Large couplings for ET calcs

Hi,

I am newer with nwchem and i triying to run some imput test to coupled ET with C-DFT
similiar to some recent reports in the literature. The problems is that the VRP values obtained in my calculations are larger than the values reported for similar molecules in similar calculation conditions. I has been used different inputs models (see atached files) but the problem continue. That is why i turn to you waiting obtain any recommendation to continue with my work
My input is:

start Fc2
title "Fc2 cationico"
echo
charge 1
geometry

C                  3.19286700   -1.79797600   -0.10018600

C                  3.63730800   -1.21812200    1.12353800

C                  4.51916500   -0.13996100    0.80164200

C                  4.60983600   -0.05370300   -0.61878400

C                  3.78473000   -1.07851400   -1.17622400

H                  3.35407700   -1.53305700    2.11824900

H                  3.62435200   -1.26239300   -2.22962700

H                  5.01567100    0.50814100    1.51077800

H                  5.18393300    0.67312200   -1.17679800

H                  2.48778600   -2.61286900   -0.19593200

Fe                 2.61500000    0.24507600    0.00078900

C                  1.11014000    1.12649000    1.14889200

C                  2.02985100    2.11921800    0.70707800

C                  2.03480400    2.11659900   -0.71854000

C                  1.11809800    1.12226500   -1.16307700

C                  0.47961600    0.53873700   -0.00825000

H                  0.89577800    0.88000500    2.17929600

H                  2.64786700    2.73629600    1.34444400

H                  2.65717900    2.73148100   -1.35379400

H                  0.91222000    0.87051900   -2.19396500

C                 -0.47996300   -0.53955600   -0.00819600

C                 -1.11826400   -1.12330600   -1.16301800

C                 -2.03532600   -2.11728500   -0.71842100

C                 -2.03076500   -2.11946100    0.70718700

C                 -1.11093100   -1.12682800    1.14896200

H                 -0.91208900   -0.87189800   -2.19392800

H                 -0.89679500   -0.88006700    2.17934700

H                 -2.65765200   -2.73222100   -1.35367000

H                 -2.64909300   -2.73622000    1.34455900

Fe                -2.61514600   -0.24527600    0.00033200

C                 -4.51666800    0.14317500    0.80545200

C                 -4.61174900    0.05344100   -0.61447400

C                 -3.78752500    1.07617800   -1.17696100

C                 -3.19176800    1.79783300   -0.10459700

C                 -3.63294400    1.22140400    1.12197600

H                 -5.01151900   -0.50277800    1.51769800

H                 -5.18807700   -0.67434300   -1.16892000

H                 -3.34652000    1.53867400    2.11502600

H                 -3.63008900    1.25715400   -2.23131400

H                 -2.48631300    2.61188700   -0.20457500

end

basis

H  library 6-31g**

C  library 6-31g**

Fe library lanl2dz_ecp

end

ecp

Fe library lanl2dz_ecp

end

dft

xc b3lyp

iterations 500

convergence nolevelshifting

odft

mult 2

cdft 1 20 charge 1.0

cdft 21 40 charge 0.0

vectors output Fc2dador2.mo

end
task dft

dft

xc b3lyp

iterations 500

convergence nolevelshifting

odft

mult 2

cdft 1 20 charge 0.0

cdft 21 40 charge 1.0

vectors output Fc2aceptor2.mo

end
tasK dft

et

vectors reactants Fc2dador2.mo

vectors products Fc2aceptor2.mo

end
task scf et


My output is :

                               -------------------

                          Electron Transfer Calculation

                          -----------------------------

MO vectors for reactants: Fc2dador2.mo

MO vectors for products : Fc2aceptor2.mo

Electronic energy of reactants     H(RR)   -3167.1137335703

Electronic energy of products      H(PP)   -3167.1137385630

Reactants/Products overlap S(RP) :  1.14D-01

Reactants/Products interaction energy:

-------------------------------------

One-electron contribution         H1(RP)    -652.3015883720

Beginning calculation of 2e contribution

Two-electron integral screening (tol2e) : 1.14D-08

Two-electron contribution         H2(RP)     292.3372635365

Total interaction energy           H(RP)    -359.9643248355

Electron Transfer Coupling Energy |V(RP)|      0.8387068798

                                                 184074.857 cm-1

                                                  22.822388 eV

                                                    526.297 kcal/mol

Thank you very much
Best regards
Andrei