From owner-chemistry@ccl.net Sun Jul 29 09:24:00 2012 From: "Alex Fraser alex_fraser1984-#-yahoo.com" To: CCL Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds Message-Id: <-47292-120729012100-5198-umfuewUf7Lr1WyIB6sKbWw^-^server.ccl.net> X-Original-From: Alex Fraser Content-Type: multipart/alternative; boundary="-17048321-1436385682-1343539251=:84448" Date: Sat, 28 Jul 2012 22:20:51 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Alex Fraser [alex_fraser1984(_)yahoo.com] ---17048321-1436385682-1343539251=:84448 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Thanks for your help Cina!=0A=0A=0A=0A________________________________=0A F= rom: cina foroutan canyslopus*|*yahoo.co.uk =0ATo:= "Fraser, Alex " =0ASent: Saturday, Jul= y 28, 2012 6:47 PM=0ASubject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds= =0A =0A=0AHi Alex,=0A=0AI saw you input file. As you know the charge and mu= ltiplicity for your system is well defined. Three groups of charge/mult is = OK for counterpoise calculations.=0AAbout your problem with ECP I have to m= ention several points.=0A1- In your input file pseudo=3Dread is redundant. = GENECP is enough when you are using an extra basis set.=0A2- When a basis s= et is not defined in Gaussian library you cannot use it's name in an input = file so=0AI 0 =0Aaug-cc-pVDZ-pp =0A**** =0Ais meaningless in the input file= .=0A=0AYou should copy basis set from EMSL below the basis sets below the o= ther basis sets like this:=0A=0AO,N,C,H,etc 0=0Abasis set=0A****=0AI 0 = =0AS 6 1.00 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 1.0= 34980E+00 3.920860E-01 =0AS 6 1.00 2.449790E+03 = 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 = 1.690000E-01 9.076320E+00 -4.217930E-01 2.08810= 0E+00 6.388640E-01 1.034980E+00 3.201150E-01 = =0AS 1 1.00 3.162840E-01 1.0000000 =0AS 1 1.00 1= .217190E-01 1.0000000 =0AS 1 1.00 4.200000E-02 = 1.0000000 =0AP 5 1.00 1.953010E+01 5.893400E-02 = 1.108820E+01 -2.309300E-01 2.715630E+00 6.64801= 0E-01 1.204300E+00 4.506730E-01 3.399450E-01 = 2.898000E-02 =0AP 5 1.00 1.953010E+01 -1.883600E-02 = 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-0= 1 1.204300E+00 -1.475940E-01 3.399450E-01 6.07= 5060E-01 =0AP 1 1.00 1.108810E-01 1.0000000 =0AP = 1 1.00 3.380000E-02 1.0000000 =0AD 5 1.00 4.5476= 50E+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 =0AD 1 1.00 3.000000E-= 01 1.0000000 =0AD 1 1.00 1.191000E-01 1.000= 0000 =0A**** I 0 =0AI-ECP 4 28 =0Ag-ul potential 1 =0A= 2 1.00000000 0.00000000 =0As-ul potential 3 =0A2 = 40.03337600 49.98964900 =0A2 17.30057600 2= 81.00655600 =0A2 8.85172000 61.41673900 =0Ap-ul= potential 4 =0A2 15.72014100 67.41623900 =0A2 15= .20822200 134.80769600 =0A2 8.29418600 14.5= 6654800 =0A2 7.75394900 28.96842200 =0Ad-ul pot= ential 4 =0A2 13.81775100 35.53875600 =0A2 13.587= 80500 53.33975900 =0A2 6.94763000 9.71646= 600 =0A2 6.96009900 14.97750000 =0Af-ul potenti= al 4 =0A2 18.52295000 -20.17661800 =0A2 18.2510350= 0 -26.08807700 =0A2 7.55790100 -0.22043400 = =0A2 7.59740400 -0.22164600 =0A=0AThere is no blank l= ine between predefined basis sets and the new one! =0Aafter basis set you m= ust add ECP part after a blank line.=0A=0A=0AHope it works for you=0ACina= =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0ACin= a Foroutan-Nejad, Ph.D.=0Ahttp://independent.academia.edu/CinaForoutanNejad= =0A=A0=0A=0A=0A________________________________=0A From: Alex Fraser alex_f= raser1984[a]yahoo.com =0ATo: "Foroutan-Nejad, Ci= na " =0ASent: Saturday, 28 July 2012, 11:20=0ASu= bject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds=0A =0A=0AThanks for your = reply. I have to inform you that I have run similar calculation based on B3= LYP/LANL2DZ and 6-311G(d,p)=A0 without any problem. I have =0A=0Adecided to= change the method to MP2. so I have downloaded the aug-pvdz-pp from EMSL.t= he basis set has got 2 parts. the second part is related to the=0AECP calcu= lation. the problem arises whenever I try to add ECP to jobfile. the error = was =0A=0AWANTED AN INTEGER AS INPUT.=A0 FOUND AN END-OF-LINE FOR INPUT. au= g-cc-pVDZ=A0=A0 =0A=0Athat changed to =0A=0AError termination in NtrErr: Nt= rErr Called from FileIO. =0A=0Awhen I leave an extra blank line after molec= ular specification.=0Aalso, it is appear the pseudopotential is not used fo= r the Iodine.=0Athanks in advance=0A=0A=0A=0A=0A___________________________= _____=0A From: Sergio Manzetti sergio.manzetti]~[gmx.com =0ATo: "Fraser, Alex " =0ASent:= Friday, July 27, 2012 8:42 PM=0ASubject: CCL: I 0 aug-cc-pVDZ-pp for iodo-= compounds=0A =0A=0AAlex, there shoud only be one pair of numbers before the= atom line, as:=0A=0A=0ANot:=0A=0A0 1 0 1 0 1 C 4.59600= 000 5.75300000 6.01400000 1 H 4.73300000 6.219= 00000 5.22200000 1 C 5.35100000 6.08500000 7.1= 2400000 1 But: 0 1 C 4.59600000 5.75300000 6.014= 00000 1 H 4.73300000 6.21900000 5.22200000 1 C = 5.35100000 6.08500000 7.12400000 1 =0APlease send t= he end of the Log file.=0A=0A=0ASergio=0A=0A=0A=A0=0A----- Original Message= -----=0A>From: Alex Fraser alex_fraser1984]-[yahoo.com=0A>Sent: 07/27/12 0= 3:21 PM=0A>To: Manzetti, Sergio =0A>Subject: CCL: I 0 aug-cc-pVDZ-pp for io= do-compounds=0A>=0A>Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.c= om] =0ADear All =0AI am new in computational chemistry. I would like to run= MP2 calculation on some iodinated organic compounds. I went through litera= ture and found aug-cc-pVDZ-PP basis set best for iodine, whereas for the re= st of the atoms in organic compounds(aug-cc-pVDZ was applied). the followin= g job file was created but it does not work. ANY HELP will be much apprecia= ted. %chk=3Da.chk =0A#P MP2/genecp pseudo=3Dread Counterpoise=3D2 scf=3Dt= ight Int=3Dgrid=3Dultrafine 0 1 0 1 0 1 C 4.59600000 = 5.75300000 6.01400000 1 H 4.73300000 6.21900000= 5.22200000 1 C 5.35100000 6.08500000 7.124000= 00 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 3.5480000= 0 4.12500000 7.22000000 1 C 2.53100000 3.02400= 000 7.31200000 1 C 0.87500000 1.85000000 5.883= 00000 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 -1.0600= 0000 -0.08100000 5.25700000 1 H -1.70500000 -0.71= 800000 5.05100000 1 C -0.44800000 -0.08000000 6.50700000 1 H = -0.68900000 -0.72000000 7.13800000 1 C 0.51= 600000 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 -3.166000= 00 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 =20 2.70700000 2.83000000 0.69600000 2 C 1.98300000 = 2.61300000 -1.16800000 2 C 0.96600000 3.7140000= 0 -1.07500000 2 C -0.69000000 4.88800000 -2.50500= 000 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 -2.62500= 000 6.81900000 -3.13000000 2 H -3.27000000 7.456= 00000 -3.33700000 2 C -2.01300000 6.81800000 -1.8= 8100000 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 2.10= 000000 1.96300000 -2.34500000 2 N 3.68400000 1.= 32300000 -0.10400000 2 N 0.29000000 =20 3.93400000 -2.20900000 2 H 0.49000000 3.40700000 = -2.85900000 2 O 0.81300000 4.31400000 -0.0250000= 0 2 I -0.86600000 3.50200000 -5.25800000 2 O N C H= 0 =0Aaug-cc-pVDZ =0A**** =0AI 0 =0Aaug-cc-pVDZ-pp =0A**** =0AI 0 =0Aaug-cc= -pVDZ-pp =0A**** I 0 =0AS 6 1.00 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 =0AS 6 1= .00 2.449790E+03 1.750000E-04 3.598080E+02 1.0570= 00E-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 =0AS 1 1.00 3.162840E-01 1.0000000 = =0AS 1 1.00 1.217190E-01 1.0000000 =0AS 1 = 1.00 4.200000E-02 1.0000000 =0AP 5 1.00 1.953010E+01= 5.893400E-02 1.108820E+01 -2.309300E-01 2.715= 630E+00 6.648010E-01 1.204300E+00 4.506730E-01 = 3.399450E-01 2.898000E-02 =0AP 5 1.00 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 =0AP 1 1.00 1.108810E-01 = 1.0000000 =0AP 1 1.00 3.380000E-02 1.0000000 = =0AD 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 = -1.362500E-02 4.227410E+00 3.097560E-01 1.942800= E+00 5.097720E-01 8.397710E-01 2.974610E-01 = =0AD 1 1.00 3.000000E-01 1.0000000 =0AD 1 1.00 1= .191000E-01 1.0000000 =0A**** I 0 =0AI-ECP 4 = 28 =0Ag-ul potential 1 =0A2 1.00000000 0.00000000 = =0As-ul potential 3 =0A2 40.03337600 49.98964900 =0A2= 17.30057600 281.00655600 =0A2 8.85172000 = 61.41673900 =0Ap-ul potential 4 =0A2 15.72014100 6= 7.41623900 =0A2 15.20822200 134.80769600 =0A2 = 8.29418600 14.56654800 =0A2 7.75394900 2= 8.96842200 =0Ad-ul potential 4 =0A2 13.81775100 35.53= 875600 =0A2 13.58780500 53.33975900 =0A2 6.= 94763000 9.71646600 =0A2 6.96009900 14.97= 750000 =0Af-ul potential 4 =0A2 18.52295000 -20.176618= 00 =0A2 18.25103500 -26.08807700 =0A2 7.5579= 0100 -0.22043400 =0A2 7.59740400 -0.221646= 00 -=3D This is automatically added to each message by the mailing script = =3D- =0A=A0=0A=0A=0ASergio=A0Manzetti=A0(M.Sc.=A0Eng.)=0AResearch=A0Scienti= st=0AFJORDFORSK=0A6896=A0Fresvik=0ANorway=0ATel:=A0+47=A0484=A020=A0096=0Aw= ww.fjordforsk.no ---17048321-1436385682-1343539251=:84448 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Thanks for= your help Cina!

<= div dir=3D"ltr">
From: cina foroutan canyslopus*|*ya= hoo.co.uk <owner-chemistry-#-ccl.net>
To: "Fraser, Alex " <alex_fraser1984-#-yahoo.c= om>
Sent: Saturday= , July 28, 2012 6:47 PM
Subject:<= /span> CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds
=
=0A
Hi Alex,

I saw you inp= ut file. As you know the charge and multiplicity for your system is well de= fined. Three groups of charge/mult is OK for counterpoise calculations.
About your problem with ECP I have to mention several p= oints.
1- In your input file pseudo=3Dread is redund= ant. GENECP is enough when you are using an extra basis set.
2- When a basis set is not defined in Gaussian library you cannot = use it's name in an input file so
I
 0 =0Aaug-cc-pVDZ-pp =0A****
is meaningless = in the input file.

You should copy basis set from = EMSL below the basis sets below the other basis sets like this:
<= br>
O,N,C,H,etc 0
basis set
****
I     0 =0AS   6   1.00 =0A      2.4=
49790E+03           4.190000E-04     =0A      3.598080E+02           2.2400=
00E-03     =0A      1.440580E+01           3.972230E-01     =0A      9.0763=
20E+00          -9.322490E-01     =0A      2.088100E+00           9.371380E=
-01     =0A      1.034980E+00           3.920860E-01     =0AS   6   1.00 =
=0A      2.449790E+03           1.750000E-04     =0A      3.598080E+02     =
      1.057000E-03     =0A      1.440580E+01           1.690000E-01     =0A=
      9.076320E+00          -4.217930E-01     =0A      2.088100E+00        =
   6.388640E-01     =0A      1.034980E+00           3.201150E-01     =0AS  =
 1   1.00 =0A      3.162840E-01           1.0000000        =0AS   1   1.00 =
=0A      1.217190E-01           1.0000000        =0AS   1   1.00 =0A      4=
.200000E-02           1.0000000        =0AP   5   1.00 =0A      1.953010E+0=
1           5.893400E-02     =0A      1.108820E+01          -2.309300E-01  =
   =0A      2.715630E+00           6.648010E-01     =0A      1.204300E+00  =
         4.506730E-01     =0A      3.399450E-01           2.898000E-02     =
=0AP   5   1.00 =0A      1.953010E+01          -1.883600E-02     =0A      1=
.108820E+01           8.000600E-02     =0A      2.715630E+00          -3.06=
6520E-01     =0A      1.204300E+00          -1.475940E-01     =0A      3.39=
9450E-01           6.075060E-01     =0AP   1   1.00 =0A      1.108810E-01  =
         1.0000000        =0AP   1   1.00 =0A      3.380000E-02           1=
.0000000        =0AD   5   1.00 =0A      4.547650E+01           4.266000E-0=
3     =0A      1.319280E+01          -1.362500E-02     =0A      4.227410E+0=
0           3.097560E-01     =0A      1.942800E+00           5.097720E-01  =
   =0A      8.397710E-01           2.974610E-01     =0AD   1   1.00 =0A    =
  3.000000E-01           1.0000000        =0AD   1   1.00 =0A      1.191000=
E-01           1.0000000        =0A**** =0A=0A=0AI     0 =0AI-ECP     4    =
 28 =0Ag-ul potential =0A  1 =0A2      1.00000000             0.00000000   =
    =0As-ul potential =0A  3 =0A2     40.03337600            49.98964900   =
    =0A2     17.30057600           281.00655600       =0A2      8.85172000 =
           61.41673900       =0Ap-ul potential =0A  4 =0A2     15.72014100 =
           67.41623900       =0A2     15.20822200           134.80769600   =
    =0A2      8.29418600            14.56654800       =0A2      7.75394900 =
           28.96842200       =0Ad-ul potential =0A  4 =0A2     13.81775100 =
           35.53875600       =0A2     13.58780500            53.33975900   =
    =0A2      6.94763000             9.71646600       =0A2      6.96009900 =
           14.97750000       =0Af-ul potential =0A  4 =0A2     18.52295000 =
          -20.17661800       =0A2     18.25103500           -26.08807700   =
    =0A2      7.55790100            -0.22043400       =0A2      7.59740400 =
           -0.22164600 

There is no blank line between predefined ba=
sis sets and the new one! 
after basis set you must add ECP part after a=
 blank line.


Hope it works for you
Cina
=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Cina Foroutan-Nejad, Ph=
.D.
http://independent.academia.edu/CinaForoutanNejad
 
From= : Alex Fraser alex_fraser1984[a]yahoo.com <owner-chemistry*|*ccl.net>
To: "Foroutan-Nejad, Cina " <ca= nyslopus*|*yahoo.co.uk>
Sent: Saturday, 28=0A July 2012, 11= :20
Subject: CCL: I 0 a= ug-cc-pVDZ-pp for iodo-compounds

Thanks for y= our reply. I have to inform you that I have run similar calculation based o= n B3LYP/LANL2DZ and 6-311G(d,p)  without any problem. I have
decided to change the method to MP2. so I have downloade= d the aug-pvdz-pp from EMSL.the basis set has got 2 parts. the second part = is related to the
ECP calculation. the problem arise= s whenever I try to add ECP to jobfile. the error was
WANTED AN INTEGER AS INPUT.  FOUND AN END-OF-LINE FOR INPUT. au= g-cc-pVDZ  
that changed to
Error termination in NtrErr: NtrErr=0A Called from FileI= O.
when I leave an extra blank line after molec= ular specification.
also, it is appear the=0A pseudo= potential is not used for the Iodine.
thanks in adva= nce


<= div style=3D"font-family:times new roman, new york, times, serif;font-size:= 12pt;">
= From: Sergio Manzetti serg= io.manzetti]~[gmx.com <= ;owner-chemistry{=3D}ccl.net>
T= o: "Fraser, Alex " <alex_fraser1984{=3D}yahoo.com>
Sent: Friday, July 27, 2012 8= :42 PM
Subject: CCL: I = 0 aug-cc-pVDZ-pp for iodo-compounds

=0A
Alex, there shoud only be one pair of numbers before the atom line, a= s:
=0A
=0A
=0ANot:
=0A
 =0A0 1 0 1 0 1 =0A C                    =
4.59600000    5.75300000    6.01400000 1 =0A H                    4.7330000=
0    6.21900000    5.22200000 1 =0A C                    5.35100000    6.08=
500000    7.12400000 1 =0A=0A=0ABut: =0A=0A0 1  =0A C               =
     4.59600000    5.75300000    6.01400000 1 =0A H                    4.73=
300000    6.21900000    5.22200000 1 =0A C                    5.35100000   =
 6.08500000    7.12400000 1 =0A
=0A
=0APlease send the end of the= Log file.
=0A
=0A
=0ASergio
=0A
=0A
=0A=09 
=0A
=0A=09
=0A=09=09----- Original Message -----
=0A=09
=0A=09=09From: Alex Fraser alex_fraser1984]-[<= a rel=3D"nofollow" target=3D"_blank" href=3D"http://yahoo.com/">yahoo.com
=0A=09
=0A=09= =09Sen= t: 07/27/12 03:21 PM
=0A=09
=0A=09=09To: Manzetti, Sergio
=0A=09
=0A=09=09Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-= compounds
=0A=09
=0A=09
=0A=09=09
=0A=09= =09=09
 =0ASent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com] =0ADear Al=
l =0AI am new in computational chemistry. I would like to run MP2 calculati=
on 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 atom=
s 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. =0A=0A%ch=
k=3Da.chk =0A#P MP2/genecp pseudo=3Dread  Counterpoise=3D2 scf=3Dtight Int=
=3Dgrid=3Dultrafine =0A=0A=0A0 1 0 1 0 1 =0A C                    4.5960000=
0    5.75300000    6.01400000 1 =0A H                    4.73300000    6.21=
900000    5.22200000 1 =0A C                    5.35100000    6.08500000   =
 7.12400000 1 =0A H                    5.94900000    6.79500000    7.066000=
00 1 =0A C                    4.35500000    4.41900000    8.31000000 1 =0A =
H                    4.27200000    3.90800000    9.08400000 1 =0A C        =
            3.54800000    4.12500000    7.22000000 1 =0A C                 =
   2.53100000    3.02400000    7.31200000 1 =0A C                    0.8750=
0000    1.85000000    5.88300000 1 =0A C                    0.24000000    1=
.83700000    4.64000000 1 =0A C                   -0.70200000    0.86700000=
    4.33000000 1 =0A H                   -1.09600000    0.85800000    3.488=
00000 1 =0A C                   -1.06000000   -0.08100000    5.25700000 1 =
=0A H                   -1.70500000   -0.71800000    5.05100000 1 =0A C    =
               -0.44800000   -0.08000000    6.50700000 1 =0A H             =
      -0.68900000   -0.72000000    7.13800000 1 =0A C                    0.=
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=0ASergio M= anzetti (M.Sc. Eng.)
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=0AFJORDF= ORSK
=0A6896 Fresvik
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=0ATel: +47 484&n= bsp;20 096
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---17048321-1436385682-1343539251=:84448-- From owner-chemistry@ccl.net Sun Jul 29 09:59:01 2012 From: "Alex Fraser alex_fraser1984_+_yahoo.com" To: CCL Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds Message-Id: <-47293-120729012234-5314-q/1HiNs5Wg21IDKrdsoXFA:+:server.ccl.net> X-Original-From: Alex Fraser Content-Type: multipart/alternative; boundary="-1713847137-1722103941-1343539343=:66671" Date: Sat, 28 Jul 2012 22:22:23 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Alex Fraser [alex_fraser1984[A]yahoo.com] ---1713847137-1722103941-1343539343=:66671 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Thanks for your help Kirk=0ABest=0A=0A=0A=0A_______________________________= _=0A From: Kirk Peterson kipeters * wsu.edu =0ATo:= "Fraser, Alex " =0ASent: Saturday, Jul= y 28, 2012 7:52 PM=0ASubject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds= =0A =0A=0AAlex,=0A=0Ayou've got multiple input problems, some involving ext= ra blank lines but in particular of course Gaussian doesn't know what aug-c= c-pVDZ-PP is (that's why you had to put it in the input yourself). =A0See t= he input below that seems to run correctly.=0A=0Abest,=0A=0A-Kirk=0A=0A=0A#= P MP2/genecp pseudo=3Dread =A0scf=3Dtight Int=3Dgrid=3Dultrafine counterpoi= se=3D2=0A=0Atest=0A=0A0 1=0A=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.5= 9600000 =A0 =A05.75300000 =A0 =A06.01400000 1=0A=A0H =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A04.73300000 =A0 =A06.21900000 =A0 =A05.22200000 1=0A=A0C = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05.35100000 =A0 =A06.08500000 =A0 =A0= 7.12400000 1=0A=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05.94900000 =A0 = =A06.79500000 =A0 =A07.06600000 1=0A=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A04.35500000 =A0 =A04.41900000 =A0 =A08.31000000 1=0A=A0H =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A04.27200000 =A0 =A03.90800000 =A0 =A09.08400000 1= =0A=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.54800000 =A0 =A04.12500000= =A0 =A07.22000000 1=0A=A0C 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=A0 =A0 1.953= 010E+01 =A0 =A0 =A0 =A0 =A0 5.893400E-02=0A=A0 =A0 =A0 1.108820E+01 =A0 =A0= =A0 =A0 =A0-2.309300E-01=0A=A0 =A0 =A0 2.715630E+00 =A0 =A0 =A0 =A0 =A0 6.= 648010E-01=0A=A0 =A0 =A0 1.204300E+00 =A0 =A0 =A0 =A0 =A0 4.506730E-01=0A= =A0 =A0 =A0 3.399450E-01 =A0 =A0 =A0 =A0 =A0 2.898000E-02=0AP =A0 5 =A0 1.0= 0=A0=0A=A0 =A0 =A0 1.953010E+01 =A0 =A0 =A0 =A0 =A0-1.883600E-02=0A=A0 =A0 = =A0 1.108820E+01 =A0 =A0 =A0 =A0 =A0 8.000600E-02=0A=A0 =A0 =A0 2.715630E+0= 0 =A0 =A0 =A0 =A0 =A0-3.066520E-01=0A=A0 =A0 =A0 1.204300E+00 =A0 =A0 =A0 = =A0 =A0-1.475940E-01=0A=A0 =A0 =A0 3.399450E-01 =A0 =A0 =A0 =A0 =A0 6.07506= 0E-01=0AP =A0 1 =A0 1.00=A0=0A=A0 =A0 =A0 1.108810E-01 =A0 =A0 =A0 =A0 =A0 = 1.0000000=0AP =A0 1 =A0 1.00=A0=0A=A0 =A0 =A0 3.380000E-02 =A0 =A0 =A0 =A0 = =A0 1.0000000=0AD =A0 5 =A0 1.00=A0=0A=A0 =A0 =A0 4.547650E+01 =A0 =A0 =A0 = =A0 =A0 4.266000E-03=0A=A0 =A0 =A0 1.319280E+01 =A0 =A0 =A0 =A0 =A0-1.36250= 0E-02=0A=A0 =A0 =A0 4.227410E+00 =A0 =A0 =A0 =A0 =A0 3.097560E-01=0A=A0 =A0= =A0 1.942800E+00 =A0 =A0 =A0 =A0 =A0 5.097720E-01=0A=A0 =A0 =A0 8.397710E-= 01 =A0 =A0 =A0 =A0 =A0 2.974610E-01=0AD =A0 1 =A0 1.00=A0=0A=A0 =A0 =A0 3.0= 00000E-01 =A0 =A0 =A0 =A0 =A0 1.0000000=0AD =A0 1 =A0 1.00=A0=0A=A0 =A0 =A0= 1.191000E-01 =A0 =A0 =A0 =A0 =A0 1.0000000=0A****=0A=0A=0AI =A0 =A0 0 =A0= =A0=0AI-ECP =A0 =A0 4 =A0 =A0 28=0Ag-ul potential=0A=A0 1=0A2 =A0 =A0 =A01.= 00000000 =A0 =A0 =A0 =A0 =A0 =A0 0.00000000=0As-ul potential=0A=A0 3=0A2 = =A0 =A0 40.03337600 =A0 =A0 =A0 =A0 =A0 =A049.98964900=0A2 =A0 =A0 17.30057= 600 =A0 =A0 =A0 =A0 =A0 281.00655600=0A2 =A0 =A0 =A08.85172000 =A0 =A0 =A0 = =A0 =A0 =A061.41673900=0Ap-ul potential=0A=A0 4=0A2 =A0 =A0 15.72014100 =A0= =A0 =A0 =A0 =A0 =A067.41623900=0A2 =A0 =A0 15.20822200 =A0 =A0 =A0 =A0 =A0= 134.80769600=0A2 =A0 =A0 =A08.29418600 =A0 =A0 =A0 =A0 =A0 =A014.56654800= =0A2 =A0 =A0 =A07.75394900 =A0 =A0 =A0 =A0 =A0 =A028.96842200=0Ad-ul potent= ial=0A=A0 4=0A2 =A0 =A0 13.81775100 =A0 =A0 =A0 =A0 =A0 =A035.53875600=0A2 = =A0 =A0 13.58780500 =A0 =A0 =A0 =A0 =A0 =A053.33975900=0A2 =A0 =A0 =A06.947= 63000 =A0 =A0 =A0 =A0 =A0 =A0 9.71646600=0A2 =A0 =A0 =A06.96009900 =A0 =A0 = =A0 =A0 =A0 =A014.97750000=0Af-ul potential=0A=A0 4=0A2 =A0 =A0 18.52295000= =A0 =A0 =A0 =A0 =A0 -20.17661800=0A2 =A0 =A0 18.25103500 =A0 =A0 =A0 =A0 = =A0 -26.08807700=0A2 =A0 =A0 =A07.55790100 =A0 =A0 =A0 =A0 =A0 =A0-0.220434= 00=0A2 =A0 =A0 =A07.59740400 =A0 =A0 =A0 =A0 =A0 =A0-0.22164600=0A=0A=0A=0A= =0A=0AOn Jul 28, 2012, at 12:20 AM, Alex Fraser alex_fraser1984[a]yahoo.com= wrote:=0A=0AThanks for your reply. I have to inform you that I have run si= milar calculation based on B3LYP/LANL2DZ and 6-311G(d,p)=A0 without any pro= blem. I have =0A>=0A>decided to change the method to MP2. so I have downloa= ded the aug-pvdz-pp from EMSL.the basis set has got 2 parts. the second par= t is related to the=0A>ECP calculation. the problem arises whenever I try t= o add ECP to jobfile. the error was =0A>=0A>WANTED AN INTEGER AS INPUT.=A0 = FOUND AN END-OF-LINE FOR INPUT. aug-cc-pVDZ=A0=A0 =0A>=0A>that changed to = =0A>=0A>Error termination in NtrErr: NtrErr Called > from FileIO. =0A>=0A>w= hen I leave an extra blank line after molecular specification.=0A>also, it = is appear the pseudopotential is not used for the Iodine.=0A>thanks in adva= nce=0A>=0A>=0A>=0A>=0A>=0A>=0A>________________________________=0A> From: S= ergio Manzetti sergio.manzetti]~[gmx.com =0A>To:= "Fraser, Alex " =0A>Sent: Friday, July 27, 2= 012 8:42 PM=0A>Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds=0A> =0A>= =0A>Alex, there shoud only be one pair of numbers before the atom line, as:= =0A>=0A>=0A>Not:=0A>=0A>0 1 0 1 0 1 C 4.59600000 5.7= 5300000 6.01400000 1 H 4.73300000 6.21900000 5= .22200000 1 C 5.35100000 6.08500000 7.12400000 1 = But: 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 =0A>Please send the end of= the Log file.=0A>=0A>=0A>Sergio=0A>=0A>=0A>=A0=0A>----- Original Message -= ----=0A>>From: Alex Fraser alex_fraser1984]-[yahoo.com=0A>>Sent: 07/27/12 0= 3:21 PM=0A>>To: Manzetti, Sergio =0A>>Subject: CCL: I 0 aug-cc-pVDZ-pp for = iodo-compounds=0A>>=0A>>Sent to CCL by: "Alex Fraser" [alex_fraser1984*yah= oo.com] =0ADear All =0AI am new in computational chemistry. I would like to= run MP2 calculation on some iodinated organic compounds. I went through li= terature and found aug-cc-pVDZ-PP basis set best for iodine, whereas for th= e rest of the atoms in organic compounds(aug-cc-pVDZ was applied). the foll= owing job file was created but it does not work. ANY HELP will be much appr= eciated. %chk=3Da.chk =0A#P MP2/genecp pseudo=3Dread Counterpoise=3D2 scf= =3Dtight Int=3Dgrid=3Dultrafine 0 1 0 1 0 1 C 4.596000= 00 5.75300000 6.01400000 1 H 4.73300000 6.2190= 0000 5.22200000 1 C 5.35100000 6.08500000 7.12= 400000 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 3.548= 00000 4.12500000 7.22000000 1 C 2.53100000 3.0= 2400000 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 0.51= 600000 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 -3.166000= 00 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 =20 2.70700000 2.83000000 0.69600000 2 C 1.98300000 = 2.61300000 -1.16800000 2 C 0.96600000 3.7140000= 0 -1.07500000 2 C -0.69000000 4.88800000 -2.50500= 000 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 -2.62500= 000 6.81900000 -3.13000000 2 H -3.27000000 7.456= 00000 -3.33700000 2 C -2.01300000 6.81800000 -1.8= 8100000 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 2.10= 000000 1.96300000 -2.34500000 2 N 3.68400000 1.= 32300000 -0.10400000 2 N 0.29000000 =20 3.93400000 -2.20900000 2 H 0.49000000 3.40700000 = -2.85900000 2 O 0.81300000 4.31400000 -0.0250000= 0 2 I -0.86600000 3.50200000 -5.25800000 2 O N C H= 0 =0Aaug-cc-pVDZ =0A**** =0AI 0 =0Aaug-cc-pVDZ-pp =0A**** =0AI 0 =0Aaug-cc= -pVDZ-pp =0A**** I 0 =0AS 6 1.00 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 =0AS 6 1= .00 2.449790E+03 1.750000E-04 3.598080E+02 1.0570= 00E-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 =0AS 1 1.00 3.162840E-01 1.0000000 = =0AS 1 1.00 1.217190E-01 1.0000000 =0AS 1 = 1.00 4.200000E-02 1.0000000 =0AP 5 1.00 1.953010E+01= 5.893400E-02 1.108820E+01 -2.309300E-01 2.715= 630E+00 6.648010E-01 1.204300E+00 4.506730E-01 = 3.399450E-01 2.898000E-02 =0AP 5 1.00 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 =0AP 1 1.00 1.108810E-01 = 1.0000000 =0AP 1 1.00 3.380000E-02 1.0000000 = =0AD 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 = -1.362500E-02 4.227410E+00 3.097560E-01 1.942800= E+00 5.097720E-01 8.397710E-01 2.974610E-01 = =0AD 1 1.00 3.000000E-01 1.0000000 =0AD 1 1.00 1= .191000E-01 1.0000000 =0A**** I 0 =0AI-ECP 4 = 28 =0Ag-ul potential 1 =0A2 1.00000000 0.00000000 = =0As-ul potential 3 =0A2 40.03337600 49.98964900 =0A2= 17.30057600 281.00655600 =0A2 8.85172000 = 61.41673900 =0Ap-ul potential 4 =0A2 15.72014100 6= 7.41623900 =0A2 15.20822200 134.80769600 =0A2 = 8.29418600 14.56654800 =0A2 7.75394900 2= 8.96842200 =0Ad-ul potential 4 =0A2 13.81775100 35.53= 875600 =0A2 13.58780500 53.33975900 =0A2 6.= 94763000 9.71646600 =0A2 6.96009900 14.97= 750000 =0Af-ul potential 4 =0A2 18.52295000 -20.176618= 00 =0A2 18.25103500 -26.08807700 =0A2 7.5579= 0100 -0.22043400 =0A2 7.59740400 -0.221646= 00 -=3D This is automatically added to each message by the mailing script = =3D- =0A>=A0=0A>=0A>=0A>Sergio=A0Manzetti=A0(M.Sc.=A0Eng.)=0A>Research=A0Sc= ientist=0A>FJORDFORSK=0A>6896=A0Fresvik=0A>Norway=0A>Tel:=A0+47=A0484=A020= =A0096=0A>www.fjordforsk.no =0A>=0A> ---1713847137-1722103941-1343539343=:66671 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Thanks for= your help Kirk
Best

=
From: Ki= rk Peterson kipeters * wsu.edu <owner-chemistry-#-ccl.net>
To: "Fraser, Alex " <al= ex_fraser1984-#-yahoo.com>
Sent= : Saturday, July 28, 2012 7:52 PM
Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compound= s

=0A
Alex,

you've= got multiple input problems, some involving extra blank lines but in parti= cular of course Gaussian doesn't know what aug-cc-pVDZ-PP is (that's why yo= u had to put it in the input yourself).  See the input below that seem= s to run correctly.

best,

-Kirk


#P MP2/genecp pseudo=3D= read  scf=3Dtight Int=3Dgrid=3Dultrafine counterpoise=3D2
test

0 1
 C   &nb= sp;                4.59600000  = ;  5.75300000    6.01400000 1
 H    = ;                4.73300000   =  6.21900000    5.22200000 1
 C     =                5.35100000    6.08500000    7.1240= 0000 1
 H               &= nbsp;    5.94900000    6.79500000    7.066000= 00 1
 C               &nb= sp;    4.35500000    4.41900000    8.31000000= 1
 H                = ;    4.27200000    3.90800000    9.08400000 1=
 C                 =    3.54800000    4.12500000    7.22000000 1
 C                 &n= bsp;  2.53100000    3.02400000    7.31200000 1
 C                 &nbs= p;  0.87500000    1.85000000    5.88300000 1
 C                = ;    0.24000000    1.83700000    4.64000000 1=
 C                 =   -0.70200000    0.86700000    4.33000000 1
<= div> H                   = -1.09600000    0.85800000    3.48800000 1
&nb= sp;C                   -1.0600= 0000   -0.08100000    5.25700000 1
 H   =                 -1.70500000   = -0.71800000    5.05100000 1
 C      = ;             -0.44800000   -0.08000000 =    6.50700000 1
 H         &nb= sp;         -0.68900000   -0.72000000    7.13800000 1
 C         &n= bsp;          0.51600000    0.86700000 &= nbsp;  6.82100000 1
 H         &nbs= p;          0.92700000    0.85000000 &nb= sp;  7.65600000 1
 N          =          3.66500000    4.77500000  = ;  6.04200000 1
 N           &= nbsp;        5.24900000    5.41500000   =  8.28400000 1
 N           &nb= sp;        1.85500000    2.80400000   &n= bsp;6.17800000 1
 H            = ;        2.05500000    3.33100000   &nbs= p;5.52900000 1
 O                    2.37800000    2.42400000  = ;  8.36200000 1
 I           &= nbsp;        0.69900000    3.23700000   =  3.13000000 1
 C           &nb= sp;        3.03100000    0.98500000   -2= .37400000 2
 H             &nb= sp;      3.16800000    0.51900000   -3.166000= 00 2
 C               &nb= sp;    3.78600000    0.65400000   -1.26300000 2
 H                 &nb= sp;  4.38400000   -0.05700000   -1.32200000 2
&nbs= p;C                    2.= 79000000    2.31900000   -0.07700000 2
 H                = ;    2.70700000    2.83000000    0.69600000 2=
 C                 =    1.98300000    2.61300000   -1.16800000 2
<= div> C                   =  0.96600000    3.71400000   -1.07500000 2
&nb= sp;C                   -0.6900= 0000    4.88800000   -2.50500000 2
 C   =                 -1.32500000   =  4.90100000   -3.74800000 2
 C      = ;             -2.26700000    5.8720= 0000   -4.05800000 2
 H         &nb= sp;         -2.66100000    5.88000000   -4.90000000 2
 C           =         -2.62500000    6.81900000   -3.1= 3000000 2
 H              = ;     -3.27000000    7.45600000   -3.33700000 2
 C                 &nb= sp; -2.01300000    6.81800000   -1.88100000 2
&nbs= p;H                   -2.25400= 000    7.45800000   -1.25000000 2
 C   &= nbsp;               -1.04900000   &= nbsp;5.87200000   -1.56700000 2
 H      =             -0.63800000    5.88800= 000   -0.73100000 2
 N         &nbs= p;          2.10000000    1.96300000   -2.34500000 2
 N     &nbs= p;              3.68400000    = 1.32300000   -0.10400000 2
 N       &nbs= p;            0.29000000    3.93400= 000   -2.20900000 2
 H         &nbs= p;          0.49000000    3.40700000 &nb= sp; -2.85900000 2
 O           &nbs= p;        0.81300000    4.31400000   -0.= 02500000 2
 I             &nbs= p;     -0.86600000    3.50200000   -5.25800000 2

O N C H 0
aug-cc-pVDZ
****  
I     0 
S   6  = 1.00 
      2.449790E+03           4.190000E-04
      3.= 598080E+02           2.240000E-03
 =     1.440580E+01           3.972230E-01=
      9.076320E+00         &n= bsp;-9.322490E-01
      2.088100E+00    =       9.371380E-01
      1.034980E= +00           3.920860E-01
S   6 &n= bsp; 1.00 
      2.449790E+03     &= nbsp;     1.750000E-04
      3.598080E+0= 2           1.057000E-03
    &= nbsp; 1.440580E+01           1.690000E-01
      9.076320E+00          -4.21= 7930E-01
      2.088100E+00           6.388640E-01
      1.034980E= +00           3.201150E-01
S   1 &n= bsp; 1.00 
      3.162840E-01     &= nbsp;     1.0000000
S   1   1.00 
<= div>      1.217190E-01           1.= 0000000
S   1   1.00 
    &nbs= p; 4.200000E-02           1.0000000
P &n= bsp; 5   1.00 
      1.953010E+01  =         5.893400E-02
      1.= 108820E+01          -2.309300E-01
 =     2.715630E+00           6.648010E-01=
      1.204300E+00         &n= bsp; 4.506730E-01
      3.399450E-01           2.898000E-02
P   5   1.00&= nbsp;
      1.953010E+01       &nbs= p;  -1.883600E-02
      1.108820E+01   &= nbsp;       8.000600E-02
      2.71= 5630E+00          -3.066520E-01
  &= nbsp;   1.204300E+00          -1.475940E-01
      3.399450E-01         &nbs= p; 6.075060E-01
P   1   1.00 
  &nb= sp;   1.108810E-01           1.0000000
<= div>P   1   1.00 
      3.380000E-0= 2           1.0000000
D   5   = 1.00 
      4.547650E+01      =     4.266000E-03
      1.319280E+01          -1.362500E-02
&nb= sp;     4.227410E+00           3.097560E= -01
      1.942800E+00        =   5.097720E-01
      8.397710E-01   &nb= sp;       2.974610E-01
D   1   1.00 = ;
      3.000000E-01         &= nbsp; 1.0000000
D   1   1.00 
  &nb= sp;   1.191000E-01           1.0000000
<= div>****

I     0   =
I-ECP     4     28
g-ul potential<= /div>
  1
2      1.00000000    =         0.00000000
s-ul potential
=   3
2     40.03337600            49.98964900
2     17.30057600 &nbs= p;         281.00655600
2      = ;8.85172000            61.41673900
= p-ul potential
  4
2     15.72014100 &nb= sp;          67.41623900
2    = 15.20822200           134.80769600
2 &n= bsp;    8.29418600            14.56= 654800
2      7.75394900       &nbs= p;    28.96842200
d-ul potential
  4
2     13.81775100            = ;35.53875600
2     13.58780500       &nb= sp;    53.33975900
2      6.94763000 &nb= sp;           9.71646600
2      6.96009900            14.977500= 00
f-ul potential
  4
2     18= .52295000           -20.17661800
2  = ;   18.25103500           -26.08807700
<= div>2      7.55790100           &nb= sp;-0.22043400
2      7.59740400     &nb= sp;      -0.22164600




On Jul 28, 2012, at 12:20 AM, Alex Fras= er alex_fraser1984[a]yahoo.com wrote:

=0A=0A =0A
Thanks for your reply. I have to inf= orm you that I have run similar calculation based on B3LYP/LANL2DZ and 6-31= 1G(d,p)  without any problem. I have
decid= ed to change the method to MP2. so I have downloaded the aug-pvdz-pp from E= MSL.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=0A 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

=0A
Alex, there shoud only be one pair of numbers before the atom line, a= s:
=0A
=0A
=0ANot:
=0A
 =0A0 1 0 1 0 1 =0A C                    =
4.59600000    5.75300000    6.01400000 1 =0A H                    4.7330000=
0    6.21900000    5.22200000 1 =0A C                    5.35100000    6.08=
500000    7.12400000 1 =0A=0A=0ABut: =0A=0A0 1  =0A C               =
     4.59600000    5.75300000    6.01400000 1 =0A H                    4.73=
300000    6.21900000    5.22200000 1 =0A C                    5.35100000   =
 6.08500000    7.12400000 1 =0A
=0A
=0APlease send the end of the= Log file.
=0A
=0A
=0ASergio
=0A
=0A
=0A=09 
=0A
=0A=09
=0A=09=09----- Original Message -----
=0A=09
=0A=09=09From: Alex Fraser alex_fraser1984]-[<= a rel=3D"nofollow" target=3D"_blank" href=3D"http://yahoo.com/">yahoo.com
=0A=09
=0A=09= =09Sen= t: 07/27/12 03:21 PM
=0A=09
=0A=09=09To: Manzetti, Sergio
=0A=09
=0A=09=09Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-= compounds
=0A=09
=0A=09
=0A=09=09
=0A=09= =09=09
 =0ASent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com] =0ADear Al=
l =0AI am new in computational chemistry. I would like to run MP2 calculati=
on 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 atom=
s 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. =0A=0A%ch=
k=3Da.chk =0A#P MP2/genecp pseudo=3Dread  Counterpoise=3D2 scf=3Dtight Int=
=3Dgrid=3Dultrafine =0A=0A=0A0 1 0 1 0 1 =0A C                    4.5960000=
0    5.75300000    6.01400000 1 =0A H                    4.73300000    6.21=
900000    5.22200000 1 =0A C                    5.35100000    6.08500000   =
 7.12400000 1 =0A H                    5.94900000    6.79500000    7.066000=
00 1 =0A C                    4.35500000    4.41900000    8.31000000 1 =0A =
H                    4.27200000    3.90800000    9.08400000 1 =0A C        =
            3.54800000    4.12500000    7.22000000 1 =0A C                 =
   2.53100000    3.02400000    7.31200000 1 =0A C                    0.8750=
0000    1.85000000    5.88300000 1 =0A C                    0.24000000    1=
.83700000    4.64000000 1 =0A C                   -0.70200000    0.86700000=
    4.33000000 1 =0A H                   -1.09600000    0.85800000    3.488=
00000 1 =0A C                   -1.06000000   -0.08100000    5.25700000 1 =
=0A H                   -1.70500000   -0.71800000    5.05100000 1 =0A C    =
               -0.44800000   -0.08000000    6.50700000 1 =0A H             =
      -0.68900000   -0.72000000    7.13800000 1 =0A C                    0.=
51600000    0.86700000    6.82100000 1 =0A H                    0.92700000 =
   0.85000000    7.65600000 1 =0A N                    3.66500000    4.7750=
0000    6.04200000 1 =0A N                    5.24900000    5.41500000    8=
.28400000 1 =0A N                    1.85500000    2.80400000    6.17800000=
 1 =0A H                    2.05500000    3.33100000    5.52900000 1 =0A O =
                   2.37800000    2.42400000    8.36200000 1 =0A I          =
          0.69900000    3.23700000    3.13000000 1 =0A C                   =
 3.03100000    0.98500000   -2.37400000 2  =0A H                    3.16800=
000    0.51900000   -3.16600000 2 =0A C                    3.78600000    0.=
65400000   -1.26300000 2 =0A H                    4.38400000   -0.05700000 =
  -1.32200000 2 =0A C                    2.79000000    2.31900000   -0.0770=
0000 2 =0A H                    2.70700000    2.83000000    0.69600000 2 =
=0A C                    1.98300000    2.61300000   -1.16800000 2 =0A C    =
                0.96600000    3.71400000   -1.07500000 2 =0A C             =
      -0.69000000    4.88800000   -2.50500000 2 =0A C                   -1.=
32500000    4.90100000   -3.74800000 2  =0A C                   -2.26700000=
    5.87200000   -4.05800000 2 =0A H                   -2.66100000    5.880=
00000   -4.90000000 2 =0A C                   -2.62500000    6.81900000   -=
3.13000000 2 =0A H                   -3.27000000    7.45600000   -3.3370000=
0 2 =0A C                   -2.01300000    6.81800000   -1.88100000 2 =0A H=
                   -2.25400000    7.45800000   -1.25000000 2 =0A C         =
          -1.04900000    5.87200000   -1.56700000 2 =0A H                  =
 -0.63800000    5.88800000   -0.73100000 2 =0A N                    2.10000=
000    1.96300000   -2.34500000 2 =0A N                    3.68400000    1.=
32300000   -0.10400000 2 =0A N                    0.29000000    3.93400000 =
  -2.20900000 2 =0A H                    0.49000000    3.40700000   -2.8590=
0000 2 =0A O                    0.81300000    4.31400000   -0.02500000 2 =
=0A I                   -0.86600000    3.50200000   -5.25800000 2 =0A=0AO N=
 C H 0 =0Aaug-cc-pVDZ =0A**** =0AI 0 =0Aaug-cc-pVDZ-pp =0A**** =0AI 0 =0Aau=
g-cc-pVDZ-pp =0A**** =0A=0A=0AI     0 =0AS   6   1.00 =0A      2.449790E+03=
           4.190000E-04     =0A      3.598080E+02           2.240000E-03   =
  =0A      1.440580E+01           3.972230E-01     =0A      9.076320E+00   =
       -9.322490E-01     =0A      2.088100E+00           9.371380E-01     =
=0A      1.034980E+00           3.920860E-01     =0AS   6   1.00 =0A      2=
.449790E+03           1.750000E-04     =0A      3.598080E+02           1.05=
7000E-03     =0A      1.440580E+01           1.690000E-01     =0A      9.07=
6320E+00          -4.217930E-01     =0A      2.088100E+00           6.38864=
0E-01     =0A      1.034980E+00           3.201150E-01     =0AS   1   1.00 =
=0A      3.162840E-01           1.0000000        =0AS   1   1.00 =0A      1=
.217190E-01           1.0000000        =0AS   1   1.00 =0A      4.200000E-0=
2           1.0000000        =0AP   5   1.00 =0A      1.953010E+01         =
  5.893400E-02     =0A      1.108820E+01          -2.309300E-01     =0A    =
  2.715630E+00           6.648010E-01     =0A      1.204300E+00           4=
.506730E-01     =0A      3.399450E-01           2.898000E-02     =0AP   5  =
 1.00 =0A      1.953010E+01          -1.883600E-02     =0A      1.108820E+0=
1           8.000600E-02     =0A      2.715630E+00          -3.066520E-01  =
   =0A      1.204300E+00          -1.475940E-01     =0A      3.399450E-01  =
         6.075060E-01     =0AP   1   1.00 =0A      1.108810E-01           1=
.0000000        =0AP   1   1.00 =0A      3.380000E-02           1.0000000  =
      =0AD   5   1.00 =0A      4.547650E+01           4.266000E-03     =0A =
     1.319280E+01          -1.362500E-02     =0A      4.227410E+00         =
  3.097560E-01     =0A      1.942800E+00           5.097720E-01     =0A    =
  8.397710E-01           2.974610E-01     =0AD   1   1.00 =0A      3.000000=
E-01           1.0000000        =0AD   1   1.00 =0A      1.191000E-01      =
     1.0000000        =0A**** =0A=0A=0AI     0 =0AI-ECP     4     28 =0Ag-u=
l potential =0A  1 =0A2      1.00000000             0.00000000       =0As-u=
l potential =0A  3 =0A2     40.03337600            49.98964900       =0A2  =
   17.30057600           281.00655600       =0A2      8.85172000           =
 61.41673900       =0Ap-ul potential =0A  4 =0A2     15.72014100           =
 67.41623900       =0A2     15.20822200           134.80769600       =0A2  =
    8.29418600            14.56654800       =0A2      7.75394900           =
 28.96842200       =0Ad-ul potential =0A  4 =0A2     13.81775100           =
 35.53875600       =0A2     13.58780500            53.33975900       =0A2  =
    6.94763000             9.71646600       =0A2      6.96009900           =
 14.97750000       =0Af-ul potential =0A  4 =0A2     18.52295000           =
-20.17661800       =0A2     18.25103500           -26.08807700       =0A2  =
    7.55790100            -0.22043400       =0A2      7.59740400           =
 -0.22164600 =0A=0A=0A=0A-=3D This is automatically added to each message b=
y the mailing script =3D-        =0A=0A=0A=0A=0A
=0A=09=09
=0A= =09
=0A
=0A
=0A= =09 
=0A
=0A
=0A
=0ASergio = Manzetti (M.Sc. Eng.)
=0AResearch Scientist
=0AFJORD= FORSK
=0A6896 Fresvik
=0ANorway
=0ATel: +47 484&= nbsp;20 096
=0Awww.fjordforsk.no=0A<= /div>




=
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