Hello,
Any body guide me that how to fix this error during
ESP run using gaussian.
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
Kindly guide me in this regard
Regards
____________________________________________________________________________________
Never miss a thing. Make Yahoo your home page.
http://www.yahoo.com/r/hs
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Dec 02 2007 - 06:07:04 PST
