Hello,
When i m trying to run RED its giving this error now
during RED and i have already form the p2n file by
AnteRED program.
\ERROR: The initial P2N file can not be found
Regards
--- FyD <fyd.q4md-forcefieldtools.org> wrote:
> Quoting Syed Tarique Moin <tarisyed.yahoo.com>:
>
> > Any body guide me that how to fix this error
> during
> > ESP run using gaussian.
>
> R.E.D. does the job automatically and generates the
> right inputs for
> GAMESS/Gaussian with consistent radii between GAMESS
> and Gaussian
>
> regards, Francois
>
>
> > The error is a follows.
> >
> > eave Link 601 at Wed Nov 28 15:41:06 2007,
> MaxMem=
> > 134217728 cpu: 2.2
> > (Enter /usr/local/g98/l602.exe)
> > Merz-Kollman atomic radii used.
> > Read replacement radii atom by atom:
> > WANTED AN INTEGER AS INPUT.
> > FOUND A STRING AS INPUT.
> > new_cu_sp
> >
> > and the input of the file i.e *.com contain the
> > following lines of the basis set.
> >
> > %chk=new_cu_sp.chk
> > %nproc=1
> > %mem=1GB
> > #p uhf/6-31g(d) geom=allchk pop=(mk,readatradii)
> > IOp(6/41=10,6/42=17)
> >
> > new_cu_sp
> >
> > 2 2
> > N -1.42600000 6.55399990
> > 0.32800001
> > C -1.06799996 5.16200018
> > 0.37300000
> > C 0.23999999 4.93400002
> > 1.11500001
> > O 0.98400003 4.04899979
> > 0.80800003
> > C -0.89800000 4.66900015
> > -1.08000004
> > C -0.33100000 3.29600000
> > -1.21500003
> > N 0.64800000 2.95900011
> > -2.02900004
> > C -0.72399998 2.02999997
> > -0.60900003
> > C 0.88499999 1.60899997
> > -1.91299999
> > N 0.05000000 1.04999995
> > -1.06200004
> > H -1.79799998 4.53200006
> > 0.88800001
> > O 0.42300001 5.73999977
> > 2.12100005
> > H 1.24399996 5.54899979
> > 2.57200003
> > H -1.86800003 4.67199993
> > -1.57099998
> > H -0.26899999 5.37500000
> > -1.60699999
> > H -1.50600004 1.87500000
> > 0.10400000
> > H 1.65699995 1.10800004
> > -2.45700002
> > H 1.18299997 3.59299994
> > -2.59100008
> > H -1.28199995 7.01000023
> > 1.20700002
> > H -2.38100004 6.68800020
> > 0.05900000
> > N 5.65399981 -1.42799997
> > 1.90999997
> > C 6.34299994 -1.76800001
> > 0.67799997
> > C 7.79099989 -1.30299997
> > 0.74900001
> > O 8.35200024 -0.72299999
> > -0.11900000
> > C 5.66800022 -1.08599997
> > -0.51999998
> > C 4.24200010 -1.50000000
> > -0.72600001
> > N 3.87199998 -2.62299991
> > -1.43200004
> > C 3.07500005 -0.94900000
> > -0.33100000
> > C 2.54099989 -2.70300007
> > -1.43599999
> > N 2.01200008 -1.70899999
> > -0.78399998
> > H 6.39499998 -2.84500003
> > 0.50400001
> > O 8.36600018 -1.65999997
> > 1.88600004
> > H 9.27499962 -1.37100005
> > 1.88499999
> > H 5.69500017 -0.01800000
> > -0.35400000
> > H 6.23999977 -1.28199995
> > -1.41900003
> > H 2.93300009 -0.07500000
> > 0.26800001
> > H 2.00399995 -3.49099994
> > -1.92100000
> > H 4.48899984 -3.26600003
> > -1.88000000
> > H 6.21799994 -1.65400004
> > 2.70600009
> > H 4.80200005 -1.94599998
> > 1.99300003
> > N -6.30399990 -2.87599993
> > 1.51600003
> > C -6.35099983 -1.66999996
> > 0.70700002
> > C -7.73600006 -1.23199999
> > 0.23000000
> > O -7.89900017 -0.41600001
> > -0.61500001
> > C -5.41599989 -1.80599999
> > -0.50400001
> > C -3.96700001 -1.88399994
> > -0.12700000
> > N -3.50399995 -2.63299990
> > 0.92600000
> > C -2.86100006 -1.34099996
> > -0.67900002
> > C -2.18099999 -2.52200007
> > 0.97200000
> > N -1.74000001 -1.75000000
> > 0.01700000
> > H -5.99900007 -0.84899998
> > 1.32400000
> > O -8.71899986 -1.82500005
> > 0.88200003
> > H -9.55500031 -1.49000001
> > 0.56599998
> > H -5.69199991 -2.69799995
> > -1.06099999
> > H -5.55999994 -0.96499997
> > -1.16799998
> > H -2.79200006 -0.71200001
> > -1.54100001
> > H -1.57799995 -3.01200008
> > 1.70599997
> > H -4.11199999 -3.13199997
> > 1.54700005
> > H -6.75400019 -3.63899994
> > 1.04299998
> > H -6.80800009 -2.74900007
> > 2.37299991
> > Cu 0.11700000 -1.41199994
> > -0.43799999
> >
> > 29 1.40
>
>
>
>
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Syed Tarique Moin,
Junior Research Fellow,
H.E.J. Research Institute of Chemistry,
International Center for Chemical and Biological Sciences,
University of Karachi, Karachi-75720, Pakistan
tarisyed.yahoo.com
tarisyed.hotmail.com
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Received on Sun Dec 02 2007 - 06:07:16 PST
