From owner-chemistry@ccl.net Sat Jul 28 18:56:00 2012 From: "Kirk Peterson kipeters * wsu.edu" To: CCL Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds Message-Id: <-47290-120728112238-3075-Po7VVrXiOm/fIOnJYe5r7w%x%server.ccl.net> X-Original-From: Kirk Peterson Content-Type: multipart/alternative; boundary="Apple-Mail=_12BF34CF-08CC-44EB-8DE6-5729EBAAACEC" Date: Sat, 28 Jul 2012 08:22:24 -0700 Mime-Version: 1.0 (Apple Message framework v1278) Sent to CCL by: Kirk Peterson [kipeters(!)wsu.edu] --Apple-Mail=_12BF34CF-08CC-44EB-8DE6-5729EBAAACEC Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Alex, you've got multiple input problems, some involving extra blank lines but = in particular of course Gaussian doesn't know what aug-cc-pVDZ-PP is = (that's why you had to put it in the input yourself). See the input = below that seems to run correctly. best, -Kirk #P MP2/genecp pseudo=3Dread scf=3Dtight Int=3Dgrid=3Dultrafine = counterpoise=3D2 test 0 1 C 4.59600000 5.75300000 6.01400000 1 H 4.73300000 6.21900000 5.22200000 1 C 5.35100000 6.08500000 7.12400000 1 H 5.94900000 6.79500000 7.06600000 1 C 4.35500000 4.41900000 8.31000000 1 H 4.27200000 3.90800000 9.08400000 1 C 3.54800000 4.12500000 7.22000000 1 C 2.53100000 3.02400000 7.31200000 1 C 0.87500000 1.85000000 5.88300000 1 C 0.24000000 1.83700000 4.64000000 1 C -0.70200000 0.86700000 4.33000000 1 H -1.09600000 0.85800000 3.48800000 1 C -1.06000000 -0.08100000 5.25700000 1 H -1.70500000 -0.71800000 5.05100000 1 C -0.44800000 -0.08000000 6.50700000 1 H -0.68900000 -0.72000000 7.13800000 1 C 0.51600000 0.86700000 6.82100000 1 H 0.92700000 0.85000000 7.65600000 1 N 3.66500000 4.77500000 6.04200000 1 N 5.24900000 5.41500000 8.28400000 1 N 1.85500000 2.80400000 6.17800000 1 H 2.05500000 3.33100000 5.52900000 1 O 2.37800000 2.42400000 8.36200000 1 I 0.69900000 3.23700000 3.13000000 1 C 3.03100000 0.98500000 -2.37400000 2 H 3.16800000 0.51900000 -3.16600000 2 C 3.78600000 0.65400000 -1.26300000 2 H 4.38400000 -0.05700000 -1.32200000 2 C 2.79000000 2.31900000 -0.07700000 2 H 2.70700000 2.83000000 0.69600000 2 C 1.98300000 2.61300000 -1.16800000 2 C 0.96600000 3.71400000 -1.07500000 2 C -0.69000000 4.88800000 -2.50500000 2 C -1.32500000 4.90100000 -3.74800000 2 C -2.26700000 5.87200000 -4.05800000 2 H -2.66100000 5.88000000 -4.90000000 2 C -2.62500000 6.81900000 -3.13000000 2 H -3.27000000 7.45600000 -3.33700000 2 C -2.01300000 6.81800000 -1.88100000 2 H -2.25400000 7.45800000 -1.25000000 2 C -1.04900000 5.87200000 -1.56700000 2 H -0.63800000 5.88800000 -0.73100000 2 N 2.10000000 1.96300000 -2.34500000 2 N 3.68400000 1.32300000 -0.10400000 2 N 0.29000000 3.93400000 -2.20900000 2 H 0.49000000 3.40700000 -2.85900000 2 O 0.81300000 4.31400000 -0.02500000 2 I -0.86600000 3.50200000 -5.25800000 2 O N C H 0 aug-cc-pVDZ **** =20 I 0=20 S 6 1.00=20 2.449790E+03 4.190000E-04 3.598080E+02 2.240000E-03 1.440580E+01 3.972230E-01 9.076320E+00 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 6 1.00=20 2.449790E+03 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 1.690000E-01 9.076320E+00 -4.217930E-01 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00=20 3.162840E-01 1.0000000 S 1 1.00=20 1.217190E-01 1.0000000 S 1 1.00=20 4.200000E-02 1.0000000 P 5 1.00=20 1.953010E+01 5.893400E-02 1.108820E+01 -2.309300E-01 2.715630E+00 6.648010E-01 1.204300E+00 4.506730E-01 3.399450E-01 2.898000E-02 P 5 1.00=20 1.953010E+01 -1.883600E-02 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-01 1.204300E+00 -1.475940E-01 3.399450E-01 6.075060E-01 P 1 1.00=20 1.108810E-01 1.0000000 P 1 1.00=20 3.380000E-02 1.0000000 D 5 1.00=20 4.547650E+01 4.266000E-03 1.319280E+01 -1.362500E-02 4.227410E+00 3.097560E-01 1.942800E+00 5.097720E-01 8.397710E-01 2.974610E-01 D 1 1.00=20 3.000000E-01 1.0000000 D 1 1.00=20 1.191000E-01 1.0000000 **** I 0 =20 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 On Jul 28, 2012, at 12:20 AM, Alex Fraser alex_fraser1984[a]yahoo.com = wrote: > Thanks for your reply. I have to inform you that I have run similar = calculation based on B3LYP/LANL2DZ and 6-311G(d,p) without any problem. = I have=20 > decided to change the method to MP2. so I have downloaded the = aug-pvdz-pp from EMSL.the basis set has got 2 parts. the second part is = related to the > ECP calculation. the problem arises whenever I try to add ECP to = jobfile. the error was=20 > WANTED AN INTEGER AS INPUT. FOUND AN END-OF-LINE FOR INPUT. = aug-cc-pVDZ =20 > that changed to=20 > Error termination in NtrErr: NtrErr Called from FileIO.=20 > when I leave an extra blank line after molecular specification. > also, it is appear the pseudopotential is not used for the Iodine. > thanks in advance >=20 >=20 > From: Sergio Manzetti sergio.manzetti]~[gmx.com = > To: "Fraser, Alex " =20 > Sent: Friday, July 27, 2012 8:42 PM > Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds >=20 > Alex, there shoud only be one pair of numbers before the atom line, = as: >=20 >=20 > Not: > =20 > 0 1 0 1 0 1=20 > C 4.59600000 5.75300000 6.01400000 1=20 > H 4.73300000 6.21900000 5.22200000 1=20 > C 5.35100000 6.08500000 7.12400000 1=20 >=20 >=20 > But:=20 >=20 > 0 1 =20 > C 4.59600000 5.75300000 6.01400000 1=20 > H 4.73300000 6.21900000 5.22200000 1=20 > C 5.35100000 6.08500000 7.12400000 1=20 >=20 > Please send the end of the Log file. >=20 >=20 > Sergio >=20 > =20 >> ----- Original Message ----- >> From: Alex Fraser alex_fraser1984]-[yahoo.com >> Sent: 07/27/12 03:21 PM >> To: Manzetti, Sergio >> Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds >>=20 >> =20 >> Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com]=20 >> Dear All=20 >> I am new in computational chemistry. I would like to run MP2 = calculation on some iodinated organic compounds. I went through = literature and found aug-cc-pVDZ-PP basis set best for iodine, whereas = for the rest of the atoms in organic compounds(aug-cc-pVDZ was applied). = the following job file was created but it does not work. ANY HELP will = be much appreciated.=20 >>=20 >> %chk=3Da.chk=20 >> #P MP2/genecp pseudo=3Dread Counterpoise=3D2 scf=3Dtight = Int=3Dgrid=3Dultrafine=20 >>=20 >>=20 >> 0 1 0 1 0 1=20 >> C 4.59600000 5.75300000 6.01400000 1=20 >> H 4.73300000 6.21900000 5.22200000 1=20 >> C 5.35100000 6.08500000 7.12400000 1=20 >> H 5.94900000 6.79500000 7.06600000 1=20 >> C 4.35500000 4.41900000 8.31000000 1=20 >> H 4.27200000 3.90800000 9.08400000 1=20 >> C 3.54800000 4.12500000 7.22000000 1=20 >> C 2.53100000 3.02400000 7.31200000 1=20 >> C 0.87500000 1.85000000 5.88300000 1=20 >> C 0.24000000 1.83700000 4.64000000 1=20 >> C -0.70200000 0.86700000 4.33000000 1=20 >> H -1.09600000 0.85800000 3.48800000 1=20 >> C -1.06000000 -0.08100000 5.25700000 1=20 >> H -1.70500000 -0.71800000 5.05100000 1=20 >> C -0.44800000 -0.08000000 6.50700000 1=20 >> H -0.68900000 -0.72000000 7.13800000 1=20 >> C 0.51600000 0.86700000 6.82100000 1=20 >> H 0.92700000 0.85000000 7.65600000 1=20 >> N 3.66500000 4.77500000 6.04200000 1=20 >> N 5.24900000 5.41500000 8.28400000 1=20 >> N 1.85500000 2.80400000 6.17800000 1=20 >> H 2.05500000 3.33100000 5.52900000 1=20 >> O 2.37800000 2.42400000 8.36200000 1=20 >> I 0.69900000 3.23700000 3.13000000 1=20 >> C 3.03100000 0.98500000 -2.37400000 2 =20 >> H 3.16800000 0.51900000 -3.16600000 2=20 >> C 3.78600000 0.65400000 -1.26300000 2=20 >> H 4.38400000 -0.05700000 -1.32200000 2=20 >> C 2.79000000 2.31900000 -0.07700000 2=20 >> H 2.70700000 2.83000000 0.69600000 2=20 >> C 1.98300000 2.61300000 -1.16800000 2=20 >> C 0.96600000 3.71400000 -1.07500000 2=20 >> C -0.69000000 4.88800000 -2.50500000 2=20 >> C -1.32500000 4.90100000 -3.74800000 2 =20 >> C -2.26700000 5.87200000 -4.05800000 2=20 >> H -2.66100000 5.88000000 -4.90000000 2=20 >> C -2.62500000 6.81900000 -3.13000000 2=20 >> H -3.27000000 7.45600000 -3.33700000 2=20 >> C -2.01300000 6.81800000 -1.88100000 2=20 >> H -2.25400000 7.45800000 -1.25000000 2=20 >> C -1.04900000 5.87200000 -1.56700000 2=20 >> H -0.63800000 5.88800000 -0.73100000 2=20 >> N 2.10000000 1.96300000 -2.34500000 2=20 >> N 3.68400000 1.32300000 -0.10400000 2=20 >> N 0.29000000 3.93400000 -2.20900000 2=20 >> H 0.49000000 3.40700000 -2.85900000 2=20 >> O 0.81300000 4.31400000 -0.02500000 2=20 >> I -0.86600000 3.50200000 -5.25800000 2=20 >>=20 >> O N C H 0=20 >> aug-cc-pVDZ=20 >> ****=20 >> I 0=20 >> aug-cc-pVDZ-pp=20 >> ****=20 >> I 0=20 >> aug-cc-pVDZ-pp=20 >> ****=20 >>=20 >>=20 >> I 0=20 >> S 6 1.00=20 >> 2.449790E+03 4.190000E-04 =20 >> 3.598080E+02 2.240000E-03 =20 >> 1.440580E+01 3.972230E-01 =20 >> 9.076320E+00 -9.322490E-01 =20 >> 2.088100E+00 9.371380E-01 =20 >> 1.034980E+00 3.920860E-01 =20 >> S 6 1.00=20 >> 2.449790E+03 1.750000E-04 =20 >> 3.598080E+02 1.057000E-03 =20 >> 1.440580E+01 1.690000E-01 =20 >> 9.076320E+00 -4.217930E-01 =20 >> 2.088100E+00 6.388640E-01 =20 >> 1.034980E+00 3.201150E-01 =20 >> S 1 1.00=20 >> 3.162840E-01 1.0000000 =20 >> S 1 1.00=20 >> 1.217190E-01 1.0000000 =20 >> S 1 1.00=20 >> 4.200000E-02 1.0000000 =20 >> P 5 1.00=20 >> 1.953010E+01 5.893400E-02 =20 >> 1.108820E+01 -2.309300E-01 =20 >> 2.715630E+00 6.648010E-01 =20 >> 1.204300E+00 4.506730E-01 =20 >> 3.399450E-01 2.898000E-02 =20 >> P 5 1.00=20 >> 1.953010E+01 -1.883600E-02 =20 >> 1.108820E+01 8.000600E-02 =20 >> 2.715630E+00 -3.066520E-01 =20 >> 1.204300E+00 -1.475940E-01 =20 >> 3.399450E-01 6.075060E-01 =20 >> P 1 1.00=20 >> 1.108810E-01 1.0000000 =20 >> P 1 1.00=20 >> 3.380000E-02 1.0000000 =20 >> D 5 1.00=20 >> 4.547650E+01 4.266000E-03 =20 >> 1.319280E+01 -1.362500E-02 =20 >> 4.227410E+00 3.097560E-01 =20 >> 1.942800E+00 5.097720E-01 =20 >> 8.397710E-01 2.974610E-01 =20 >> D 1 1.00=20 >> 3.000000E-01 1.0000000 =20 >> D 1 1.00=20 >> 1.191000E-01 1.0000000 =20 >> ****=20 >>=20 >>=20 >> I 0=20 >> I-ECP 4 28=20 >> g-ul potential=20 >> 1=20 >> 2 1.00000000 0.00000000 =20 >> s-ul potential=20 >> 3=20 >> 2 40.03337600 49.98964900 =20 >> 2 17.30057600 281.00655600 =20 >> 2 8.85172000 61.41673900 =20 >> p-ul potential=20 >> 4=20 >> 2 15.72014100 67.41623900 =20 >> 2 15.20822200 134.80769600 =20 >> 2 8.29418600 14.56654800 =20 >> 2 7.75394900 28.96842200 =20 >> d-ul potential=20 >> 4=20 >> 2 13.81775100 35.53875600 =20 >> 2 13.58780500 53.33975900 =20 >> 2 6.94763000 9.71646600 =20 >> 2 6.96009900 14.97750000 =20 >> f-ul potential=20 >> 4=20 >> 2 18.52295000 -20.17661800 =20 >> 2 18.25103500 -26.08807700 =20 >> 2 7.55790100 -0.22043400 =20 >> 2 7.59740400 -0.22164600=20 >>=20 >>=20 >>=20 >> -=3D This is automatically added to each message by the mailing = script =3D- =20 >>=20 >>=20 >>=20 >>=20 > =20 >=20 >=20 >=20 > Sergio Manzetti (M.Sc. Eng.) > Research Scientist > FJORDFORSK > 6896 Fresvik > Norway > Tel: +47 484 20 096 > www.fjordforsk.no >=20 >=20 --Apple-Mail=_12BF34CF-08CC-44EB-8DE6-5729EBAAACEC Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1
Thanks for = your reply. I have to inform you that I have run similar calculation = based on B3LYP/LANL2DZ and 6-311G(d,p)  without any problem. I have =
decided to change the method to MP2. so I = have downloaded the aug-pvdz-pp from EMSL.the basis set has got 2 parts. = the second part is related to the
ECP = calculation. the problem arises whenever I try to add ECP to jobfile. = the error was
WANTED AN INTEGER AS = INPUT.  FOUND AN END-OF-LINE FOR INPUT. aug-cc-pVDZ   =
that changed to =
Error termination in NtrErr: NtrErr Called = > from FileIO.
when I leave an extra blank = line after molecular specification.
also, it is = appear the pseudopotential is not used for the = Iodine.
thanks in = advance


=
From: Sergio Manzetti = sergio.manzetti]~[gmx.com <owner-chemistry{=3Dcl.net>
To: "Fraser, Alex " = <alex_fraser1984{=3Dahoo.com>
Sent: Friday, July 27, 2012 8:42 PM
Subject: CCL: I 0 aug-cc-pVDZ-pp = for iodo-compounds

Alex, there shoud only be one pair of numbers = before the atom line, as:
=20
=20
=20 Not:
=20 
=20=

0 1 0 1 0 1=20
 C                    4.59600000    5.75300000    6.01400000 1=20
 H                    4.73300000    6.21900000    5.22200000 1=20
 C                    5.35100000    6.08500000    7.12400000 1=20


But:=20

0 1 =20
 C                    4.59600000    5.75300000    6.01400000 1=20
 H                    4.73300000    6.21900000    5.22200000 1=20
 C                    5.35100000    6.08500000    7.12400000 1=20
=20
=20 Please send the end of the Log file.
=20
=20
=20 Sergio
=20
=20
=20  
=20
=20
=20 ----- Original Message = -----
=20
=20 From: Alex Fraser alex_fraser1984]-[yahoo.com
=20
=20 Sent: 07/27/12 03:21 PM
=20
=20 To: Manzetti, Sergio
=20
=20 Subject: CCL: I 0 aug-cc-pVDZ-pp for = iodo-compounds
=20
=20
=20
=20 
=20
Sent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com]=20
Dear All=20
I am new in computational chemistry. I would like to run MP2 calculation =
on some iodinated organic compounds. I went through literature and found =
aug-cc-pVDZ-PP basis set best for iodine, whereas for the rest of the =
atoms in organic compounds(aug-cc-pVDZ was applied). the following job =
file was created but it does not work. ANY HELP will be much =
appreciated.=20

%chk=3Da.chk=20
#P MP2/genecp pseudo=3Dread  Counterpoise=3D2 scf=3Dtight =
Int=3Dgrid=3Dultrafine=20


0 1 0 1 0 1=20
 C                    4.59600000    5.75300000    6.01400000 1=20
 H                    4.73300000    6.21900000    5.22200000 1=20
 C                    5.35100000    6.08500000    7.12400000 1=20
 H                    5.94900000    6.79500000    7.06600000 1=20
 C                    4.35500000    4.41900000    8.31000000 1=20
 H                    4.27200000    3.90800000    9.08400000 1=20
 C                    3.54800000    4.12500000    7.22000000 1=20
 C                    2.53100000    3.02400000    7.31200000 1=20
 C                    0.87500000    1.85000000    5.88300000 1=20
 C                    0.24000000    1.83700000    4.64000000 1=20
 C                   -0.70200000    0.86700000    4.33000000 1=20
 H                   -1.09600000    0.85800000    3.48800000 1=20
 C                   -1.06000000   -0.08100000    5.25700000 1=20
 H                   -1.70500000   -0.71800000    5.05100000 1=20
 C                   -0.44800000   -0.08000000    6.50700000 1=20
 H                   -0.68900000   -0.72000000    7.13800000 1=20
 C                    0.51600000    0.86700000    6.82100000 1=20
 H                    0.92700000    0.85000000    7.65600000 1=20
 N                    3.66500000    4.77500000    6.04200000 1=20
 N                    5.24900000    5.41500000    8.28400000 1=20
 N                    1.85500000    2.80400000    6.17800000 1=20
 H                    2.05500000    3.33100000    5.52900000 1=20
 O                    2.37800000    2.42400000    8.36200000 1=20
 I                    0.69900000    3.23700000    3.13000000 1=20
 C                    3.03100000    0.98500000   -2.37400000 2 =20
 H                    3.16800000    0.51900000   -3.16600000 2=20
 C                    3.78600000    0.65400000   -1.26300000 2=20
 H                    4.38400000   -0.05700000   -1.32200000 2=20
 C                    2.79000000    2.31900000   -0.07700000 2=20
 H                    2.70700000    2.83000000    0.69600000 2=20
 C                    1.98300000    2.61300000   -1.16800000 2=20
 C                    0.96600000    3.71400000   -1.07500000 2=20
 C                   -0.69000000    4.88800000   -2.50500000 2=20
 C                   -1.32500000    4.90100000   -3.74800000 2 =20
 C                   -2.26700000    5.87200000   -4.05800000 2=20
 H                   -2.66100000    5.88000000   -4.90000000 2=20
 C                   -2.62500000    6.81900000   -3.13000000 2=20
 H                   -3.27000000    7.45600000   -3.33700000 2=20
 C                   -2.01300000    6.81800000   -1.88100000 2=20
 H                   -2.25400000    7.45800000   -1.25000000 2=20
 C                   -1.04900000    5.87200000   -1.56700000 2=20
 H                   -0.63800000    5.88800000   -0.73100000 2=20
 N                    2.10000000    1.96300000   -2.34500000 2=20
 N                    3.68400000    1.32300000   -0.10400000 2=20
 N                    0.29000000    3.93400000   -2.20900000 2=20
 H                    0.49000000    3.40700000   -2.85900000 2=20
 O                    0.81300000    4.31400000   -0.02500000 2=20
 I                   -0.86600000    3.50200000   -5.25800000 2=20

O N C H 0=20
aug-cc-pVDZ=20
****=20
I 0=20
aug-cc-pVDZ-pp=20
****=20
I 0=20
aug-cc-pVDZ-pp=20
****=20


I     0=20
S   6   1.00=20
      2.449790E+03           4.190000E-04    =20
      3.598080E+02           2.240000E-03    =20
      1.440580E+01           3.972230E-01    =20
      9.076320E+00          -9.322490E-01    =20
      2.088100E+00           9.371380E-01    =20
      1.034980E+00           3.920860E-01    =20
S   6   1.00=20
      2.449790E+03           1.750000E-04    =20
      3.598080E+02           1.057000E-03    =20
      1.440580E+01           1.690000E-01    =20
      9.076320E+00          -4.217930E-01    =20
      2.088100E+00           6.388640E-01    =20
      1.034980E+00           3.201150E-01    =20
S   1   1.00=20
      3.162840E-01           1.0000000       =20
S   1   1.00=20
      1.217190E-01           1.0000000       =20
S   1   1.00=20
      4.200000E-02           1.0000000       =20
P   5   1.00=20
      1.953010E+01           5.893400E-02    =20
      1.108820E+01          -2.309300E-01    =20
      2.715630E+00           6.648010E-01    =20
      1.204300E+00           4.506730E-01    =20
      3.399450E-01           2.898000E-02    =20
P   5   1.00=20
      1.953010E+01          -1.883600E-02    =20
      1.108820E+01           8.000600E-02    =20
      2.715630E+00          -3.066520E-01    =20
      1.204300E+00          -1.475940E-01    =20
      3.399450E-01           6.075060E-01    =20
P   1   1.00=20
      1.108810E-01           1.0000000       =20
P   1   1.00=20
      3.380000E-02           1.0000000       =20
D   5   1.00=20
      4.547650E+01           4.266000E-03    =20
      1.319280E+01          -1.362500E-02    =20
      4.227410E+00           3.097560E-01    =20
      1.942800E+00           5.097720E-01    =20
      8.397710E-01           2.974610E-01    =20
D   1   1.00=20
      3.000000E-01           1.0000000       =20
D   1   1.00=20
      1.191000E-01           1.0000000       =20
****=20


I     0=20
I-ECP     4     28=20
g-ul potential=20
  1=20
2      1.00000000             0.00000000      =20
s-ul potential=20
  3=20
2     40.03337600            49.98964900      =20
2     17.30057600           281.00655600      =20
2      8.85172000            61.41673900      =20
p-ul potential=20
  4=20
2     15.72014100            67.41623900      =20
2     15.20822200           134.80769600      =20
2      8.29418600            14.56654800      =20
2      7.75394900            28.96842200      =20
d-ul potential=20
  4=20
2     13.81775100            35.53875600      =20
2     13.58780500            53.33975900      =20
2      6.94763000             9.71646600      =20
2      6.96009900            14.97750000      =20
f-ul potential=20
  4=20
2     18.52295000           -20.17661800      =20
2     18.25103500           -26.08807700      =20
2      7.55790100            -0.22043400      =20
2      7.59740400            -0.22164600=20



-=3D This is automatically added to each message by the mailing script =
=3D-       =20
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=20 Sergio Manzetti (M= .Sc. Eng.)
=20 Research Scientist
=20 FJORDFORSK
=20 6896 Fresvik
=20 Norway
=20 Tel: +47 484 20 096
=20 www.fjordforsk.no


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