From: fvlieffe (Francois.Van.Liefferinge_at_ulb.ac.be)
Date: Tue Sep 15 2015 - 06:07:14 CDT

Dear all,

  I am trying to use fftk for parametrization of some derivated
pyrimidine

obtaining partial charges was done successfully

for bonded interactions, i generated a gaussian input for Hessian
calculations. However Gaussian (g09) run exits with the error.

final few lines from the output:

  dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk =
     512
                    defal = T LstWrd = 65536 FType=2 FMxFil=10000

  Number 0
  Base 40448
  End 65536
  End1 65536
  Wr Pntr 40448
  Rd Pntr 40448
  Length 25088
  Error termination in NtrErr:
  NtrErr Called from FileIO.

  Here I copied gaussian input file as well,
I do not understand were this error is coming from?

thank you

Gaussian input (created by fftk):

%chk=hess.chk
%nproc=4
%mem=128GB
# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1)
SCF=Tight Guess=Read

B * * K
A * * * K
L * * * K
D * * * * K
B 2 1 A
B 6 1 A
B 7 1 A
B 3 2 A
B 8 2 A
B 4 3 A
B 9 3 A
B 5 4 A
B 6 5 A
B 12 5 A
B 10 9 A
B 11 9 A
B 13 12 A
B 14 12 A
B 15 12 A
A 3 2 1 A
A 8 2 1 A
A 5 6 1 A
A 6 1 2 A
A 7 1 2 A
A 4 3 2 A
A 9 3 2 A
A 8 2 3 A
A 5 4 3 A
A 10 9 3 A
A 11 9 3 A
A 9 3 4 A
A 6 5 4 A
A 12 5 4 A
A 13 12 5 A
A 14 12 5 A
A 15 12 5 A
A 7 1 6 A
A 12 5 6 A
A 11 9 10 A

-- 
Van Liefferinge François
Phd Student in Chemistry
S.F.M.B., Université Libre de Bruxelles
Campus Plaine CP 206/2
Bâtiment BC, local 1C4.107
Blvd. du Triomphe
B-1050 Bruxelles
BELGIQUE