From owner-chemistry@ccl.net Sat Jul 10 09:15:00 2010
From: "parastoo khademi parastoo.khademi^^^gmail.com" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT
Message-Id: <-42266-100709090609-24568-6gpIHVizq3OVeiXPdN9D2Q_-_server.ccl.net>
X-Original-From: "parastoo  khademi" <parastoo.khademi-,-gmail.com>
Date: Fri, 9 Jul 2010 09:06:07 -0400


Sent to CCL by: "parastoo  khademi" [parastoo.khademi(-)gmail.com]
Hello
I am a beginner. 
I want to know about the TDDFT outputs of Gaussian 03.
What the outputs mean?
Please help me.
Thanks.


From owner-chemistry@ccl.net Sat Jul 10 11:10:00 2010
From: "SUBHADEEP SAHA saha.subhadeep..gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: error message in g03
Message-Id: <-42267-100710110834-4696-fVkajqfTBbsybBC4IKOkeQ^server.ccl.net>
X-Original-From: SUBHADEEP SAHA <saha.subhadeep%%gmail.com>
Content-Type: multipart/alternative; boundary=00163628431442a837048b09e42c
Date: Sat, 10 Jul 2010 20:38:27 +0530
MIME-Version: 1.0


Sent to CCL by: SUBHADEEP SAHA [saha.subhadeep|-|gmail.com]
--00163628431442a837048b09e42c
Content-Type: text/plain; charset=ISO-8859-1

Dear all,
I am optimizing a structure(containing 93 atoms having Mg,O,C,H) obtained
> from crystallographic data. The input line is,
#opt=modredundat b3lyp/6-31g geom=connectivity

Now it is showing an error,

 Small interatomic distances encountered:
    76    1

    76    2

    76    3

    76    4

    76    5

    77    1

    77    2

    77    3

    77    4

    77    5

    78    1

    78    2

    78    3

    78    4

    78    5

    79    1

    79    2

    79    3

    79    4

    79    5
 Problem with the distance matrix.
 Error termination via Lnk1e in /home/sudip//g03/l202.exe at Sat Jul 10
09:53:54 2010.
 Job cpu time:  7 days 15 hours 34 minutes 57.9 seconds.

Can anyone please help me out?

Thanks in advance.
-- 
Regards,
Subhadeep Saha
C/O Dr.Rahul Banerjee
Materials and Physical Chemistry Division
National Chemical Laboratory
Dr. Homi Bhabha Road
Pune:411008
Maharasthra
India
Ph:+91-20-2590-2387
     +91-20-2590-2535
     +91-20-2590-2598

--00163628431442a837048b09e42c
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear all,<div>I am optimizing a structure(containing 93 atoms having Mg,O,C=
,H) obtained from crystallographic data. The input line is,</div><div>#opt=
=3Dmodredundat b3lyp/6-31g geom=3Dconnectivity</div><div><br></div><div>Now=
 it is showing an error,</div>
<div><br></div><div><div>=A0Small interatomic distances encountered:</div><=
div>=A0=A0 =A076 =A0 =A01</div><div><br></div><div>=A0=A0 =A076 =A0 =A02</d=
iv><div><br></div><div>=A0=A0 =A076 =A0 =A03</div><div><br></div><div>=A0=
=A0 =A076 =A0 =A04</div><div><br></div><div>
=A0=A0 =A076 =A0 =A05</div><div><br></div><div>=A0=A0 =A077 =A0 =A01</div><=
div><br></div><div>=A0=A0 =A077 =A0 =A02</div><div><br></div><div>=A0=A0 =
=A077 =A0 =A03</div><div><br></div><div>=A0=A0 =A077 =A0 =A04</div><div><br=
></div><div>=A0=A0 =A077 =A0 =A05</div><div><br></div><div>
=A0=A0 =A078 =A0 =A01</div><div><br></div><div>=A0=A0 =A078 =A0 =A02</div><=
div><br></div><div>=A0=A0 =A078 =A0 =A03</div><div><br></div><div>=A0=A0 =
=A078 =A0 =A04</div><div><br></div><div>=A0=A0 =A078 =A0 =A05</div><div><br=
></div><div>=A0=A0 =A079 =A0 =A01</div><div><br></div><div>
=A0=A0 =A079 =A0 =A02</div><div><br></div><div>=A0=A0 =A079 =A0 =A03</div><=
div><br></div><div>=A0=A0 =A079 =A0 =A04</div><div><br></div><div>=A0=A0 =
=A079 =A0 =A05</div><div>=A0Problem with the distance matrix.</div><div>=A0=
Error termination via Lnk1e in /home/sudip//g03/l202.exe at Sat Jul 10 09:5=
3:54 2010.</div>
<div>=A0Job cpu time: =A07 days 15 hours 34 minutes 57.9 seconds.</div><div=
><br></div>Can anyone please help me out?</div><div><br></div><div>Thanks i=
n advance.<br>-- <br>Regards,<br>Subhadeep Saha<br>C/O Dr.Rahul Banerjee<br=
>
Materials and Physical Chemistry Division<br>National Chemical Laboratory<b=
r>Dr. Homi Bhabha Road<br>Pune:411008<br>Maharasthra<br>India<br>Ph:+91-20-=
2590-2387<br>=A0 =A0=A0 +91-20-2590-2535<br>=A0 =A0=A0 +91-20-2590-2598<br>
</div>

--00163628431442a837048b09e42c--


From owner-chemistry@ccl.net Sat Jul 10 15:50:00 2010
From: "Joaquin Barroso Flores joaco_barroso[]yahoo.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: error message in g03
Message-Id: <-42268-100710154621-8416-4t2QiOIB6le03FCDAa5FiQ*|*server.ccl.net>
X-Original-From: Joaquin Barroso Flores <joaco_barroso]*[yahoo.com>
Content-Type: multipart/alternative; boundary="0-698036606-1278791172=:99795"
Date: Sat, 10 Jul 2010 12:46:12 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Joaquin Barroso Flores [joaco_barroso[*]yahoo.com]
--0-698036606-1278791172=:99795
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Dear S.=0A=0AMost likely the coordinates you are using as=A0input came as f=
ractional =0Acoordinates=A0(fractions of each crystallographic axes) but Ga=
ussian works with =0AAngstroms. Try using a crystallography program to conv=
ert the units to either a =0Az-matrix or to=A0cartesian coordinates (such p=
rograms are Mercury or Plato)=A0Im not =0Asure if openbabel is suitable for=
 this but its worth to look at. =0A=0AIf your problem is not related to the=
 units then try checking if=A0your file is =0Aincluding some dummy or unres=
olved atoms which could lead to close =0Acontacts=A0between spurious atoms.=
 If you find these then you just have to delete =0Athem and procede with yo=
ur calculations=0A=0Ahope it helps=0A=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=0AJoaquin Barroso=
-Flores, Ph. D.=0ACentro Conjunto de Investigacion en Quimica Sustentable=
=0AInstituto de Quimica=0AUNAM =0A=0A-> http://joaquinbarroso.wordpress.com=
=0A=0A=0Ajoaquin.barroso''a''gmail.com =0A=0A=0A"Blogastronom=EDa": http://=
joaquinbarroso.blogspot.com =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 =0A=0A=0A=0A=0A___________=
_____________________=0ADe: SUBHADEEP SAHA saha.subhadeep..gmail.com <owner=
-chemistry],[ccl.net>=0APara: "Flores, Joaquin Barroso " <joaco_barro=
so],[yahoo.com>=0AEnviado: s=E1bado, 10 de julio, 2010 10:08:27=0AAsunto: CCL=
:G: error message in g03=0A=0ADear all, =0AI am optimizing a structure(cont=
aining 93 atoms having Mg,O,C,H) obtained from =0Acrystallographic data. Th=
e input line is,=0A#opt=3Dmodredundat b3lyp/6-31g geom=3Dconnectivity=0A=0A=
Now it is showing an error,=0A=0A=A0Small interatomic distances encountered=
:=0A=A0=A0 =A076 =A0 =A01=0A=0A=A0=A0 =A076 =A0 =A02=0A=0A=A0=A0 =A076 =A0 =
=A03=0A=0A=A0=A0 =A076 =A0 =A04=0A=0A=A0=A0 =A076 =A0 =A05=0A=0A=A0=A0 =A07=
7 =A0 =A01=0A=0A=A0=A0 =A077 =A0 =A02=0A=0A=A0=A0 =A077 =A0 =A03=0A=0A=A0=
=A0 =A077 =A0 =A04=0A=0A=A0=A0 =A077 =A0 =A05=0A=0A=A0=A0 =A078 =A0 =A01=0A=
=0A=A0=A0 =A078 =A0 =A02=0A=0A=A0=A0 =A078 =A0 =A03=0A=0A=A0=A0 =A078 =A0 =
=A04=0A=0A=A0=A0 =A078 =A0 =A05=0A=0A=A0=A0 =A079 =A0 =A01=0A=0A=A0=A0 =A07=
9 =A0 =A02=0A=0A=A0=A0 =A079 =A0 =A03=0A=0A=A0=A0 =A079 =A0 =A04=0A=0A=A0=
=A0 =A079 =A0 =A05=0A=A0Problem with the distance matrix.=0A=A0Error termin=
ation via Lnk1e in /home/sudip//g03/l202.exe at Sat Jul 10 09:53:54 =0A2010=
.=0A=A0Job cpu time: =A07 days 15 hours 34 minutes 57.9 seconds.=0ACan anyo=
ne please help me out?=0A=0AThanks in advance.=0A-- =0ARegards,=0ASubhadeep=
 Saha=0AC/O Dr.Rahul Banerjee=0AMaterials and Physical Chemistry Division=
=0ANational Chemical Laboratory=0ADr. Homi Bhabha Road=0APune:411008=0AMaha=
rasthra=0AIndia=0APh:+91-20-2590-2387=0A=A0 =A0=A0 +91-20-2590-2535=0A=A0 =
=A0=A0 +91-20-2590-2598=0A=0A=0A=0A      
--0-698036606-1278791172=:99795
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman, new york, times, serif;=
font-size:12pt"><DIV></DIV>=0A<DIV>Dear S.</DIV>=0A<DIV>&nbsp;</DIV>=0A<DIV=
>Most likely the coordinates you are using as&nbsp;input came as fractional=
 coordinates&nbsp;(fractions of each crystallographic axes) but Gaussian wo=
rks with Angstroms. Try using a crystallography program to convert the unit=
s to either a z-matrix or to&nbsp;cartesian coordinates (such programs are =
Mercury or Plato)&nbsp;Im not sure if openbabel is suitable for this but it=
s worth to look at. </DIV>=0A<DIV>If your problem is not related to the uni=
ts then try checking if&nbsp;your file is including some dummy or unresolve=
d atoms which could lead to close contacts&nbsp;between spurious atoms. If =
you find these then you just have to delete them and procede with your calc=
ulations</DIV>=0A<DIV>&nbsp;</DIV>=0A<DIV>hope it helps</DIV>=0A<DIV>&nbsp;=
</DIV>=0A<DIV>&nbsp;</DIV>=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>Joaquin Barroso-Flores, Ph. D=
.<BR>Centro Conjunto de Investigacion en Quimica Sustentable<BR>Instituto d=
e Quimica<BR>UNAM =0A<DIV></DIV><BR>=0A<DIV>-&gt; <A href=3D"http://joaquin=
barroso.wordpress.com">http://joaquinbarroso.wordpress.com</A></DIV><BR><BR=
>=0A<DIV>joaquin.barroso''a''gmail.com </DIV><BR><BR>=0A<DIV>"Blogastronom=
=EDa": http://joaquinbarroso.blogspot.com <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 =0A<DIV><BR=
></DIV>=0A<DIV style=3D"FONT-FAMILY: times new roman, new york, times, seri=
f; FONT-SIZE: 12pt"><BR>=0A<DIV style=3D"FONT-FAMILY: times new roman, new =
york, times, serif; FONT-SIZE: 12pt"><FONT size=3D2 face=3DTahoma>=0A<HR SI=
ZE=3D1>=0A<B><SPAN style=3D"FONT-WEIGHT: bold">De:</SPAN></B> SUBHADEEP SAH=
A saha.subhadeep..gmail.com &lt;owner-chemistry],[ccl.net&gt;<BR><B><SPAN sty=
le=3D"FONT-WEIGHT: bold">Para:</SPAN></B> "Flores, Joaquin Barroso =
" &lt;joaco_barroso],[yahoo.com&gt;<BR><B><SPAN style=3D"FONT-WEIGHT: bold">E=
nviado:</SPAN></B> s=E1bado, 10 de julio, 2010 10:08:27<BR><B><SPAN style=
=3D"FONT-WEIGHT: bold">Asunto:</SPAN></B> CCL:G: error message in g03<BR></=
FONT><BR>Dear all, =0A<DIV>I am optimizing a structure(containing 93 atoms =
having Mg,O,C,H) obtained from crystallographic data. The input line is,</D=
IV>=0A<DIV>#opt=3Dmodredundat b3lyp/6-31g geom=3Dconnectivity</DIV>=0A<DIV>=
<BR></DIV>=0A<DIV>Now it is showing an error,</DIV>=0A<DIV><BR></DIV>=0A<DI=
V>=0A<DIV>&nbsp;Small interatomic distances encountered:</DIV>=0A<DIV>&nbsp=
;&nbsp; &nbsp;76 &nbsp; &nbsp;1</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp;=
 &nbsp;76 &nbsp; &nbsp;2</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;=
76 &nbsp; &nbsp;3</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;76 &nbs=
p; &nbsp;4</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;76 &nbsp; &nbs=
p;5</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;77 &nbsp; &nbsp;1</DI=
V>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;77 &nbsp; &nbsp;2</DIV>=0A<D=
IV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;77 &nbsp; &nbsp;3</DIV>=0A<DIV><BR>=
</DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;77 &nbsp; &nbsp;4</DIV>=0A<DIV><BR></DIV>=
=0A<DIV>&nbsp;&nbsp; &nbsp;77 &nbsp; &nbsp;5</DIV>=0A<DIV><BR></DIV>=0A<DIV=
>&nbsp;&nbsp; &nbsp;78 &nbsp; &nbsp;1</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;=
&nbsp; &nbsp;78 &nbsp; &nbsp;2</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; =
&nbsp;78 &nbsp; &nbsp;3</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;7=
8 &nbsp; &nbsp;4</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;78 &nbsp=
; &nbsp;5</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;79 &nbsp; &nbsp=
;1</DIV>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;79 &nbsp; &nbsp;2</DIV=
>=0A<DIV><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;79 &nbsp; &nbsp;3</DIV>=0A<DI=
V><BR></DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;79 &nbsp; &nbsp;4</DIV>=0A<DIV><BR><=
/DIV>=0A<DIV>&nbsp;&nbsp; &nbsp;79 &nbsp; &nbsp;5</DIV>=0A<DIV>&nbsp;Proble=
m with the distance matrix.</DIV>=0A<DIV>&nbsp;Error termination via Lnk1e =
in /home/sudip//g03/l202.exe at Sat Jul 10 09:53:54 2010.</DIV>=0A<DIV>&nbs=
p;Job cpu time: &nbsp;7 days 15 hours 34 minutes 57.9 seconds.</DIV>=0A<DIV=
><BR></DIV>Can anyone please help me out?</DIV>=0A<DIV><BR></DIV>=0A<DIV>Th=
anks in advance.<BR>-- <BR>Regards,<BR>Subhadeep Saha<BR>C/O Dr.Rahul Baner=
jee<BR>Materials and Physical Chemistry Division<BR>National Chemical Labor=
atory<BR>Dr. Homi Bhabha Road<BR>Pune:411008<BR>Maharasthra<BR>India<BR>Ph:=
+91-20-2590-2387<BR>&nbsp; &nbsp;&nbsp; +91-20-2590-2535<BR>&nbsp; &nbsp;&n=
bsp; +91-20-2590-2598<BR></DIV></DIV></DIV></DIV></div><br>=0A=0A=0A=0A    =
  &nbsp;</body></html>
--0-698036606-1278791172=:99795--