From owner-chemistry@ccl.net Sat Jul 28 00:01:00 2012
From: "Sergio Manzetti sergio.manzetti]~[gmx.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds
Message-Id: <-47285-120727123500-21297-Y8WHN/81gFPd8rEtlt5FkA-*-server.ccl.net>
X-Original-From: "Sergio Manzetti" <sergio.manzetti!^!gmx.com>
Content-Type: multipart/alternative;
 boundary="========GMXBoundary63711343405530674195"
Date: Fri, 27 Jul 2012 18:12:10 +0200
MIME-Version: 1.0


Sent to CCL by: "Sergio Manzetti" [sergio.manzetti[a]gmx.com]
--========GMXBoundary63711343405530674195
Content-Type: text/plain; charset="utf-8"
Content-Transfer-Encoding: 8bit

Alex, there shoud only be one pair of numbers before the atom line, as:


 Not:
 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 7.12400000 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 
 Please send the end of the Log file.


 Sergio

----- 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

 Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com] Dear All 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. %chk=a.chk #P MP2/genecp pseudo=read Counterpoise=2 scf=tight Int=grid=ultrafine 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 7.12400000 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 **** I 0 aug-cc-pVDZ-pp **** I 0 aug-cc-pVDZ-pp **** 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 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 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 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 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 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 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 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 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 **** I 0 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 -0.22164600http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtSergio Manzetti (M.Sc. Eng.)
 Research Scientist
 FJORDFORSK
 6896 Fresvik
 Norway
 Tel: +47 484 20 096
 www.fjordforsk.no

--========GMXBoundary63711343405530674195
Content-Type: text/html; charset="utf-8"
Content-Transfer-Encoding: quoted-printable

<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Alex, th=
ere shoud only be one pair of numbers before the atom line, as:<br />=20
<br />=20
<br />=20
Not:<br />=20
<pre style=3D"white-space: pre-wrap; word-wrap: break-word; font-size:11;pr=
e">=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

<strong>0 1 </strong>=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
</pre>=20
<br />=20
Please send the end of the Log file.<br />=20
<br />=20
<br />=20
Sergio<br />=20
<br />=20
<p style=3D"margin:0px; padding:0px;" >=20
	=C2=A0</p>=20
<blockquote style=3D"border-left: 1px solid #CCC; padding-left: 5px; margin=
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type=
=3D"cite">=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">----- =
Original Message -----</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">From: =
Alex Fraser alex_fraser1984]-[yahoo.com</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Sent: =
07/27/12 03:21 PM</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">To: Ma=
nzetti, Sergio </span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Subjec=
t: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds</span></span></p>=20
	<br />=20
	<div>=20
		<div>=20
			<pre style=3D"white-space: pre-wrap; word-wrap: break-word; font-size:11=
;pre">=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 crea=
ted 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=3Dultr=
afine=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=20=20=20=20=20=20=20

Subscribe/Unsubscribe:=20=20=20

Job: http://www.ccl.net/jobs=20=20=20=20=20=20
</pre>=20
		</div>=20
	</div>=20
</blockquote>=20
<p style=3D"margin:0px; padding:0px;" >=20
	=C2=A0</p>=20
<br />=20
<br />=20
<br />=20
<span id=3D"editor_signature"><span style=3D"font-family:Verdana; font-size=
:12px">Sergio&nbsp;Manzetti&nbsp;(M.Sc.&nbsp;Eng.)<br />=20
Research&nbsp;Scientist<br />=20
FJORDFORSK<br />=20
6896&nbsp;Fresvik<br />=20
Norway<br />=20
Tel:&nbsp;+47&nbsp;484&nbsp;20&nbsp;096<br />=20
www.fjordforsk.no</span></span></span></span>

--========GMXBoundary63711343405530674195--


From owner-chemistry@ccl.net Sat Jul 28 00:36:00 2012
From: "Amo-Kwao Godwin amokwao]~[unm.edu" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian CI calculation output
Message-Id: <-47286-120727182706-0001-WNCLPIHKOiNG2tSG9pndcQ- -server.ccl.net>
X-Original-From: Amo-Kwao Godwin <amokwao=unm.edu>
Date: Fri, 27 Jul 2012 17:28:21 -0600
MIME-Version: 1.0


Sent to CCL by: Amo-Kwao Godwin [amokwao+*+unm.edu]
Thank you very much Javier
I am a beginner in quantum chemistry so the manual at the site does not explain much. As I said in the original post I need to compare the transition energies that  I get to the polished in the NIST database. I have attached a copy of the table highlighting the part I am interested in comparing. What confuses me is that the total energy of the transition states printed in the Gaussian output is the same irrespective of whether I specify singlets or triplets. 

Since I am interested in matching the energies with the Term symbols according to the NIST, when I run a CI calculation and the output is as :

    Excited state symmetry could not be determined.
     Excited State   6:  3.015-?Sym    8.6535 eV  143.28 nm  f=0.0061  <S**2>=2.022
          3A ->  6A       -0.31263
          4A ->  6A        0.68691
          2B ->  4B       -0.50949
          2B ->  8B        0.12261
          2B ->  9B       -0.36481
     This state for optimization and/or second-order correction.
     Total Energy, E(CIS) =  -37.3715595250    

,
I expect that the energy will correspond to the excited state the I requested but that is not the case. I find that the total energy E(CIS) is the same for all transition states. 

So is it possible at all to do a Gaussian calculation and call for the energy of a specific energy level.

Thank you.
Godwin

[From Administrator: Original Attachment at: http://www.ccl.net/NIST_CARBON.pdf
=====================================
On Fri, Jul 27, 2012 at 2:17 AM, Javier Cerezo jcb1::um.es <owner-chemistry#%#ccl.net> wrote:


    Sent to CCL by: Javier Cerezo [jcb1]-[um.es]
    Hi

    One good starting point to understand this is the Gaussian online manual. Take a look to either the page for CIS or TD keywords, you'll find a description for such output.

    Anyway, about your request, these lines refer to the coefficients associated to the singly excited determinants of the CIS expansion (note that only coefficients with absolute values greater than 0.1 are shown). So:

          3A ->  5A        0.87790: Coefficient for the Slater determinant where MO 3 is replaced by MO 5
          3A ->  9A       -0.43212: Coefficient for the Slater determinant where MO 3 is replaced by MO 9
          3A -> 12A       -0.15673: Coefficient for the Slater determinant where MO 3 is replaced by MO 12
          4A ->  5A        0.11337: Coefficient for the Slater determinant where MO 4 is replaced by MO 5

    These coefficients might be interpreted as the commonly simplified picture where an spectroscopic band is related to a transition between 2 molecular orbitals (occupied->empty) if you have one greater than the rest. To have a deeper sight on how to interpret transitions I strongly recommend you the review:

       Dreuw, A. and Head-Gordon, M. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Chem. Rev., 2005, 105, 4009-4037

    Javier


    El 26/07/12 01:55, Godwin Amo-Kwao amokwao[#]unm.edu escribió:

        Sent to CCL by: "Godwin  Amo-Kwao" [amokwao++unm.edu]
        Hi,

        I am trying to get excited states energies for single atoms. I would like to
        compare the transition energies to the NIST database. I use this as my route
        section.
        *************************************************************************
        #P opt cis=(singlets,nstates=1)/6-311++g(d,p) density=current pop=full
        *************************************************************************


        I am getting part of the output in this form


        *********************************************************************
          Excitation energies and oscillator strengths:

          Excited state symmetry could not be determined.
          Excited State   1:   ?Spin  -?Sym    0.1837 eV 6747.61 nm  f=0.0000
               3A ->  5A        0.87790
               3A ->  9A       -0.43212
               3A -> 12A       -0.15673
               4A ->  5A        0.11337
          This state for optimization and/or second-order correction.
          Total Energy, E(CIS) =  -37.6828173939
        ***********************************************************************

        Could anyone explain to me what the excited state transition 3A->5A etc mean?
        I have checked google and Foresman but still cannot decode this. Any pointers
        will be appreciated.

        Thank you.>


    -- 
    Javier CEREZO BASTIDA
    PhD Student
    Physical Chemistry
    Universidad de Murcia
    Murcia (Spain)
    Tel: (+34)868887434


From owner-chemistry@ccl.net Sat Jul 28 09:23:00 2012
From: "Alex Fraser alex_fraser1984[a]yahoo.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds
Message-Id: <-47287-120728032053-28550-gPN+PcRf7mEbI7avWU6jUQ _ server.ccl.net>
X-Original-From: Alex Fraser <alex_fraser1984/./yahoo.com>
Content-Type: multipart/alternative; boundary="1244770810-1684507557-1343460046=:67420"
Date: Sat, 28 Jul 2012 00:20:46 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Alex Fraser [alex_fraser1984~~yahoo.com]
--1244770810-1684507557-1343460046=:67420
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Thanks for your reply. I have to inform you that I have run similar calcula=
tion based on B3LYP/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-pvd=
z-pp from EMSL.the basis set has got 2 parts. the second part is related to=
 the=0AECP calculation. the problem arises whenever I try to add ECP to job=
file. the error was =0A=0AWANTED AN INTEGER AS INPUT.=A0 FOUND AN END-OF-LI=
NE FOR INPUT. aug-cc-pVDZ=A0=A0 =0A=0Athat changed to =0A=0AError terminati=
on in NtrErr: NtrErr Called from FileIO. =0A=0Awhen I leave an extra blank =
line after molecular specification.=0Aalso, it is appear the pseudopotentia=
l is not used for the Iodine.=0Athanks in advance=0A=0A=0A=0A=0A___________=
_____________________=0A From: Sergio Manzetti sergio.manzetti]~[gmx.com <o=
wner-chemistry:ccl.net>=0ATo: "Fraser, Alex " <alex_fraser1984:yaho=
o.com> =0ASent: Friday, July 27, 2012 8:42 PM=0ASubject: CCL: I 0 aug-cc-pV=
DZ-pp for iodo-compounds=0A =0A=0AAlex, there shoud only be one pair of num=
bers before the atom line, as:=0A=0A=0ANot:=0A=0A0 1 0 1 0 1  C            =
        4.59600000    5.75300000    6.01400000 1  H                    4.73=
300000    6.21900000    5.22200000 1  C                    5.35100000    6.=
08500000    7.12400000 1  But: 0 1  C                    4.59600000    5.75=
300000    6.01400000 1  H                    4.73300000    6.21900000    5.=
22200000 1  C                    5.35100000    6.08500000    7.12400000 1 =
=0APlease send the 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 03:21 PM=0A>To: Manzetti, Sergio =0A>Subject: CCL: I 0 aug-c=
c-pVDZ-pp for iodo-compounds=0A>=0A>Sent to CCL by: "Alex  Fraser" [alex_fr=
aser1984*yahoo.com] =0ADear All =0AI am new in computational chemistry. I w=
ould like to run MP2 calculation on some iodinated organic compounds. I wen=
t through literature and found aug-cc-pVDZ-PP basis set best for iodine, wh=
ereas for the rest of the atoms in organic compounds(aug-cc-pVDZ was applie=
d). the following job file was created but it does not work. ANY HELP will =
be much appreciated.  %chk=3Da.chk =0A#P MP2/genecp pseudo=3Dread  Counterp=
oise=3D2 scf=3Dtight Int=3Dgrid=3Dultrafine  0 1 0 1 0 1  C                =
    4.59600000    5.75300000    6.01400000 1  H                    4.733000=
00    6.21900000    5.22200000 1  C                    5.35100000    6.0850=
0000    7.12400000 1  H                    5.94900000    6.79500000    7.06=
600000 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                    2.531=
00000    3.02400000    7.31200000 1  C                    0.87500000    1.8=
5000000    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=0ASergio=A0Manzetti=A0(M.Sc.=A0Eng.)=0AResearch=A0Scientist=0AFJORDF=
ORSK=0A6896=A0Fresvik=0ANorway=0ATel:=A0+47=A0484=A020=A0096=0Awww.fjordfor=
sk.no 
--1244770810-1684507557-1343460046=:67420
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:ti=
mes new roman, new york, times, serif;font-size:12pt"><div><span>Thanks for=
 your reply. I have to inform you that I have run similar calculation based=
 on B3LYP/LANL2DZ and 6-311G(d,p)&nbsp; without any problem. I have <br></s=
pan></div><div><span>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</span></div><div><span>ECP calculation. the problem ari=
ses whenever I try to add ECP to jobfile. the error was <br></span></div><d=
iv><span>WANTED AN INTEGER AS INPUT.&nbsp; FOUND AN END-OF-LINE FOR INPUT. =
aug-cc-pVDZ&nbsp;&nbsp; <br></span></div><div><span>that changed to <br></s=
pan></div><div><span>Error termination in NtrErr: NtrErr Called from FileIO=
. <br></span></div><div><span>when I leave an extra blank line after molecu=
lar specification.</span></div><div><span>also, it is appear the
 pseudopotential is not used for the Iodine.</span></div><div><span>thanks =
in advance<br></span></div><div><span><br></span></div><div><br></div>  <di=
v style=3D"font-family: times new roman, new york, times, serif; font-size:=
 12pt;"> <div style=3D"font-family: times new roman, new york, times, serif=
; font-size: 12pt;"> <div dir=3D"ltr"> <font face=3D"Arial" size=3D"2"> <hr=
 size=3D"1">  <b><span style=3D"font-weight:bold;">From:</span></b> Sergio =
Manzetti sergio.manzetti]~[gmx.com &lt;owner-chemistry:ccl.net&gt;<br> <b><=
span style=3D"font-weight: bold;">To:</span></b> "Fraser, Alex " &l=
t;alex_fraser1984:yahoo.com&gt; <br> <b><span style=3D"font-weight: bold;">=
Sent:</span></b> Friday, July 27, 2012 8:42 PM<br> <b><span style=3D"font-w=
eight: bold;">Subject:</span></b> CCL: I 0 aug-cc-pVDZ-pp for iodo-compound=
s<br> </font> </div> <br>=0A<meta http-equiv=3D"x-dns-prefetch-control" con=
tent=3D"off"><div id=3D"yiv1348889785"><span style=3D"font-family:Verdana;"=
><span style=3D"font-size:12px;">Alex, there shoud only be one pair of numb=
ers before the atom line, as:<br> =0A<br> =0A<br> =0ANot:<br> =0A<pre style=
=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;"> =0A0 1 0 1 0 =
1 =0A C                    4.59600000    5.75300000    6.01400000 1 =0A H  =
                  4.73300000    6.21900000    5.22200000 1 =0A C           =
         5.35100000    6.08500000    7.12400000 1 =0A=0A=0ABut: =0A=0A<b>0 =
1 </b> =0A C                    4.59600000    5.75300000    6.01400000 1 =
=0A H                    4.73300000    6.21900000    5.22200000 1 =0A C    =
                5.35100000    6.08500000    7.12400000 1 =0A</pre> =0A<br> =
=0APlease send the end of the Log file.<br> =0A<br> =0A<br> =0ASergio<br> =
=0A<br> =0A<div style=3D"margin:0px;padding:0px;"> =0A=09&nbsp;</div> =0A<b=
lockquote style=3D"border-left:1px solid #CCC;padding-left:5px;margin-left:=
5px;margin-bottom:0px;margin-top:0px;margin-right:0px;" type=3D"cite"> =0A=
=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09<span style=3D"font-fam=
ily:Verdana;"><span style=3D"font-size:12px;">----- Original Message -----<=
/span></span></div> =0A=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09=
<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">From: =
Alex Fraser alex_fraser1984]-[<a target=3D"_blank" href=3D"http://yahoo.com=
/">yahoo.com</a></span></span></div> =0A=09<div style=3D"margin:0px;padding=
:0px;"> =0A=09=09<span style=3D"font-family:Verdana;"><span style=3D"font-s=
ize:12px;">Sent: 07/27/12 03:21 PM</span></span></div> =0A=09<div style=3D"=
margin:0px;padding:0px;"> =0A=09=09<span style=3D"font-family:Verdana;"><sp=
an style=3D"font-size:12px;">To: Manzetti, Sergio </span></span></div> =0A=
=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09<span style=3D"font-fam=
ily:Verdana;"><span style=3D"font-size:12px;">Subject: CCL: I 0 aug-cc-pVDZ=
-pp for iodo-compounds</span></span></div> =0A=09<br> =0A=09<div> =0A=09=09=
<div> =0A=09=09=09<pre style=3D"white-space:pre-wrap;word-wrap:break-word;f=
ont-size:11;"> =0ASent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com=
] =0ADear All =0AI am new in computational chemistry. I would like to run M=
P2 calculation on some iodinated organic compounds. I went through literatu=
re 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 appreciate=
d. =0A=0A%chk=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                 =
   4.59600000    5.75300000    6.01400000 1 =0A H                    4.7330=
0000    6.21900000    5.22200000 1 =0A C                    5.35100000    6=
.08500000    7.12400000 1 =0A H                    5.94900000    6.79500000=
    7.06600000 1 =0A C                    4.35500000    4.41900000    8.310=
00000 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             =
       0.87500000    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    0.8580=
0000    3.48800000 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                    3.665000=
00    4.77500000    6.04200000 1 =0A N                    5.24900000    5.4=
1500000    8.28400000 1 =0A N                    1.85500000    2.80400000  =
  6.17800000 1 =0A H                    2.05500000    3.33100000    5.52900=
000 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               =
     3.16800000    0.51900000   -3.16600000 2 =0A C                    3.78=
600000    0.65400000   -1.26300000 2 =0A H                    4.38400000   =
-0.05700000   -1.32200000 2 =0A C                    2.79000000    2.319000=
00   -0.07700000 2 =0A H                    2.70700000    2.83000000    0.6=
9600000 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                   -2.6610000=
0    5.88000000   -4.90000000 2 =0A C                   -2.62500000    6.81=
900000   -3.13000000 2 =0A H                   -3.27000000    7.45600000   =
-3.33700000 2 =0A C                   -2.01300000    6.81800000   -1.881000=
00 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                 =
   2.10000000    1.96300000   -2.34500000 2 =0A N                    3.6840=
0000    1.32300000   -0.10400000 2 =0A N                    0.29000000    3=
.93400000   -2.20900000 2 =0A H                    0.49000000    3.40700000=
   -2.85900000 2 =0A O                    0.81300000    4.31400000   -0.025=
00000 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**** =0A=
I 0 =0Aaug-cc-pVDZ-pp =0A**** =0A=0A=0AI     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 =0A=0A=0A=0A-=3D This is automatically added to each=
 message by the mailing script =3D-        =0A=0A=
=0A=0A=0A</pre> =0A=09=09</div> =0A=09</d=
iv> =0A</blockquote> =0A<div style=3D"margin:0px;padding:0px;"> =0A=09&nbsp=
;</div> =0A<br> =0A<br> =0A<br> =0A<span id=3D"yiv1348889785editor_signatur=
e"><span style=3D"font-family:Verdana;font-size:12px;">Sergio&nbsp;Manzetti=
&nbsp;(M.Sc.&nbsp;Eng.)<br> =0AResearch&nbsp;Scientist<br> =0AFJORDFORSK<br=
> =0A6896&nbsp;Fresvik<br> =0ANorway<br> =0ATel:&nbsp;+47&nbsp;484&nbsp;20&=
nbsp;096<br> =0Awww.fjordforsk.no</span></span></span></span>=0A</div><meta=
 http-equiv=3D"x-dns-prefetch-control" content=3D"on"><br><br> </div> </div=
>  </div></body></html>
--1244770810-1684507557-1343460046=:67420--


From owner-chemistry@ccl.net Sat Jul 28 16:07:01 2012
From: "Alex Fraser alex_fraser1984(0)yahoo.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: ADF calcualtion
Message-Id: <-47288-120728154023-18860-wJwNshkEyLZO6wNfOip0ug * server.ccl.net>
X-Original-From: "Alex   Fraser" <alex_fraser1984\a/yahoo.com>
Date: Sat, 28 Jul 2012 15:40:20 -0400


Sent to CCL by: "Alex   Fraser" [alex_fraser1984[-]yahoo.com]
Dear All
I have tried to run fragment analysis in ADF. but when I define the fragments
in "Region" and want to save the adf input file.an error "Fragment analysis requires a job name (full name, including path)" arises. I don't know where could I change the jobname.
Thanks in advance


From owner-chemistry@ccl.net Sat Jul 28 18:21:00 2012
From: "cina foroutan canyslopus*|*yahoo.co.uk" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds
Message-Id: <-47289-120728101806-24857-6l+TFZvPKi2BSfDnip6BaQ : server.ccl.net>
X-Original-From: cina foroutan <canyslopus-*-yahoo.co.uk>
Content-Type: multipart/alternative; boundary="1386533404-265958393-1343485078=:79340"
Date: Sat, 28 Jul 2012 15:17:58 +0100 (BST)
MIME-Version: 1.0


Sent to CCL by: cina foroutan [canyslopus _ yahoo.co.uk]
--1386533404-265958393-1343485078=:79340
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Hi Alex,=0A=0AI saw you input file. As you know the charge and multiplicity=
 for your system is well defined. Three groups of charge/mult is OK for cou=
nterpoise calculations.=0AAbout your problem with ECP I have to mention sev=
eral 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 set is not =
defined in Gaussian library you cannot use it's name in an input file so=0A=
I 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 other 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           2.24=
0000E-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           1.750000=
E-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     =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           1.00000=
00        =0AP   5   1.00  1.953010E+01           5.893400E-02      1.10882=
0E+01          -2.309300E-01      2.715630E+00           6.648010E-01      =
1.204300E+00           4.506730E-01      3.399450E-01           2.898000E-0=
2     =0AP   5   1.00  1.953010E+01          -1.883600E-02      1.108820E+0=
1           8.000600E-02      2.715630E+00          -3.066520E-01      1.20=
4300E+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      1.942800E+00           5.097720E-01      8.3=
97710E-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      1.00=
000000             0.00000000       =0As-ul potential  3 =0A2     40.033376=
00            49.98964900       =0A2     17.30057600           281.00655600=
       =0A2      8.85172000            61.41673900       =0Ap-ul potential =
 4 =0A2     15.72014100            67.41623900       =0A2     15.20822200  =
         134.80769600       =0A2      8.29418600            14.56654800    =
   =0A2      7.75394900            28.96842200       =0Ad-ul potential  4 =
=0A2     13.81775100            35.53875600       =0A2     13.58780500     =
       53.33975900       =0A2      6.94763000             9.71646600       =
=0A2      6.96009900            14.97750000       =0Af-ul potential  4 =0A2=
     18.52295000           -20.17661800       =0A2     18.25103500         =
  -26.08807700       =0A2      7.55790100            -0.22043400       =0A2=
      7.59740400            -0.22164600 =0A=0AThere is no blank line betwee=
n predefined basis sets and the new one! =0Aafter basis set you must add EC=
P 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=0ACina Foroutan-N=
ejad, Ph.D.=0Ahttp://independent.academia.edu/CinaForoutanNejad=0A=A0=0A=0A=
=0A________________________________=0A From: Alex Fraser alex_fraser1984[a]=
yahoo.com <owner-chemistry::ccl.net>=0ATo: "Foroutan-Nejad, Cina " <=
canyslopus::yahoo.co.uk> =0ASent: Saturday, 28 July 2012, 11:20=0ASubject: C=
CL: 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 B3LYP/LANL=
2DZ 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.the basis=
 set has got 2 parts. the second part is related to the=0AECP calculation. =
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. aug-cc-pV=
DZ=A0=A0 =0A=0Athat changed to =0A=0AError termination in NtrErr: NtrErr Ca=
lled from FileIO. =0A=0Awhen I leave an extra blank line after molecular sp=
ecification.=0Aalso, it is appear the pseudopotential is not used for the I=
odine.=0Athanks in advance=0A=0A=0A=0A=0A________________________________=
=0A From: Sergio Manzetti sergio.manzetti]~[gmx.com <owner-chemistry{=3D}cc=
l.net>=0ATo: "Fraser, Alex " <alex_fraser1984{=3D}yahoo.com> =0ASent: Frida=
y, July 27, 2012 8:42 PM=0ASubject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compou=
nds=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                    4.59600000   =
 5.75300000    6.01400000 1  H                    4.73300000    6.21900000 =
   5.22200000 1  C                    5.35100000    6.08500000    7.1240000=
0 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 =0APlease send the 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 03:21 P=
M=0A>To: Manzetti, Sergio =0A>Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-com=
pounds=0A>=0A>Sent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com] =
=0ADear All =0AI 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 o=
f the atoms in organic compounds(aug-cc-pVDZ was applied). the following jo=
b file was created but it does not work. ANY HELP will be much appreciated.=
  %chk=3Da.chk =0A#P MP2/genecp pseudo=3Dread  Counterpoise=3D2 scf=3Dtight=
 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    7.12400000 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    5.8830000=
0 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   -0.718000=
00    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 
--1386533404-265958393-1343485078=:79340
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:bo=
okman old style, new york, times, serif;font-size:12pt"><div><span>Hi Alex,=
</span></div><div><br><span></span></div><div><span>I saw you input file. A=
s you know the charge and multiplicity for your system is well defined. Thr=
ee groups of charge/mult is OK for counterpoise calculations.</span></div><=
div><span>About your problem with ECP I have to mention several points.</sp=
an></div><div><span>1- In your input file pseudo=3Dread is redundant. GENEC=
P is enough when you are using an extra basis set.</span></div><div><span>2=
- When a basis set is not defined in Gaussian library you cannot use it's n=
ame in an input file so</span></div><div><span class=3D"yui_3_2_0_25_134348=
501016991" style=3D"font-family:Verdana;"><span style=3D"font-size:12px;"><=
pre style=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;">I 0 =
=0Aaug-cc-pVDZ-pp =0A**** </pre></span></span></div><div>is meaningless in =
the input file.</div><div><br></div><div>You should copy basis set from EMS=
L below the basis sets below the other basis sets like this:</div><div><br>=
</div><div>O,N,C,H,etc 0</div><div>basis set</div><div>****</div><div><span=
 class=3D"yui_3_2_0_25_134348501016991" style=3D"font-family:Verdana;"><spa=
n style=3D"font-size:12px;"><pre style=3D"white-space:pre-wrap;word-wrap:br=
eak-word;font-size:11;">I     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      2.449790=
E+03           1.750000E-04     =0A      3.598080E+02           1.057000E-0=
3     =0A      1.440580E+01           1.690000E-01     =0A      9.076320E+0=
0          -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      1.217190=
E-01           1.0000000        =0AS   1   1.00 =0A      4.200000E-02      =
     1.0000000        =0AP   5   1.00 =0A      1.953010E+01           5.893=
400E-02     =0A      1.108820E+01          -2.309300E-01     =0A      2.715=
630E+00           6.648010E-01     =0A      1.204300E+00           4.506730=
E-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          -3.066520E-01     =0A=
      1.204300E+00          -1.475940E-01     =0A      3.399450E-01        =
   6.075060E-01     =0AP   1   1.00 =0A      1.108810E-01           1.00000=
00        =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           3.09=
7560E-01     =0A      1.942800E+00           5.097720E-01     =0A      8.39=
7710E-01           2.974610E-01     =0AD   1   1.00 =0A      3.000000E-01  =
         1.0000000        =0AD   1   1.00 =0A      1.191000E-01           1=
.0000000        =0A**** =0A=0A=0AI     0 =0AI-ECP     4     28 =0Ag-ul pote=
ntial =0A  1 =0A2      1.00000000             0.00000000       =0As-ul pote=
ntial =0A  3 =0A2     40.03337600            49.98964900       =0A2     17.=
30057600           281.00655600       =0A2      8.85172000            61.41=
673900       =0Ap-ul potential =0A  4 =0A2     15.72014100            67.41=
623900       =0A2     15.20822200           134.80769600       =0A2      8.=
29418600            14.56654800       =0A2      7.75394900            28.96=
842200       =0Ad-ul potential =0A  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 =0A  4 =0A2     18.52295000           -20.17=
661800       =0A2     18.25103500           -26.08807700       =0A2      7.=
55790100            -0.22043400       =0A2      7.59740400            -0.22=
164600 <br><br>There is no blank line between predefined basis sets and the=
 new one! <br>after basis set you must add ECP part after a blank line.<br>=
<br><br>Hope it works for you<br>Cina<br>=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<br>Cina Foroutan-Nejad, Ph.D.<br>http://i=
ndependent.academia.edu/CinaForoutanNejad<br>&nbsp;<br></pre></span></span>=
</div><div style=3D"font-family: bookman old style, new york, times, serif;=
 font-size: 12pt;"> <div style=3D"font-family: times new roman, new york, t=
imes, serif; font-size: 12pt;"> <div dir=3D"ltr"> <font face=3D"Arial" size=
=3D"2"> <hr size=3D"1">  <b><span style=3D"font-weight:bold;">From:</span><=
/b> Alex Fraser alex_fraser1984[a]yahoo.com &lt;owner-chemistry::ccl.net&gt;=
<br> <b><span style=3D"font-weight: bold;">To:</span></b> "Foroutan-Nejad, =
Cina " &lt;canyslopus::yahoo.co.uk&gt; <br> <b><span style=3D"font-w=
eight: bold;">Sent:</span></b> Saturday, 28
 July 2012, 11:20<br> <b><span style=3D"font-weight: bold;">Subject:</span>=
</b> CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds<br> </font> </div> <br><div=
 id=3D"yiv778384029"><div><div style=3D"color:#000;background-color:#fff;fo=
nt-family:times new roman, new york, times, serif;font-size:12pt;"><div><sp=
an>Thanks for your reply. I have to inform you that I have run similar calc=
ulation based on B3LYP/LANL2DZ and 6-311G(d,p)&nbsp; without any problem. I=
 have <br></span></div><div><span>decided to change the method to MP2. so I=
 have downloaded the aug-pvdz-pp from EMSL.the basis set has got 2 parts. t=
he second part is related to the</span></div><div><span>ECP calculation. th=
e problem arises whenever I try to add ECP to jobfile. the error was <br></=
span></div><div><span>WANTED AN INTEGER AS INPUT.&nbsp; FOUND AN END-OF-LIN=
E FOR INPUT. aug-cc-pVDZ&nbsp;&nbsp; <br></span></div><div><span>that chang=
ed to <br></span></div><div><span>Error termination in NtrErr: NtrErr
 Called from FileIO. <br></span></div><div><span>when I leave an extra blan=
k line after molecular specification.</span></div><div><span>also, it is ap=
pear the=0A pseudopotential is not used for the Iodine.</span></div><div><s=
pan>thanks in advance<br></span></div><div><span><br></span></div><div><br>=
</div>  <div style=3D"font-family:times new roman, new york, times, serif;f=
ont-size:12pt;"> <div style=3D"font-family:times new roman, new york, times=
, serif;font-size:12pt;"> <div dir=3D"ltr"> <font face=3D"Arial" size=3D"2"=
> <hr size=3D"1">  <b><span style=3D"font-weight:bold;">From:</span></b> Se=
rgio Manzetti sergio.manzetti]~[gmx.com &lt;owner-chemistry{=3D}ccl.net&gt;=
<br> <b><span style=3D"font-weight:bold;">To:</span></b> "Fraser, Alex " &l=
t;alex_fraser1984{=3D}yahoo.com&gt; <br> <b><span style=3D"font-weight:bold=
;">Sent:</span></b> Friday, July 27, 2012 8:42 PM<br> <b><span style=3D"fon=
t-weight:bold;">Subject:</span></b> CCL: I 0 aug-cc-pVDZ-pp for iodo-compou=
nds<br> </font> </div> <br>=0A<div id=3D"yiv778384029"><span style=3D"font-=
family:Verdana;"><span style=3D"font-size:12px;">Alex, there shoud only be =
one pair of numbers before the atom line, as:<br> =0A<br> =0A<br> =0ANot:<b=
r> =0A<pre style=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;=
"> =0A0 1 0 1 0 1 =0A C                    4.59600000    5.75300000    6.01=
400000 1 =0A H                    4.73300000    6.21900000    5.22200000 1 =
=0A C                    5.35100000    6.08500000    7.12400000 1 =0A=0A=0A=
But: =0A=0A<b>0 1 </b> =0A C                    4.59600000    5.75300000   =
 6.01400000 1 =0A H                    4.73300000    6.21900000    5.222000=
00 1 =0A C                    5.35100000    6.08500000    7.12400000 1 =0A<=
/pre> =0A<br> =0APlease send the end of the Log file.<br> =0A<br> =0A<br> =
=0ASergio<br> =0A<br> =0A<div style=3D"margin:0px;padding:0px;"> =0A=09&nbs=
p;</div> =0A<blockquote style=3D"border-left:1px solid #CCC;padding-left:5p=
x;margin-left:5px;margin-bottom:0px;margin-top:0px;margin-right:0px;" type=
=3D"cite"> =0A=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09<span sty=
le=3D"font-family:Verdana;"><span style=3D"font-size:12px;">----- Original =
Message -----</span></span></div> =0A=09<div style=3D"margin:0px;padding:0p=
x;"> =0A=09=09<span style=3D"font-family:Verdana;"><span style=3D"font-size=
:12px;">From: Alex Fraser alex_fraser1984]-[<a rel=3D"nofollow" target=3D"_=
blank" href=3D"http://yahoo.com/">yahoo.com</a></span></span></div> =0A=09<=
div style=3D"margin:0px;padding:0px;"> =0A=09=09<span style=3D"font-family:=
Verdana;"><span style=3D"font-size:12px;">Sent: 07/27/12 03:21 PM</span></s=
pan></div> =0A=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09<span sty=
le=3D"font-family:Verdana;"><span style=3D"font-size:12px;">To: Manzetti, S=
ergio </span></span></div> =0A=09<div style=3D"margin:0px;padding:0px;"> =
=0A=09=09<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px=
;">Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds</span></span></div> =
=0A=09<br> =0A=09<div> =0A=09=09<div> =0A=09=09=09<pre style=3D"white-space=
:pre-wrap;word-wrap:break-word;font-size:11;"> =0ASent to CCL by: "Alex  Fr=
aser" [alex_fraser1984*yahoo.com] =0ADear All =0AI am new in computational =
chemistry. I would like to run MP2 calculation on some iodinated organic co=
mpounds. 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-p=
VDZ was applied). the following job file was created but it does not work. =
ANY HELP will be much appreciated. =0A=0A%chk=3Da.chk =0A#P MP2/genecp pseu=
do=3Dread  Counterpoise=3D2 scf=3Dtight Int=3Dgrid=3Dultrafine =0A=0A=0A0 1=
 0 1 0 1 =0A C                    4.59600000    5.75300000    6.01400000 1 =
=0A H                    4.73300000    6.21900000    5.22200000 1 =0A C    =
                5.35100000    6.08500000    7.12400000 1 =0A H             =
       5.94900000    6.79500000    7.06600000 1 =0A C                    4.=
35500000    4.41900000    8.31000000 1 =0A H                    4.27200000 =
   3.90800000    9.08400000 1 =0A C                    3.54800000    4.1250=
0000    7.22000000 1 =0A C                    2.53100000    3.02400000    7=
.31200000 1 =0A C                    0.87500000    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    3.48800000 1 =0A C                   =
-1.06000000   -0.08100000    5.25700000 1 =0A H                   -1.705000=
00   -0.71800000    5.05100000 1 =0A C                   -0.44800000   -0.0=
8000000    6.50700000 1 =0A H                   -0.68900000   -0.72000000  =
  7.13800000 1 =0A C                    0.51600000    0.86700000    6.82100=
000 1 =0A H                    0.92700000    0.85000000    7.65600000 1 =0A=
 N                    3.66500000    4.77500000    6.04200000 1 =0A N       =
             5.24900000    5.41500000    8.28400000 1 =0A N                =
    1.85500000    2.80400000    6.17800000 1 =0A H                    2.055=
00000    3.33100000    5.52900000 1 =0A O                    2.37800000    =
2.42400000    8.36200000 1 =0A I                    0.69900000    3.2370000=
0    3.13000000 1 =0A C                    3.03100000    0.98500000   -2.37=
400000 2  =0A H                    3.16800000    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   -0.07700000 2 =0A H                    2=
.70700000    2.83000000    0.69600000 2 =0A C                    1.98300000=
    2.61300000   -1.16800000 2 =0A C                    0.96600000    3.714=
00000   -1.07500000 2 =0A C                   -0.69000000    4.88800000   -=
2.50500000 2 =0A C                   -1.32500000    4.90100000   -3.7480000=
0 2  =0A C                   -2.26700000    5.87200000   -4.05800000 2 =0A =
H                   -2.66100000    5.88000000   -4.90000000 2 =0A C        =
           -2.62500000    6.81900000   -3.13000000 2 =0A H                 =
  -3.27000000    7.45600000   -3.33700000 2 =0A C                   -2.0130=
0000    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   -0.731=
00000 2 =0A N                    2.10000000    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   -2.85900000 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 =0Aaug-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           3.920=
860E-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           1.00=
00000        =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+01           5.893400E-02     =0A      1.108820=
E+01          -2.309300E-01     =0A      2.715630E+00           6.648010E-0=
1     =0A      1.204300E+00           4.506730E-01     =0A      3.399450E-0=
1           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          -3.066520E-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      4.547=
650E+01           4.266000E-03     =0A      1.319280E+01          -1.362500=
E-02     =0A      4.227410E+00           3.097560E-01     =0A      1.942800=
E+00           5.097720E-01     =0A      8.397710E-01           2.974610E-0=
1     =0AD   1   1.00 =0A      3.000000E-01           1.0000000        =0AD=
   1   1.00 =0A      1.191000E-01           1.0000000        =0A**** =0A=0A=
=0AI     0 =0AI-ECP     4     28 =0Ag-ul potential =0A  1 =0A2      1.00000=
000             0.00000000       =0As-ul potential =0A  3 =0A2     40.03337=
600            49.98964900       =0A2     17.30057600           281.0065560=
0       =0A2      8.85172000            61.41673900       =0Ap-ul potential=
 =0A  4 =0A2     15.72014100            67.41623900       =0A2     15.20822=
200           134.80769600       =0A2      8.29418600            14.5665480=
0       =0A2      7.75394900            28.96842200       =0Ad-ul potential=
 =0A  4 =0A2     13.81775100            35.53875600       =0A2     13.58780=
500            53.33975900       =0A2      6.94763000             9.7164660=
0       =0A2      6.96009900            14.97750000       =0Af-ul potential=
 =0A  4 =0A2     18.52295000           -20.17661800       =0A2     18.25103=
500           -26.08807700       =0A2      7.55790100            -0.2204340=
0       =0A2      7.59740400            -0.22164600 =0A=0A=0A=0A-=3D This i=
s automatically added to each message by the mailing script =3D-        =0A=
=0A=0A=0A=0A</pre> =0A=09=09</div> =0A=09</div> =0A</blockquote> =0A<div st=
yle=3D"margin:0px;padding:0px;"> =0A=09&nbsp;</div> =0A<br> =0A<br> =0A<br>=
 =0A<span id=3D"yiv778384029editor_signature"><span style=3D"font-family:Ve=
rdana;font-size:12px;">Sergio&nbsp;Manzetti&nbsp;(M.Sc.&nbsp;Eng.)<br> =0AR=
esearch&nbsp;Scientist<br> =0AFJORDFORSK<br> =0A6896&nbsp;Fresvik<br> =0ANo=
rway<br> =0ATel:&nbsp;+47&nbsp;484&nbsp;20&nbsp;096<br> =0Awww.fjordforsk.n=
o</span></span></span></span>=0A</div><br><br> </div> </div>  </div></div><=
/div><br><br> </div> </div>  </div></body></html>
--1386533404-265958393-1343485078=:79340--


From owner-chemistry@ccl.net Sat Jul 28 18:56:00 2012
From: "Kirk Peterson kipeters * wsu.edu" <owner-chemistry%x%server.ccl.net>
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 <kipeters|-|wsu.edu>
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 =
<owner-chemistry{=3Dcl.net>
> To: "Fraser, Alex " <alex_fraser1984{=3Dahoo.com>=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

<html><head></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; =
">Alex,<div><br></div><div>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). &nbsp;See the input below that seems to run =
correctly.</div><div><br></div><div>best,</div><div><br></div><div>-Kirk</=
div><div><br></div><div><br></div><div><div>#P MP2/genecp pseudo=3Dread =
&nbsp;scf=3Dtight Int=3Dgrid=3Dultrafine =
counterpoise=3D2</div><div><br></div><div>test</div><div><br></div><div>0 =
1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;4.59600000 &nbsp; &nbsp;5.75300000 &nbsp; =
&nbsp;6.01400000 1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.73300000 &nbsp; &nbsp;6.21900000 =
&nbsp; &nbsp;5.22200000 1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;5.35100000 &nbsp; =
&nbsp;6.08500000 &nbsp; &nbsp;7.12400000 1</div><div>&nbsp;H &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;5.94900000 =
&nbsp; &nbsp;6.79500000 &nbsp; &nbsp;7.06600000 1</div><div>&nbsp;C =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;4.35500000 &nbsp; &nbsp;4.41900000 &nbsp; &nbsp;8.31000000 =
1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;4.27200000 &nbsp; &nbsp;3.90800000 &nbsp; =
&nbsp;9.08400000 1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.54800000 &nbsp; &nbsp;4.12500000 =
&nbsp; &nbsp;7.22000000 1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.53100000 &nbsp; =
&nbsp;3.02400000 &nbsp; &nbsp;7.31200000 1</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.87500000 =
&nbsp; &nbsp;1.85000000 &nbsp; &nbsp;5.88300000 1</div><div>&nbsp;C =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;0.24000000 &nbsp; &nbsp;1.83700000 &nbsp; &nbsp;4.64000000 =
1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; -0.70200000 &nbsp; &nbsp;0.86700000 &nbsp; =
&nbsp;4.33000000 1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; -1.09600000 &nbsp; &nbsp;0.85800000 &nbsp; =
&nbsp;3.48800000 1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; -1.06000000 &nbsp; -0.08100000 &nbsp; =
&nbsp;5.25700000 1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; -1.70500000 &nbsp; -0.71800000 &nbsp; =
&nbsp;5.05100000 1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; -0.44800000 &nbsp; -0.08000000 &nbsp; =
&nbsp;6.50700000 1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; -0.68900000 &nbsp; -0.72000000 &nbsp; =
&nbsp;7.13800000 1</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.51600000 &nbsp; &nbsp;0.86700000 =
&nbsp; &nbsp;6.82100000 1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.92700000 &nbsp; =
&nbsp;0.85000000 &nbsp; &nbsp;7.65600000 1</div><div>&nbsp;N &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.66500000 =
&nbsp; &nbsp;4.77500000 &nbsp; &nbsp;6.04200000 1</div><div>&nbsp;N =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;5.24900000 &nbsp; &nbsp;5.41500000 &nbsp; &nbsp;8.28400000 =
1</div><div>&nbsp;N &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;1.85500000 &nbsp; &nbsp;2.80400000 &nbsp; =
&nbsp;6.17800000 1</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.05500000 &nbsp; &nbsp;3.33100000 =
&nbsp; &nbsp;5.52900000 1</div><div>&nbsp;O &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.37800000 &nbsp; =
&nbsp;2.42400000 &nbsp; &nbsp;8.36200000 1</div><div>&nbsp;I &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.69900000 =
&nbsp; &nbsp;3.23700000 &nbsp; &nbsp;3.13000000 1</div><div>&nbsp;C =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;3.03100000 &nbsp; &nbsp;0.98500000 &nbsp; -2.37400000 =
2</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;3.16800000 &nbsp; &nbsp;0.51900000 &nbsp; =
-3.16600000 2</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.78600000 &nbsp; &nbsp;0.65400000 =
&nbsp; -1.26300000 2</div><div>&nbsp;H &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.38400000 &nbsp; -0.05700000 =
&nbsp; -1.32200000 2</div><div>&nbsp;C &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.79000000 &nbsp; =
&nbsp;2.31900000 &nbsp; -0.07700000 2</div><div>&nbsp;H &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.70700000 &nbsp; =
&nbsp;2.83000000 &nbsp; &nbsp;0.69600000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.98300000 =
&nbsp; &nbsp;2.61300000 &nbsp; -1.16800000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.96600000 =
&nbsp; &nbsp;3.71400000 &nbsp; -1.07500000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.69000000 =
&nbsp; &nbsp;4.88800000 &nbsp; -2.50500000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.32500000 =
&nbsp; &nbsp;4.90100000 &nbsp; -3.74800000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.26700000 =
&nbsp; &nbsp;5.87200000 &nbsp; -4.05800000 2</div><div>&nbsp;H &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.66100000 =
&nbsp; &nbsp;5.88000000 &nbsp; -4.90000000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.62500000 =
&nbsp; &nbsp;6.81900000 &nbsp; -3.13000000 2</div><div>&nbsp;H &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -3.27000000 =
&nbsp; &nbsp;7.45600000 &nbsp; -3.33700000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.01300000 =
&nbsp; &nbsp;6.81800000 &nbsp; -1.88100000 2</div><div>&nbsp;H &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.25400000 =
&nbsp; &nbsp;7.45800000 &nbsp; -1.25000000 2</div><div>&nbsp;C &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.04900000 =
&nbsp; &nbsp;5.87200000 &nbsp; -1.56700000 2</div><div>&nbsp;H &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.63800000 =
&nbsp; &nbsp;5.88800000 &nbsp; -0.73100000 2</div><div>&nbsp;N &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.10000000 =
&nbsp; &nbsp;1.96300000 &nbsp; -2.34500000 2</div><div>&nbsp;N &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.68400000 =
&nbsp; &nbsp;1.32300000 &nbsp; -0.10400000 2</div><div>&nbsp;N &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.29000000 =
&nbsp; &nbsp;3.93400000 &nbsp; -2.20900000 2</div><div>&nbsp;H &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.49000000 =
&nbsp; &nbsp;3.40700000 &nbsp; -2.85900000 2</div><div>&nbsp;O &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.81300000 =
&nbsp; &nbsp;4.31400000 &nbsp; -0.02500000 2</div><div>&nbsp;I &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.86600000 =
&nbsp; &nbsp;3.50200000 &nbsp; -5.25800000 =
2</div></div><div><div><br></div><div>O N C H =
0</div><div>aug-cc-pVDZ</div><div>**** &nbsp;</div><div>I &nbsp; &nbsp; =
0&nbsp;</div><div>S &nbsp; 6 &nbsp; 1.00&nbsp;</div><div>&nbsp; &nbsp; =
&nbsp; 2.449790E+03 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
4.190000E-04</div><div>&nbsp; &nbsp; &nbsp; 3.598080E+02 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 2.240000E-03</div><div>&nbsp; &nbsp; &nbsp; =
1.440580E+01 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
3.972230E-01</div><div>&nbsp; &nbsp; &nbsp; 9.076320E+00 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;-9.322490E-01</div><div>&nbsp; &nbsp; &nbsp; =
2.088100E+00 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
9.371380E-01</div><div>&nbsp; &nbsp; &nbsp; 1.034980E+00 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 3.920860E-01</div><div>S &nbsp; 6 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 2.449790E+03 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.750000E-04</div><div>&nbsp; &nbsp; &nbsp; =
3.598080E+02 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
1.057000E-03</div><div>&nbsp; &nbsp; &nbsp; 1.440580E+01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.690000E-01</div><div>&nbsp; &nbsp; &nbsp; =
9.076320E+00 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-4.217930E-01</div><div>&nbsp; &nbsp; &nbsp; 2.088100E+00 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; 6.388640E-01</div><div>&nbsp; &nbsp; &nbsp; =
1.034980E+00 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 3.201150E-01</div><div>S =
&nbsp; 1 &nbsp; 1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 3.162840E-01 =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.0000000</div><div>S &nbsp; 1 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 1.217190E-01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.0000000</div><div>S &nbsp; 1 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 4.200000E-02 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.0000000</div><div>P &nbsp; 5 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 1.953010E+01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 5.893400E-02</div><div>&nbsp; &nbsp; &nbsp; =
1.108820E+01 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-2.309300E-01</div><div>&nbsp; &nbsp; &nbsp; 2.715630E+00 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; 6.648010E-01</div><div>&nbsp; &nbsp; &nbsp; =
1.204300E+00 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
4.506730E-01</div><div>&nbsp; &nbsp; &nbsp; 3.399450E-01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 2.898000E-02</div><div>P &nbsp; 5 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 1.953010E+01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;-1.883600E-02</div><div>&nbsp; &nbsp; &nbsp; =
1.108820E+01 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
8.000600E-02</div><div>&nbsp; &nbsp; &nbsp; 2.715630E+00 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;-3.066520E-01</div><div>&nbsp; &nbsp; &nbsp; =
1.204300E+00 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-1.475940E-01</div><div>&nbsp; &nbsp; &nbsp; 3.399450E-01 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; 6.075060E-01</div><div>P &nbsp; 1 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 1.108810E-01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.0000000</div><div>P &nbsp; 1 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 3.380000E-02 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.0000000</div><div>D &nbsp; 5 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 4.547650E+01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 4.266000E-03</div><div>&nbsp; &nbsp; &nbsp; =
1.319280E+01 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-1.362500E-02</div><div>&nbsp; &nbsp; &nbsp; 4.227410E+00 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; 3.097560E-01</div><div>&nbsp; &nbsp; &nbsp; =
1.942800E+00 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
5.097720E-01</div><div>&nbsp; &nbsp; &nbsp; 8.397710E-01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 2.974610E-01</div><div>D &nbsp; 1 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 3.000000E-01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 1.0000000</div><div>D &nbsp; 1 &nbsp; =
1.00&nbsp;</div><div>&nbsp; &nbsp; &nbsp; 1.191000E-01 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; =
1.0000000</div><div>****</div></div><div><div><br></div><div>I &nbsp; =
&nbsp; 0 &nbsp;&nbsp;</div><div>I-ECP &nbsp; &nbsp; 4 &nbsp; &nbsp; =
28</div><div>g-ul potential</div><div>&nbsp; 1</div><div>2 &nbsp; &nbsp; =
&nbsp;1.00000000 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
0.00000000</div><div>s-ul potential</div><div>&nbsp; 3</div><div>2 =
&nbsp; &nbsp; 40.03337600 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;49.98964900</div><div>2 &nbsp; &nbsp; 17.30057600 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; 281.00655600</div><div>2 &nbsp; &nbsp; =
&nbsp;8.85172000 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;61.41673900</div><div>p-ul potential</div><div>&nbsp; =
4</div><div>2 &nbsp; &nbsp; 15.72014100 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp;67.41623900</div><div>2 &nbsp; &nbsp; 15.20822200 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; 134.80769600</div><div>2 &nbsp; &nbsp; =
&nbsp;8.29418600 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;14.56654800</div><div>2 &nbsp; &nbsp; &nbsp;7.75394900 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;28.96842200</div><div>d-ul =
potential</div><div>&nbsp; 4</div><div>2 &nbsp; &nbsp; 13.81775100 =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;35.53875600</div><div>2 &nbsp; =
&nbsp; 13.58780500 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;53.33975900</div><div>2 &nbsp; &nbsp; &nbsp;6.94763000 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 9.71646600</div><div>2 &nbsp; &nbsp; =
&nbsp;6.96009900 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;14.97750000</div><div>f-ul potential</div><div>&nbsp; =
4</div><div>2 &nbsp; &nbsp; 18.52295000 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; -20.17661800</div><div>2 &nbsp; &nbsp; 18.25103500 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; -26.08807700</div><div>2 &nbsp; &nbsp; =
&nbsp;7.55790100 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-0.22043400</div><div>2 &nbsp; &nbsp; &nbsp;7.59740400 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-0.22164600</div><div><br></div><div><br></div></div><div><br></div>=
<div><br><div><div>On Jul 28, 2012, at 12:20 AM, Alex Fraser =
alex_fraser1984[a]yahoo.com wrote:</div><br =
class=3D"Apple-interchange-newline"><blockquote type=3D"cite">

<meta http-equiv=3D"Content-Type" content=3D"text/html; =
charset=3Diso-8859-1">
<div><div style=3D"color:#000; background-color:#fff; font-family:times =
new roman, new york, times, serif;font-size:12pt"><div><span>Thanks for =
your reply. I have to inform you that I have run similar calculation =
based on B3LYP/LANL2DZ and 6-311G(d,p)&nbsp; without any problem. I have =
<br></span></div><div><span>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</span></div><div><span>ECP =
calculation. the problem arises whenever I try to add ECP to jobfile. =
the error was <br></span></div><div><span>WANTED AN INTEGER AS =
INPUT.&nbsp; FOUND AN END-OF-LINE FOR INPUT. aug-cc-pVDZ&nbsp;&nbsp; =
<br></span></div><div><span>that changed to =
<br></span></div><div><span>Error termination in NtrErr: NtrErr Called =
> from FileIO. <br></span></div><div><span>when I leave an extra blank =
line after molecular specification.</span></div><div><span>also, it is =
appear the
 pseudopotential is not used for the =
Iodine.</span></div><div><span>thanks in =
advance<br></span></div><div><span><br></span></div><div><br></div>  =
<div style=3D"font-family: times new roman, new york, times, serif; =
font-size: 12pt;"> <div style=3D"font-family: times new roman, new york, =
times, serif; font-size: 12pt;"> <div dir=3D"ltr"> <font face=3D"Arial" =
size=3D"2"> <hr size=3D"1">  <b><span =
style=3D"font-weight:bold;">From:</span></b> Sergio Manzetti =
sergio.manzetti]~[gmx.com &lt;owner-chemistry{=3Dcl.net&gt;<br> <b><span =
style=3D"font-weight: bold;">To:</span></b> "Fraser, Alex " =
&lt;alex_fraser1984{=3Dahoo.com&gt; <br> <b><span style=3D"font-weight: =
bold;">Sent:</span></b> Friday, July 27, 2012 8:42 PM<br> <b><span =
style=3D"font-weight: bold;">Subject:</span></b> CCL: I 0 aug-cc-pVDZ-pp =
for iodo-compounds<br> </font> </div> <br>
<meta http-equiv=3D"x-dns-prefetch-control" content=3D"off"><div =
id=3D"yiv1348889785"><span style=3D"font-family:Verdana;"><span =
style=3D"font-size:12px;">Alex, there shoud only be one pair of numbers =
before the atom line, as:<br>=20
<br>=20
<br>=20
Not:<br>=20
<pre style=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;">=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

<b>0 1 </b>=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
</pre>=20
<br>=20
Please send the end of the Log file.<br>=20
<br>=20
<br>=20
Sergio<br>=20
<br>=20
<div style=3D"margin:0px;padding:0px;">=20
	&nbsp;</div>=20
<blockquote style=3D"border-left:1px solid =
#CCC;padding-left:5px;margin-left:5px;margin-bottom:0px;margin-top:0px;mar=
gin-right:0px;" type=3D"cite">=20
	<div style=3D"margin:0px;padding:0px;">=20
		<span style=3D"font-family:Verdana;"><span =
style=3D"font-size:12px;">----- Original Message =
-----</span></span></div>=20
	<div style=3D"margin:0px;padding:0px;">=20
		<span style=3D"font-family:Verdana;"><span =
style=3D"font-size:12px;">From: Alex Fraser alex_fraser1984]-[<a =
target=3D"_blank" =
href=3D"http://yahoo.com/">yahoo.com</a></span></span></div>=20
	<div style=3D"margin:0px;padding:0px;">=20
		<span style=3D"font-family:Verdana;"><span =
style=3D"font-size:12px;">Sent: 07/27/12 03:21 PM</span></span></div>=20
	<div style=3D"margin:0px;padding:0px;">=20
		<span style=3D"font-family:Verdana;"><span =
style=3D"font-size:12px;">To: Manzetti, Sergio </span></span></div>=20
	<div style=3D"margin:0px;padding:0px;">=20
		<span style=3D"font-family:Verdana;"><span =
style=3D"font-size:12px;">Subject: CCL: I 0 aug-cc-pVDZ-pp for =
iodo-compounds</span></span></div>=20
	<br>=20
	<div>=20
		<div>=20
			<pre =
style=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;">=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




</pre>=20
		</div>=20
	</div>=20
</blockquote>=20
<div style=3D"margin:0px;padding:0px;">=20
	&nbsp;</div>=20
<br>=20
<br>=20
<br>=20
<span id=3D"yiv1348889785editor_signature"><span =
style=3D"font-family:Verdana;font-size:12px;">Sergio&nbsp;Manzetti&nbsp;(M=
.Sc.&nbsp;Eng.)<br>=20
Research&nbsp;Scientist<br>=20
FJORDFORSK<br>=20
6896&nbsp;Fresvik<br>=20
Norway<br>=20
Tel:&nbsp;+47&nbsp;484&nbsp;20&nbsp;096<br>=20
<a =
href=3D"http://www.fjordforsk.no">www.fjordforsk.no</a></span></span></spa=
n></span>
</div><meta http-equiv=3D"x-dns-prefetch-control" content=3D"on"><br><br> =
</div> </div>  </div></div></blockquote></div><br></div></body></html>=

--Apple-Mail=_12BF34CF-08CC-44EB-8DE6-5729EBAAACEC--


From owner-chemistry@ccl.net Sat Jul 28 19:31:00 2012
From: "Sergio Manzetti sergio.manzetti::gmx.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds
Message-Id: <-47291-120728122654-7249-K7V8DzUnn8FquCzm0p7Iwg _ server.ccl.net>
X-Original-From: "Sergio Manzetti" <sergio.manzetti===gmx.com>
Content-Type: multipart/alternative;
 boundary="========GMXBoundary63721343492800618408"
Date: Sat, 28 Jul 2012 18:26:40 +0200
MIME-Version: 1.0


Sent to CCL by: "Sergio Manzetti" [sergio.manzetti/./gmx.com]
--========GMXBoundary63721343492800618408
Content-Type: text/plain; charset="utf-8"
Content-Transfer-Encoding: 8bit

Try Gabedit, sometimes the input file command format is really not "readable" to Gaussian, compared to GView. Gabedit is very compatible with either versions really.

 A gabedit input format looks like this compared to GView

 %nproc=4
 %Mem=8000MB
 #P B3LYP/6-311+G*
 # Opt
 # Gfinput IOP(6/7=3) Pop=full Density
 # Units(Ang,Deg)


 Try to translate your input into this format.


 Sergio

----- Original Message -----
> From: Alex Fraser alex_fraser1984[a]yahoo.com
Sent: 07/28/12 09:20 AM
To: Manzetti, Sergio 
Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds

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{ücl.net>
To: "Fraser, Alex " <alex_fraser1984{ÿahoo.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:


 Not:
 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 7.12400000 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 
Please send the end of the Log file.


 Sergio

----- Original Message -----
> From: Alex Fraser alex_fraser1984]-[yahoo.com http://yahoo.com/ 
Sent: 07/27/12 03:21 PM
To: Manzetti, Sergio 
Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds

 Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com] Dear All 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. %chk=a.chk #P MP2/genecp pseudo=read Counterpoise=2 scf=tight Int=grid=ultrafine 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 7.12400000 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 **** I 0 aug-cc-pVDZ-pp **** I 0 aug-cc-pVDZ-pp **** 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 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 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 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 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 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 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 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 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 **** I 0 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--========GMXBoundary63721343492800618408
Content-Type: text/html; charset="utf-8"
Content-Transfer-Encoding: quoted-printable

<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Try Gabe=
dit, sometimes the input file command format is really not "readable" to Ga=
ussian, compared to GView. Gabedit is very compatible with either versions =
really.<br />=20
<br />=20
A gabedit input format looks like this compared to GView<br />=20
<br />=20
%nproc=3D4<br />=20
%Mem=3D8000MB<br />=20
#P B3LYP/6-311+G*<br />=20
# Opt<br />=20
# Gfinput IOP(6/7=3D3)&nbsp; Pop=3Dfull&nbsp; Density<br />=20
# Units(Ang,Deg)<br />=20
<br />=20
<br />=20
Try to translate your input into this format.<br />=20
<br />=20
<br />=20
Sergio<br />=20
<br />=20
<p style=3D"margin:0px; padding:0px;" >=20
	=C2=A0</p>=20
<blockquote style=3D"border-left: 1px solid #CCC; padding-left: 5px; margin=
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type=
=3D"cite">=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">----- =
Original Message -----</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">From: =
Alex Fraser alex_fraser1984[a]yahoo.com</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Sent: =
07/28/12 09:20 AM</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">To: Ma=
nzetti, Sergio </span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Subjec=
t: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds</span></span></p>=20
	<br />=20
	<div>=20
		<div style=3D"color:#000; background-color:#fff; font-family:times new ro=
man, new york, times, serif;font-size:12pt">=20
			<div>=20
				<span>Thanks for your reply. I have to inform you that I have run simil=
ar calculation based on B3LYP/LANL2DZ and 6-311G(d,p)&nbsp; without any pro=
blem. I have </span></div>=20
			<div>=20
				<span>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 relate=
d to the</span></div>=20
			<div>=20
				<span>ECP calculation. the problem arises whenever I try to add ECP to =
jobfile. the error was </span></div>=20
			<div>=20
				<span>WANTED AN INTEGER AS INPUT.&nbsp; FOUND AN END-OF-LINE FOR INPUT.=
 aug-cc-pVDZ&nbsp;&nbsp; </span></div>=20
			<div>=20
				<span>that changed to </span></div>=20
			<div>=20
				<span>Error termination in NtrErr: NtrErr Called from FileIO. </span></=
div>=20
			<div>=20
				<span>when I leave an extra blank line after molecular specification.</=
span></div>=20
			<div>=20
				<span>also, it is appear the pseudopotential is not used for the Iodine=
.</span></div>=20
			<div>=20
				<span>thanks in advance</span></div>=20
			<div>=20
				=C2=A0</div>=20
			<div>=20
				=C2=A0</div>=20
			<div style=3D"font-family: times new roman, new york, times, serif; font=
-size: 12pt;">=20
				<div style=3D"font-family: times new roman, new york, times, serif; fon=
t-size: 12pt;">=20
					<div>=20
						<hr size=3D"1" />=20
						<font face=3D"Arial" size=3D"2"><b><span style=3D"font-weight:bold;">=
> From:</span></b> Sergio Manzetti sergio.manzetti]~[gmx.com &lt;owner-chemis=
try{=C3=BCcl.net&gt;<br />=20
						<b><span style=3D"font-weight: bold;">To:</span></b> "Fraser, Alex " =
&lt;alex_fraser1984{=C3=BFahoo.com&gt;<br />=20
						<b><span style=3D"font-weight: bold;">Sent:</span></b> Friday, July 2=
7, 2012 8:42 PM<br />=20
						<b><span style=3D"font-weight: bold;">Subject:</span></b> CCL: I 0 au=
g-cc-pVDZ-pp for iodo-compounds</font></div>=20
					<br />=20
					<div id=3D"yiv1348889785">=20
						<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">=
Alex, there shoud only be one pair of numbers before the atom line, as:<br =
/>=20
						<br />=20
						<br />=20
						Not:</span></span><br />=20
						<pre style=3D"white-space: pre-wrap; word-wrap: break-word; font-size=
:11;white-space:pre-wrap;word-wrap:break-word;font-size:11;">=20
<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">=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

<b>0 1 </b>=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
</span></span></pre>=20
						<br />=20
						<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">=
Please send the end of the Log file.<br />=20
						<br />=20
						<br />=20
						Sergio</span></span><br />=20
						<br />=20
						<div style=3D"margin:0px;padding:0px;">=20
							<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;"=
>&nbsp;</span></span></div>=20
						<blockquote style=3D"border-left:1px solid #CCC;padding-left:5px;marg=
in-left:5px;margin-bottom:0px;margin-top:0px;margin-right:0px;" type=3D"cit=
e">=20
							<div style=3D"margin:0px;padding:0px;">=20
								<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;=
"><span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">----=
- Original Message -----</span></span> </span></span></div>=20
							<div style=3D"margin:0px;padding:0px;">=20
								<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;=
"><span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">From=
: Alex Fraser alex_fraser1984]-[<a href=3D"http://yahoo.com/" target=3D"_bl=
ank">yahoo.com</a></span></span> </span></span></div>=20
							<div style=3D"margin:0px;padding:0px;">=20
								<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;=
"><span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">Sent=
: 07/27/12 03:21 PM</span></span> </span></span></div>=20
							<div style=3D"margin:0px;padding:0px;">=20
								<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;=
"><span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">To: =
Manzetti, Sergio </span></span> </span></span></div>=20
							<div style=3D"margin:0px;padding:0px;">=20
								<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;=
"><span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">Subj=
ect: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds</span></span> </span></span=
></div>=20
							<br />=20
							<div>=20
								<div>=20
									<pre style=3D"white-space: pre-wrap; word-wrap: break-word; font-s=
ize:11;white-space:pre-wrap;word-wrap:break-word;font-size:11;">=20
<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px;">=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 crea=
ted 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=3Dultr=
afine=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



</span></span>=20
</pre>=20
								</div>=20
							</div>=20
						</blockquote>=20
					</div>=20
				</div>=20
			</div>=20
		</div>=20
	</div>=20
</blockquote>=20
</span></span>

--========GMXBoundary63721343492800618408--