305000
 H	 4.964665000	-2.834193000	-1.611220000
 C	 1.844603000	 1.840799000	 2.371717000
 H	 2.146719000	 0.938295000	 2.917661000
 H	 1.367416000	 2.520223000	 3.082619000
 C	 0.883379000	 1.421823000	 1.265064000
 O	-0.350573000	 1.333302000	 1.644429000
 O	 1.316378000	 1.161894000	 0.129338000
 H	 2.739306000	 2.303517000	 1.948157000

-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

