From owner-chemistry@ccl.net Tue Nov  8 08:54:00 2011
From: "Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45837-111108040416-21447-gwXdYYTne+nM6r235VBnnQ .. server.ccl.net>
X-Original-From: "Peter Damian Jarowski" <p.d.jarowski###surrey.ac.uk>
Date: Tue, 8 Nov 2011 04:04:05 -0500


Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk]
Dear CClers:

I was brought up with Gaussian as my main computational chemistry software package during my Ph. 
D. and postdoc. Now I am an independent and can no longer afford it. So obviously I have been 
investigating all kinds of freeware developed by academics. I want to do something very simple that 
Gaussian could get done in 20 minutes but have not found a stable implementation of it in any 
software package yet. I simply want to do a semi-empirical relaxed surface scan of a dihedral and a 
bond length to generate a 2D surface. I have installed NWChem/python, GAMESS, and Firefly. 
Apparently NWChem and GAMESS can not do this kind of thing and Firefly does not have the right 
implementation as of yet but will in version 8.0. I looked through the manuals of Q-chem and mopac 
and there appears to be no implementation there either. Turbomole might do it, but it looks 
complicated and its proprietary anyway. 

Any suggestions as to some freeware that can do this kind of thing easily and with stability. I am tired 
of learning the nuances of each program's input file only to find that it doesn't really do what I want to 
do.

Thanks,

P.S. Gaussian is a robust program, but what I have found is that many of these other programs seem 
faster. Kudos. I appreciate the effort of the developers and I look forward to continuing developments.


From owner-chemistry@ccl.net Tue Nov  8 09:29:00 2011
From: "Vel Murugan G murugan4chemistry],[gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT calculation for a metal complex
Message-Id: <-45838-111108090238-21689-2HvhIEUMNt6hhT6fjhJV6w:server.ccl.net>
X-Original-From: "Vel Murugan G" <murugan4chemistry]-[gmail.com>
Date: Tue, 8 Nov 2011 09:02:34 -0500


Sent to CCL by: "Vel Murugan G" [murugan4chemistry_+_gmail.com]
Dear CClers

 I am doing a TDDFT calculation for a metal complex using the gen b3lyp (lanl2dz for metal and 6-31g* for remaining atoms) optimized geometry. The calculation ended with the following message.

 Spurious integrated density or basis function:
 NE= 384 NElCor=    0 El error=2.70D+01 rel=7.03D-02 Tolerance=1.00D-03
 Shell     6     absolute error=6.22D-10              Tolerance=1.20D-02
 Shell     2       signed error=5.59D-13              Tolerance=1.00D-01
 Inaccurate quadrature in CalDSu.
 Error termination via Lnk1e in C:\G03W\l801.exe at Tue Nov 08 00:09:06 2011

 My input file keywords are as follows:

 #p td=(nstates=10) b3lyp gen pseudo=read scf=(maxcyc=400) 

 Please suggest me the solution.

 Thanks in advance.
 Velmurugan G


From owner-chemistry@ccl.net Tue Nov  8 10:03:00 2011
From: "Adam Kubas ad.kubas(0)gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45839-111108093116-21001-WE2mu+tJVM9GNR4648WXaA*server.ccl.net>
X-Original-From: Adam Kubas <ad.kubas|-|gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Tue, 8 Nov 2011 15:31:05 +0100
MIME-Version: 1.0


Sent to CCL by: Adam Kubas [ad.kubas#,#gmail.com]
Dear Peter,

I think ORCA can do this job:
http://www.thch.uni-bonn.de/tc/orca/

Adam Kubas


From owner-chemistry@ccl.net Tue Nov  8 10:38:00 2011
From: "=?Windows-1252?Q?J=FCrgen_Gr=E4fenstein?= jurgen===chem.gu.se" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT calculation for a metal complex
Message-Id: <-45840-111108100054-16806-HkmEub7IhojocbVikFbplg[-]server.ccl.net>
X-Original-From: =?Windows-1252?Q?J=FCrgen_Gr=E4fenstein?= <jurgen]~[chem.gu.se>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="Windows-1252"
Date: Tue, 8 Nov 2011 15:58:45 +0100
MIME-Version: 1.0


Sent to CCL by: =?Windows-1252?Q?J=FCrgen_Gr=E4fenstein?= [jurgen,+,chem.gu.se]
Dear Velmurugan,

You may need to specify 

   Int=(Grid=UltraFine)

to increase accuracy in the numerical XC-energy integrations.

Best regards,
Jürgen 
________________________________________
> From: owner-chemistry+jurgen.grafenstein==chem.gu.se(!)ccl.net [owner-chemistry+jurgen.grafenstein==chem.gu.se(!)ccl.net] On Behalf Of Vel Murugan G murugan4chemistry],[gmail.com [owner-chemistry(!)ccl.net]
Sent: Tuesday, November 08, 2011 15:02
To: GrÀfenstein, JÌrgen 
Subject: CCL:G: TDDFT calculation for a metal complex

Sent to CCL by: "Vel Murugan G" [murugan4chemistry_+_gmail.com]
Dear CClers

 I am doing a TDDFT calculation for a metal complex using the gen b3lyp (lanl2dz for metal and 6-31g* for remaining atoms) optimized geometry. The calculation ended with the following message.

 Spurious integrated density or basis function:
 NE= 384 NElCor=    0 El error=2.70D+01 rel=7.03D-02 Tolerance=1.00D-03
 Shell     6     absolute error=6.22D-10              Tolerance=1.20D-02
 Shell     2       signed error=5.59D-13              Tolerance=1.00D-01
 Inaccurate quadrature in CalDSu.
 Error termination via Lnk1e in C:\G03W\l801.exe at Tue Nov 08 00:09:06 2011

 My input file keywords are as follows:

 #p td=(nstates=10) b3lyp gen pseudo=read scf=(maxcyc=400)

 Please suggest me the solution.

 Thanks in advance.
 Velmurugan Ghttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Tue Nov  8 11:13:01 2011
From: "G. Gopakumar gopakumar.gopinadhan%a%googlemail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45841-111108095529-11911-RSfF1FVInX/bKweCTc2DOA ~ server.ccl.net>
X-Original-From: "G. Gopakumar" <gopakumar.gopinadhan..googlemail.com>
Content-Type: multipart/alternative; boundary=00151758b1ccf2e33604b13a5a73
Date: Tue, 8 Nov 2011 15:54:58 +0100
MIME-Version: 1.0


Sent to CCL by: "G. Gopakumar" [gopakumar.gopinadhan!=!googlemail.com]
--00151758b1ccf2e33604b13a5a73
Content-Type: text/plain; charset=ISO-8859-1

Hi,

  If Gaussian can do it in 20 mnts, I suppose many other programs could
do it as well, some of them even will be faster. For a 2D surface, one can
simply do a series of constrained geometry optimizations (on the grid
points)
and export the energy data to gnuplot. You can simply write a shell script
to automate the whole calculation (this way at-least one knows what is
really
going on) As a free program, Gamess can do it! All other program packages
you mentioned could also do it. About robustness: well, it is a different
topic
in ccl and I better not comment on that ;-)

Best wishes

Gopakumar



On 8 November 2011 10:04, Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk
<owner-chemistry**ccl.net> wrote:

>
> Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk]
> Dear CClers:
>
> I was brought up with Gaussian as my main computational chemistry software
> package during my Ph.
> D. and postdoc. Now I am an independent and can no longer afford it. So
> obviously I have been
> investigating all kinds of freeware developed by academics. I want to do
> something very simple that
> Gaussian could get done in 20 minutes but have not found a stable
> implementation of it in any
> software package yet. I simply want to do a semi-empirical relaxed surface
> scan of a dihedral and a
> bond length to generate a 2D surface. I have installed NWChem/python,
> GAMESS, and Firefly.
> Apparently NWChem and GAMESS can not do this kind of thing and Firefly
> does not have the right
> implementation as of yet but will in version 8.0. I looked through the
> manuals of Q-chem and mopac
> and there appears to be no implementation there either. Turbomole might do
> it, but it looks
> complicated and its proprietary anyway.
>
> Any suggestions as to some freeware that can do this kind of thing easily
> and with stability. I am tired
> of learning the nuances of each program's input file only to find that it
> doesn't really do what I want to
> do.
>
> Thanks,
>
> P.S. Gaussian is a robust program, but what I have found is that many of
> these other programs seem
> faster. Kudos. I appreciate the effort of the developers and I look
> forward to continuing developments.>
>
>

--00151758b1ccf2e33604b13a5a73
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,<br><br>=A0 If Gaussian can do it in 20 mnts, I suppose many other progr=
ams could <br>do it as well, some of them even will be faster. For a 2D sur=
face, one can <br>simply do a series of constrained geometry optimizations =
(on the grid points) <br>
and export the energy data to gnuplot. You can simply write a shell script =
<br>to automate the whole calculation (this way at-least one knows what is =
really <br>going on) As a free program, Gamess can do it! All other program=
 packages <br>
you mentioned could also do it. About robustness: well, it is a different t=
opic <br>in ccl and I better not comment on that ;-)<br><br>Best wishes<br>=
<br>Gopakumar<br><br><br><br><div class=3D"gmail_quote">On 8 November 2011 =
10:04, Peter Damian Jarowski p.d.jarowski^^^<a href=3D"http://surrey.ac.uk"=
>surrey.ac.uk</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry**c=
cl.net">owner-chemistry**ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; borde=
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>
Sent to CCL by: &quot;Peter Damian Jarowski&quot; [p.d.jarowski _ <a href=
=3D"http://surrey.ac.uk" target=3D"_blank">surrey.ac.uk</a>]<br>
Dear CClers:<br>
<br>
I was brought up with Gaussian as my main computational chemistry software =
package during my Ph.<br>
D. and postdoc. Now I am an independent and can no longer afford it. So obv=
iously I have been<br>
investigating all kinds of freeware developed by academics. I want to do so=
mething very simple that<br>
Gaussian could get done in 20 minutes but have not found a stable implement=
ation of it in any<br>
software package yet. I simply want to do a semi-empirical relaxed surface =
scan of a dihedral and a<br>
bond length to generate a 2D surface. I have installed NWChem/python, GAMES=
S, and Firefly.<br>
Apparently NWChem and GAMESS can not do this kind of thing and Firefly does=
 not have the right<br>
implementation as of yet but will in version 8.0. I looked through the manu=
als of Q-chem and mopac<br>
and there appears to be no implementation there either. Turbomole might do =
it, but it looks<br>
complicated and its proprietary anyway.<br>
<br>
Any suggestions as to some freeware that can do this kind of thing easily a=
nd with stability. I am tired<br>
of learning the nuances of each program&#39;s input file only to find that =
it doesn&#39;t really do what I want to<br>
do.<br>
<br>
Thanks,<br>
<br>
P.S. Gaussian is a robust program, but what I have found is that many of th=
ese other programs seem<br>
faster. Kudos. I appreciate the effort of the developers and I look forward=
 to continuing developments.<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
<br<br=<br<br>
<br>
E-mail to subscribers: <a href=3D"mailto:CHEMISTRY**ccl.net">CHEMISTRY**ccl.n=
et</a> or use:<br>
 =A0 =A0 =A0<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" tar=
get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
<br>
E-mail to administrators: <a href=3D"mailto:CHEMISTRY-REQUEST**ccl.net">CHEM=
ISTRY-REQUEST**ccl.net</a> or use<br>
 =A0 =A0 =A0<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" tar=
get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
<br>
Subscribe/Unsubscribe:<br>
 =A0 =A0 =A0<a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target=
=3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br>
<br>
Before posting, check wait time at: <a href=3D"http://www.ccl.net" target=
=3D"_blank">http://www.ccl.net</a><br>
<br>
Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http://www.ccl.n=
et/jobs</a><br>
Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/confe=
rences/" target=3D"_blank">http://server.ccl.net/chemistry/announcements/co=
nferences/</a><br>
<br>
Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.sh=
tml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</=
a><br>
<br<br>
 =A0 =A0 =A0<a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">h=
ttp://www.ccl.net/spammers.txt</a><br>
<br>
RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" targe=
t=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
<br>
<br>
</blockquote></div><br><br clear=3D"all"><br>

--00151758b1ccf2e33604b13a5a73--


From owner-chemistry@ccl.net Tue Nov  8 11:48:00 2011
From: "=?utf-8?B?cHphcmFiYWRpcEBnbWFpbC5jb20=?= pzarabadip],[gmail.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL: =?utf-8?B?UmU6IENDTDpHOiAyRCBSZWxheGVkIFN1cmZhY2UgU2Nhbj8hPyE/IT8=?=
Message-Id: <-45842-111108100809-2233-PtGqq847BwM8mvu7ADtchQ/./server.ccl.net>
X-Original-From: "=?utf-8?B?cHphcmFiYWRpcEBnbWFpbC5jb20=?=" <pzarabadip ~ gmail.com>
Content-Type: multipart/alternative;
	boundary="----=_Part_0_1320764847986"
Date: Tue, 08 Nov 2011 18:37:27 +0330
MIME-Version: 1.0


Sent to CCL by: "=?utf-8?B?cHphcmFiYWRpcEBnbWFpbC5jb20=?=" [pzarabadip/./gmail.com]
------=_Part_0_1320764847986
Content-Type: text/plain;
	charset=utf-8
Content-Transfer-Encoding: base64
Content-Disposition: inline
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------=_Part_0_1320764847986
Content-Type: text/html;
	charset=utf-8
Content-Transfer-Encoding: base64
Content-Disposition: inline
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------=_Part_0_1320764847986--


From owner-chemistry@ccl.net Tue Nov  8 12:23:00 2011
From: "Jim Kress ccl_nospam]_[kressworks.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45843-111108105010-27493-EMJEADdNSq4KTKuHGyzsGg:server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam _ kressworks.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Tue, 8 Nov 2011 10:49:58 -0500
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam(-)kressworks.com]
In what sense can Firefly not do the 2D relaxed PES?  I have used the
RSURFACE keyword to do these.  What are you unable to do?

Also, be care when commenting on Gaussian comparisons with other programs.
They will take action against you if you do this and they can find a way to
act against you.  They have an extensive history of this type of boorish
behavior.

Jim

> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com---ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com---ccl.net] On Behalf
> Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk
> Sent: Tuesday, November 08, 2011 4:04 AM
> To: Kress, Jim 
> Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
> 
> 
> Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk] Dear
> CClers:
> 
> I was brought up with Gaussian as my main computational chemistry
> software package during my Ph.
> D. and postdoc. Now I am an independent and can no longer afford it. So
> obviously I have been investigating all kinds of freeware developed by
> academics. I want to do something very simple that Gaussian could get done
> in 20 minutes but have not found a stable implementation of it in any
> software package yet. I simply want to do a semi-empirical relaxed surface
> scan of a dihedral and a bond length to generate a 2D surface. I have
installed
> NWChem/python, GAMESS, and Firefly.
> Apparently NWChem and GAMESS can not do this kind of thing and Firefly
> does not have the right implementation as of yet but will in version 8.0.
I
> looked through the manuals of Q-chem and mopac and there appears to be
> no implementation there either. Turbomole might do it, but it looks
> complicated and its proprietary anyway.
> 
> Any suggestions as to some freeware that can do this kind of thing easily
and
> with stability. I am tired of learning the nuances of each program's input
file
> only to find that it doesn't really do what I want to do.
> 
> Thanks,
> 
> P.S. Gaussian is a robust program, but what I have found is that many of
> these other programs seem faster. Kudos. I appreciate the effort of the
> developers and I look forward to continuing developments.>


From owner-chemistry@ccl.net Tue Nov  8 12:58:00 2011
From: "Ken Butenhof Ken.Butenhof[]accelrys.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45844-111108105214-29563-q/2dzDmchTYf9CTnWcad8g!A!server.ccl.net>
X-Original-From: Ken Butenhof <Ken.Butenhof~~accelrys.com>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Tue, 8 Nov 2011 07:51:32 -0800
MIME-Version: 1.0


Sent to CCL by: Ken Butenhof [Ken.Butenhof[A]accelrys.com]
I have had good luck doing exactly this using the beta version of Firefly (v 8).  I'm not sure how far away this is from final release but you may want to contact Alex Granovsky for availability.  gran##classic.chem.msu.su


-----Original Message-----
> From: owner-chemistry+kenb==accelrys.com##ccl.net [mailto:owner-chemistry+kenb==accelrys.com##ccl.net] On Behalf Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk
Sent: Tuesday, November 08, 2011 4:04 AM
To: Ken Butenhof
Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?


Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk] Dear CClers:

I was brought up with Gaussian as my main computational chemistry software package during my Ph. 
D. and postdoc. Now I am an independent and can no longer afford it. So obviously I have been investigating all kinds of freeware developed by academics. I want to do something very simple that Gaussian could get done in 20 minutes but have not found a stable implementation of it in any software package yet. I simply want to do a semi-empirical relaxed surface scan of a dihedral and a bond length to generate a 2D surface. I have installed NWChem/python, GAMESS, and Firefly. 
Apparently NWChem and GAMESS can not do this kind of thing and Firefly does not have the right implementation as of yet but will in version 8.0. I looked through the manuals of Q-chem and mopac and there appears to be no implementation there either. Turbomole might do it, but it looks complicated and its proprietary anyway. 

Any suggestions as to some freeware that can do this kind of thing easily and with stability. I am tired of learning the nuances of each program's input file only to find that it doesn't really do what I want to do.

Thanks,

P.S. Gaussian is a robust program, but what I have found is that many of these other programs seem faster. Kudos. I appreciate the effort of the developers and I look forward to continuing developments.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Tue Nov  8 13:33:00 2011
From: "Andrei Potapov asp99\a/yandex.ru" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45845-111108113828-29386-0T/10aKR91ITypyo7sFl7A[-]server.ccl.net>
X-Original-From: Andrei Potapov <asp99!=!yandex.ru>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=koi8-r
Date: Tue, 08 Nov 2011 20:38:18 +0400
MIME-Version: 1.0


Sent to CCL by: Andrei Potapov [asp99[a]yandex.ru]
Unfortunately, it can't. I came across the same problem recently - relaxed surface scans with 2 or more coordinates and could not find the right software. ORCA can only scan one coordinate in one job. The solution could be creatig a series of job files with different values for one coordinate and scaning the other. But if more than 2 coordinates have to be scaned the number of files to be manually processed becomes to large.
Hope someone will suggest a freeware tool for cordinate scans.

Andrei

08.11.2011, 18:31, "Adam Kubas ad.kubas(0)gmail.com" <owner-chemistry[A]ccl.net>:
> Sent to CCL by: Adam Kubas [ad.kubas#,#gmail.com]
> Dear Peter,
>
> I think ORCA can do this job:
> http://www.thch.uni-bonn.de/tc/orca/
>
> Adam Kubas> ššššššhttp://www.ccl.net/cgi-bin/ccl/send_ccl_message> ššššššhttp://www.ccl.net/cgi-bin/ccl/send_ccl_message> ššššššhttp://www.ccl.net/chemistry/sub_unsub.shtml> ššššššhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Tue Nov  8 14:08:01 2011
From: "Billy McCann bwm0005 : tigermail.auburn.edu" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: Manual Work out
Message-Id: <-45846-111108111332-25829-Ytgnc2ok7/q3WsmzsFq7Ug!A!server.ccl.net>
X-Original-From: Billy McCann <bwm0005#,#tigermail.auburn.edu>
Content-Language: en-US
Content-Type: multipart/alternative;
	boundary="_000_9190392422E486449F1E15C0A122B1F109FFF622CH1PRD0202MB114_"
Date: Tue, 8 Nov 2011 16:13:13 +0000
MIME-Version: 1.0


Sent to CCL by: Billy McCann [bwm0005**tigermail.auburn.edu]
--_000_9190392422E486449F1E15C0A122B1F109FFF622CH1PRD0202MB114_
Content-Type: text/plain; charset="utf-8"
Content-Transfer-Encoding: base64
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--_000_9190392422E486449F1E15C0A122B1F109FFF622CH1PRD0202MB114_
Content-Type: text/html; charset="utf-8"
Content-Transfer-Encoding: base64

PGh0bWwgeG1sbnM6dj0idXJuOnNjaGVtYXMtbWljcm9zb2Z0LWNvbTp2bWwiIHhtbG5zOm89InVy
bjpzY2hlbWFzLW1pY3Jvc29mdC1jb206b2ZmaWNlOm9mZmljZSIgeG1sbnM6dz0idXJuOnNjaGVt
YXMtbWljcm9zb2Z0LWNvbTpvZmZpY2U6d29yZCIgeG1sbnM6bT0iaHR0cDovL3NjaGVtYXMubWlj
cm9zb2Z0LmNvbS9vZmZpY2UvMjAwNC8xMi9vbW1sIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcv
VFIvUkVDLWh0bWw0MCI+DQo8aGVhZD4NCjxtZXRhIGh0dHAtZXF1aXY9IkNvbnRlbnQtVHlwZSIg
Y29udGVudD0idGV4dC9odG1sOyBjaGFyc2V0PXV0Zi04Ij4NCjxtZXRhIG5hbWU9IkdlbmVyYXRv
ciIgY29udGVudD0iTWljcm9zb2Z0IFdvcmQgMTIgKGZpbHRlcmVkIG1lZGl1bSkiPg0KPHN0eWxl
PjwhLS0NCi8qIEZvbnQgRGVmaW5pdGlvbnMgKi8NCkBmb250LWZhY2UNCgl7Zm9udC1mYW1pbHk6
Ik1TIEdvdGhpYyI7DQoJcGFub3NlLTE6MiAxMSA2IDkgNyAyIDUgOCAyIDQ7fQ0KQGZvbnQtZmFj
ZQ0KCXtmb250LWZhbWlseTpNaW5nTGlVOw0KCXBhbm9zZS0xOjIgMiA1IDkgMCAwIDAgMCAwIDA7
fQ0KQGZvbnQtZmFjZQ0KCXtmb250LWZhbWlseToiQ2FtYnJpYSBNYXRoIjsNCglwYW5vc2UtMToy
IDQgNSAzIDUgNCA2IDMgMiA0O30NCkBmb250LWZhY2UNCgl7Zm9udC1mYW1pbHk6Q2FsaWJyaTsN
CglwYW5vc2UtMToyIDE1IDUgMiAyIDIgNCAzIDIgNDt9DQpAZm9udC1mYWNlDQoJe2ZvbnQtZmFt
aWx5OlRhaG9tYTsNCglwYW5vc2UtMToyIDExIDYgNCAzIDUgNCA0IDIgNDt9DQpAZm9udC1mYWNl
DQoJe2ZvbnQtZmFtaWx5OiJcQE1pbmdMaVUiOw0KCXBhbm9zZS0xOjIgMiA1IDkgMCAwIDAgMCAw
IDA7fQ0KQGZvbnQtZmFjZQ0KCXtmb250LWZhbWlseToiXEBNUyBHb3RoaWMiOw0KCXBhbm9zZS0x
OjIgMTEgNiA5IDcgMiA1IDggMiA0O30NCi8qIFN0eWxlIERlZmluaXRpb25zICovDQpwLk1zb05v
cm1hbCwgbGkuTXNvTm9ybWFsLCBkaXYuTXNvTm9ybWFsDQoJe21hcmdpbjowaW47DQoJbWFyZ2lu
LWJvdHRvbTouMDAwMXB0Ow0KCWZvbnQtc2l6ZToxMi4wcHQ7DQoJZm9udC1mYW1pbHk6IlRpbWVz
IE5ldyBSb21hbiIsInNlcmlmIjt9DQphOmxpbmssIHNwYW4uTXNvSHlwZXJsaW5rDQoJe21zby1z
dHlsZS1wcmlvcml0eTo5OTsNCgljb2xvcjpibHVlOw0KCXRleHQtZGVjb3JhdGlvbjp1bmRlcmxp
bmU7fQ0KYTp2aXNpdGVkLCBzcGFuLk1zb0h5cGVybGlua0ZvbGxvd2VkDQoJe21zby1zdHlsZS1w
cmlvcml0eTo5OTsNCgljb2xvcjpwdXJwbGU7DQoJdGV4dC1kZWNvcmF0aW9uOnVuZGVybGluZTt9
DQpzcGFuLkVtYWlsU3R5bGUxOA0KCXttc28tc3R5bGUtdHlwZTpwZXJzb25hbC1yZXBseTsNCglm
b250LWZhbWlseToiQ2FsaWJyaSIsInNhbnMtc2VyaWYiOw0KCWNvbG9yOmJsYWNrO30NCi5Nc29D
aHBEZWZhdWx0DQoJe21zby1zdHlsZS10eXBlOmV4cG9ydC1vbmx5Ow0KCWZvbnQtc2l6ZToxMC4w
cHQ7fQ0KQHBhZ2UgV29yZFNlY3Rpb24xDQoJe3NpemU6OC41aW4gMTEuMGluOw0KCW1hcmdpbjox
LjBpbiAxLjBpbiAxLjBpbiAxLjBpbjt9DQpkaXYuV29yZFNlY3Rpb24xDQoJe3BhZ2U6V29yZFNl
Y3Rpb24xO30NCi0tPjwvc3R5bGU+PCEtLVtpZiBndGUgbXNvIDldPjx4bWw+DQo8bzpzaGFwZWRl
ZmF1bHRzIHY6ZXh0PSJlZGl0IiBzcGlkbWF4PSIxMDI2IiAvPg0KPC94bWw+PCFbZW5kaWZdLS0+
PCEtLVtpZiBndGUgbXNvIDldPjx4bWw+DQo8bzpzaGFwZWxheW91dCB2OmV4dD0iZWRpdCI+DQo8
bzppZG1hcCB2OmV4dD0iZWRpdCIgZGF0YT0iMSIgLz4NCjwvbzpzaGFwZWxheW91dD48L3htbD48
IVtlbmRpZl0tLT4NCjwvaGVhZD4NCjxib2R5IGxhbmc9IkVOLVVTIiBsaW5rPSJibHVlIiB2bGlu
az0icHVycGxlIj4NCjxkaXYgY2xhc3M9IldvcmRTZWN0aW9uMSI+DQo8cCBjbGFzcz0iTXNvTm9y
bWFsIj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjExLjBwdDtmb250LWZhbWlseTomcXVvdDtDYWxp
YnJpJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDs7Y29sb3I6YmxhY2siPlRoYW5rIHlvdSBm
b3IgcG9zdGluZyB0aGlzLCBKdW4uJm5ic3A7Jm5ic3A7DQo8bzpwPjwvbzpwPjwvc3Bhbj48L3A+
DQo8cCBjbGFzcz0iTXNvTm9ybWFsIj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjExLjBwdDtmb250
LWZhbWlseTomcXVvdDtDYWxpYnJpJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDs7Y29sb3I6
YmxhY2siPjxvOnA+Jm5ic3A7PC9vOnA+PC9zcGFuPjwvcD4NCjxkaXY+DQo8cCBjbGFzcz0iTXNv
Tm9ybWFsIiBzdHlsZT0idGV4dC1hdXRvc3BhY2U6bm9uZSI+PHNwYW4gc3R5bGU9ImZvbnQtc2l6
ZToxMS4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7Q2FsaWJyaSZxdW90OywmcXVvdDtzYW5zLXNlcmlm
JnF1b3Q7O2NvbG9yOmJsYWNrIj7RutG60brRutG60brRutG60brRutG60brRutG60brRutG60brR
ujxvOnA+PC9vOnA+PC9zcGFuPjwvcD4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiPjxzcGFuIHN0eWxl
PSJmb250LXNpemU6MTEuMHB0O2ZvbnQtZmFtaWx5OiZxdW90O0NhbGlicmkmcXVvdDssJnF1b3Q7
c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+QmlsbHkgV2F5bmUgTWNDYW5uJm5ic3A7Jm5i
c3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7DQo8bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8cCBj
bGFzcz0iTXNvTm9ybWFsIj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjExLjBwdDtmb250LWZhbWls
eTomcXVvdDtDYWxpYnJpJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDs7Y29sb3I6YmxhY2si
PkFjZXZlZG8gUmVzZWFyY2g8bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8cCBjbGFzcz0iTXNvTm9y
bWFsIj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjExLjBwdDtmb250LWZhbWlseTomcXVvdDtDYWxp
YnJpJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDs7Y29sb3I6YmxhY2siPkF1YnVybiBVbml2
ZXJzaXR5LCBBbGFiYW1hPG86cD48L286cD48L3NwYW4+PC9wPg0KPHAgY2xhc3M9Ik1zb05vcm1h
bCI+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMS4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7Q2FsaWJy
aSZxdW90OywmcXVvdDtzYW5zLXNlcmlmJnF1b3Q7O2NvbG9yOmJsYWNrIj5PZmZpY2UgIyA9IDMz
NC04NDQtNjk0ODxvOnA+PC9vOnA+PC9zcGFuPjwvcD4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiPjxz
cGFuIHN0eWxlPSJmb250LXNpemU6MTEuMHB0O2ZvbnQtZmFtaWx5OiZxdW90O0NhbGlicmkmcXVv
dDssJnF1b3Q7c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+0brRutG60brRutG60brRutG6
0brRutG60brRutG60brRutG60bo8L3NwYW4+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMS4wcHQ7
Zm9udC1mYW1pbHk6JnF1b3Q7Q2FsaWJyaSZxdW90OywmcXVvdDtzYW5zLXNlcmlmJnF1b3Q7O2Nv
bG9yOmJsYWNrIj48bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxwIGNsYXNzPSJNc29O
b3JtYWwiPjxzcGFuIHN0eWxlPSJmb250LXNpemU6MTEuMHB0O2ZvbnQtZmFtaWx5OiZxdW90O0Nh
bGlicmkmcXVvdDssJnF1b3Q7c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+PG86cD4mbmJz
cDs8L286cD48L3NwYW4+PC9wPg0KPGRpdj4NCjxkaXYgc3R5bGU9ImJvcmRlcjpub25lO2JvcmRl
ci10b3A6c29saWQgI0I1QzRERiAxLjBwdDtwYWRkaW5nOjMuMHB0IDBpbiAwaW4gMGluIj4NCjxw
IGNsYXNzPSJNc29Ob3JtYWwiPjxiPjxzcGFuIHN0eWxlPSJmb250LXNpemU6MTAuMHB0O2ZvbnQt
ZmFtaWx5OiZxdW90O1RhaG9tYSZxdW90OywmcXVvdDtzYW5zLXNlcmlmJnF1b3Q7Ij5Gcm9tOjwv
c3Bhbj48L2I+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7
VGFob21hJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDsiPiBvd25lci1jaGVtaXN0cnkmIzQz
O2J3bTAwMDU9PWF1YnVybi5lZHVAY2NsLm5ldCBbbWFpbHRvOm93bmVyLWNoZW1pc3RyeSYjNDM7
YndtMDAwNT09YXVidXJuLmVkdUBjY2wubmV0XQ0KPGI+T24gQmVoYWxmIE9mIDwvYj5KdW4gWmhh
bmcgY29vbHJhaW5ib3deLV55YWhvby5jbjxicj4NCjxiPlNlbnQ6PC9iPiBUaHVyc2RheSwgTm92
ZW1iZXIgMDMsIDIwMTEgNzoyNiBQTTxicj4NCjxiPlRvOjwvYj4gQmlsbHkgTWNDYW5uPGJyPg0K
PGI+U3ViamVjdDo8L2I+IENDTDogTWFudWFsIFdvcmsgb3V0PG86cD48L286cD48L3NwYW4+PC9w
Pg0KPC9kaXY+DQo8L2Rpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiPjxvOnA+Jm5ic3A7PC9vOnA+
PC9wPg0KPGRpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3Vu
ZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj5IZWxsbyBTYW5qYXk6PG86cD48L286
cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9
ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+Jm5ic3A7PG86cD48
L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5
bGU9ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+SGVyZSBpcyBh
IHR1dG9yaWFsIGJ5IG1lLiBJdCBpcyBhIHF1aWV0IGRldGFpbGVkIG1hdGVyaWFsIG9uICZxdW90
O2hhbmQgd29ya2luZyZxdW90OyBxdWFudHVtIGNoZW1pY2FsIGNvbXB1dGF0aW9uIG9mIEgyLCBp
bmNsdWRpbmcgUkhGLCBDSSwgTVAyLCBERlQsIENDLCBUREhGPG86cD48L286cD48L3NwYW4+PC9w
Pg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9ImJhY2tncm91bmQ6
d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+YW5kIGdlb21ldHJ5IG9wdGltaXphdGlv
biZuYnNwO2luIG1pbmltYWwgYmFzaXMgc2V0LiBNb3Jlb3ZlciwgYSBGb3J0cmFuIGNvZGUgaXMg
YXZhaWxhYmxlIHdpdGggaXQuIEkgaG9wZSBpdCBjYW4gaGVscCB5b3UuDQo8bzpwPjwvbzpwPjwv
c3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFj
a2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj4mbmJzcDs8bzpwPjwvbzpw
Pjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0i
YmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj5kb3dubG9hZDoNCjxh
IGhyZWY9Imh0dHA6Ly8yMDIuMTEzLjIzMS4xMTcvc29mdHdhcmUvSDJNT0RFTF9kaXN0LnJhciI+
aHR0cDovLzIwMi4xMTMuMjMxLjExNy9zb2Z0d2FyZS9IMk1PREVMX2Rpc3QucmFyPC9hPjxvOnA+
PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0
eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPiZuYnNwOzxv
OnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwi
IHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPkNvbnRl
bnQ6PG86cD48L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05v
cm1hbCIgc3R5bGU9ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+
Jm5ic3A7PG86cD48L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1z
b05vcm1hbCIgc3R5bGU9ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFj
ayI+JnF1b3Q7PGEgaHJlZj0iaHR0cDovL2NuLm1nMjEubWFpbC55YWhvby5jb20vc29mdHdhcmUv
SDJNT0RFTF9kaXN0LnJhciI+PHNwYW4gc3R5bGU9ImNvbG9yOiMwMDY2Q0MiPlU8L3NwYW4+PHNw
YW4gc3R5bGU9ImNvbG9yOiMwMDY2Q0MiPm5kZXJzdGFuZGluZyBRdWFudHVtIENoZW1pc3RyeSBm
cm9tIEg8L3NwYW4+PHN1Yj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjE4LjBwdDtjb2xvcjojMDA2
NkNDIj4yPC9zcGFuPjwvc3ViPjxzcGFuIHN0eWxlPSJjb2xvcjojMDA2NkNDIj4NCiBNb2RlbDwv
c3Bhbj48L2E+JnF1b3Q7Jm5ic3A7PG86cD48L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8ZGl2
Pg0KPHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0
eWxlPSJjb2xvcjpibGFjayI+MSBNb2RlbCBEZXNjcmlwdGlvbiAzPGJyPg0KMiBNb2xlY3VsYXIg
SW50ZWdyYWwgQ29tcHV0YXRpb24gNDxicj4NCjMgU2luZ2xlIENvbmd1cmF0aW9uIFJIRiBDb21w
dXRhdGlvbiA2PGJyPg0KMy4xIFByYWN0aWNhbCBSSEYgQ29tcHV0YXRpb24gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gNjxicj4NCjMuMiBFbGVjdHJvbmljIFN0YXRl
cyAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiA4
PGJyPg0KMy4zIE1vbGVjdWxhciBPcmJpdGFscyAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gODxicj4NCjMuNCBFbGVjdHJvbiBEZW5zaXR5IC4gLiAu
IC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIDEwPGJyPg0K
My41IENvbXBvbmVudCBBbmFseXNpcyBvZiBXYXZlIEZ1bmN0aW9uIC4gLiAuIC4gLiAuIC4gLiAu
IC4gLiAuIC4gLiAuIDEwPGJyPg0KMy42IFRoZSBEaXNzb2NpYXRpb24gTGltaXQgb2YgUkhGIFdh
dmUgRnVuY3Rpb24gLiAuIC4gLiAuIC4gLiAuIC4gLiAxMTxicj4NCjMuNyBUaGUgU3RhYmlsaXR5
IG9mIFJIRiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAu
IDEzPGJyPg0KNCBDSSBDb21wdXRhdGlvbjogTmFpdmUgQXBwcm9hY2ggMTU8YnI+DQo0LjEgUHJh
Y3RpY2FsIENvbXB1dGF0aW9uIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIDE1PGJyPg0KNC4yIERpc3NvY2lhdGlvbiBMaW1pdCAuIC4gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gMTc8YnI+DQo0LjMgQ29tcG9uZW50
IEFuYWx5c2lzIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAu
IC4gMTg8YnI+DQo0LjQgQ29ycmVsYXRpb24gRWVjdHMgLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIDE4PGJyPg0KNC41IFBvcHVsYXRpb24gQW5hbHlz
aXMgLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAxOTxi
cj4NCjUgQWRpYWJhdGljIFN0YXRlcyBhbmQgTm9uY3Jvc3NpbmcgUHJpbmNpcGxlIDIwPGJyPg0K
NiBDSSBDb21wdXRhdGlvbjogR1VHQSBBcHByb2FjaCAyMTxicj4NCjYuMSBTaGF2aXR0IEdyYXBo
IC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4g
LiAyMTxvOnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29O
b3JtYWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2si
PjYuMiBEYXZpZHNvbiBEaWFnb25pemF0aW9uIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAu
IC4gLiAuIC4gLiAuIC4gLiAyMjxicj4NCjcgUGVydHVyYmF0aW9uIE1ldGhvZDogTVAyIDIzPGJy
Pg0KNy4xIFBlcnR1cmJhdGlvbiBFeHBhbnNpb24gb2YgQWNjdXJhdGUgRW5lcmd5IC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAuIDIzPGJyPg0KNy4yIENvbnZlcmdlbmN5IC4gLiAuIC4gLiAuIC4gLiAu
IC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAyNDxicj4NCjggQ291cGxl
ZCBDbHVzdGVyIENvbXB1dGF0aW9uIDI1PGJyPg0KOC4xIFByYWN0aWNhbCBDb21wdXRhdGlvbiAu
IC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAyNTxicj4NCjgu
MiBDb25uZWN0aW9uIGJldHdlZW4gRkNJIGFuZCBDQyAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAu
IC4gLiAuIC4gLiAyNTxicj4NCjkgT3B0aW1pemF0aW9uIGFuZCBGcmVxdWVuY3kgQW5hbHlzaXMg
b2YgUEVTIDI2PGJyPg0KOS4xIFJIRiBQRVMgQW5hbHlzaXMgLiAuIC4gLiAuIC4gLiAuIC4gLiAu
IC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIDI2PGJyPg0KOS4yIEdlbmVyYWwgUEVTIEFu
YWx5c2lzIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIDI2
PGJyPg0KMTAgR3JvdW5kIFN0YXRlIERGVCBDb21wdXRhdGlvbiAyODxicj4NCjExIFRpbWUtZGVw
ZW5kZW50IERGVCBjb21wdXRhdGlvbiAyOTxicj4NCjExLjEgUHJhY3RpY2FsIENvbXB1dGF0aW9u
IC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIDI5PGJyPg0K
MTEuMiBDb21wYXJpbmcgV2l0aCBEaXJlY3QgU0NGIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAzMTxicj4NCjEyIEdBTUVTUyBhbmQgSDJNT0RFTCBcTWFudWFsJnF1b3Q7
IDMxPGJyPg0KMTIuMSBDaGVja2luZyBieSBHQU1FU1MgLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4g
LiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gMzE8YnI+DQoxMi4yIEgyTU9ERUwgXE1hbnVhbCZxdW90
OyAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAuIC4gLiAzMjxvOnA+
PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0
eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPiZuYnNwOzxv
OnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwi
IHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPiZuYnNw
OzxvOnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3Jt
YWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPiZu
YnNwOzxvOnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29O
b3JtYWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2si
Pi0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t
LS0tLS0tLS08YnI+DQpKdW4gWmhhbmcgKGNvb2xyYWluYm93fn55YWhvby5jbik8YnI+DQpDb21w
dXRhdGlvbmFsIENoZW1pc3RyeSBHcm91cDxicj4NCk5vLjk0LCBXZWlqaW5sdTxicj4NCk5hbmth
aSBVbml2ZXJzaXR5IDxicj4NClRpYW5qaW4sIENoaW5hPG86cD48L286cD48L3NwYW4+PC9wPg0K
PC9kaXY+DQo8ZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJtYXJnaW4t
Ym90dG9tOjEyLjBwdDtiYWNrZ3JvdW5kOndoaXRlIj48Yj48c3BhbiBzdHlsZT0iZm9udC1zaXpl
OjEwLjBwdDtmb250LWZhbWlseTpNaW5nTGlVO2NvbG9yOmJsYWNrIj7lj5E8L3NwYW4+PC9iPjxi
PjxzcGFuIHN0eWxlPSJmb250LXNpemU6MTAuMHB0O2ZvbnQtZmFtaWx5OiZxdW90O01TIEdvdGhp
YyZxdW90Oztjb2xvcjpibGFjayI+5Lu25Lq677yaPC9zcGFuPjwvYj48c3BhbiBzdHlsZT0iZm9u
dC1zaXplOjEwLjBwdDtmb250LWZhbWlseTomcXVvdDtBcmlhbCZxdW90OywmcXVvdDtzYW5zLXNl
cmlmJnF1b3Q7O2NvbG9yOmJsYWNrIj4NCiBTYW5qYXkgQmhhcmF0aHdhaiBjb21wdXRhdGlvbmFs
Y2hlbWlzdHs6fWdtYWlsLmNvbSAmbHQ7b3duZXItY2hlbWlzdHJ5fn5jY2wubmV0Jmd0Ozxicj4N
Cjwvc3Bhbj48Yj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjEwLjBwdDtmb250LWZhbWlseTomcXVv
dDtNUyBHb3RoaWMmcXVvdDs7Y29sb3I6YmxhY2siPuaUtuS7tuS6uu+8mjwvc3Bhbj48L2I+PHNw
YW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7QXJpYWwmcXVvdDss
JnF1b3Q7c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+ICZxdW90O1poYW5nLCBKdW4gJnF1
b3Q7ICZsdDtjb29scmFpbmJvd35+eWFob28uY24mZ3Q7PGJyPg0KPC9zcGFuPjxiPjxzcGFuIHN0
eWxlPSJmb250LXNpemU6MTAuMHB0O2ZvbnQtZmFtaWx5Ok1pbmdMaVU7Y29sb3I6YmxhY2siPuWP
kemAgeaXpeacn++8mjwvc3Bhbj48L2I+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9u
dC1mYW1pbHk6JnF1b3Q7QXJpYWwmcXVvdDssJnF1b3Q7c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpi
bGFjayI+IDIwMTE8L3NwYW4+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9udC1mYW1p
bHk6JnF1b3Q7TVMgR290aGljJnF1b3Q7O2NvbG9yOmJsYWNrIj7lubQ8L3NwYW4+PHNwYW4gc3R5
bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7QXJpYWwmcXVvdDssJnF1b3Q7
c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+MTE8L3NwYW4+PHNwYW4gc3R5bGU9ImZvbnQt
c2l6ZToxMC4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7TVMgR290aGljJnF1b3Q7O2NvbG9yOmJsYWNr
Ij7mnIg8L3NwYW4+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9udC1mYW1pbHk6JnF1
b3Q7QXJpYWwmcXVvdDssJnF1b3Q7c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+NDwvc3Bh
bj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjEwLjBwdDtmb250LWZhbWlseTomcXVvdDtNUyBHb3Ro
aWMmcXVvdDs7Y29sb3I6YmxhY2siPuaXpTwvc3Bhbj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjEw
LjBwdDtmb250LWZhbWlseTomcXVvdDtBcmlhbCZxdW90OywmcXVvdDtzYW5zLXNlcmlmJnF1b3Q7
O2NvbG9yOmJsYWNrIj4sDQo8L3NwYW4+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9u
dC1mYW1pbHk6JnF1b3Q7TVMgR290aGljJnF1b3Q7O2NvbG9yOmJsYWNrIj7mmJ/mnJ/kupQ8L3Nw
YW4+PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMC4wcHQ7Zm9udC1mYW1pbHk6JnF1b3Q7QXJpYWwm
cXVvdDssJnF1b3Q7c2Fucy1zZXJpZiZxdW90Oztjb2xvcjpibGFjayI+LA0KPC9zcGFuPjxzcGFu
IHN0eWxlPSJmb250LXNpemU6MTAuMHB0O2ZvbnQtZmFtaWx5OiZxdW90O01TIEdvdGhpYyZxdW90
Oztjb2xvcjpibGFjayI+5LiK5Y2IPC9zcGFuPjxzcGFuIHN0eWxlPSJmb250LXNpemU6MTAuMHB0
O2ZvbnQtZmFtaWx5OiZxdW90O0FyaWFsJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDs7Y29s
b3I6YmxhY2siPiA1OjE1PGJyPg0KPC9zcGFuPjxiPjxzcGFuIHN0eWxlPSJmb250LXNpemU6MTAu
MHB0O2ZvbnQtZmFtaWx5OiZxdW90O01TIEdvdGhpYyZxdW90Oztjb2xvcjpibGFjayI+5Li7PC9z
cGFuPjwvYj48Yj48c3BhbiBzdHlsZT0iZm9udC1zaXplOjEwLjBwdDtmb250LWZhbWlseTpNaW5n
TGlVO2NvbG9yOmJsYWNrIj7popg8L3NwYW4+PC9iPjxiPjxzcGFuIHN0eWxlPSJmb250LXNpemU6
MTAuMHB0O2ZvbnQtZmFtaWx5OiZxdW90O0FyaWFsJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVv
dDs7Y29sb3I6YmxhY2siPjo8L3NwYW4+PC9iPjxzcGFuIHN0eWxlPSJmb250LXNpemU6MTAuMHB0
O2ZvbnQtZmFtaWx5OiZxdW90O0FyaWFsJnF1b3Q7LCZxdW90O3NhbnMtc2VyaWYmcXVvdDs7Y29s
b3I6YmxhY2siPg0KIENDTDogTWFudWFsIFdvcmsgb3V0PC9zcGFuPjxzcGFuIHN0eWxlPSJjb2xv
cjpibGFjayI+PG86cD48L286cD48L3NwYW4+PC9wPg0KPGRpdiBpZD0ieWl2MzQ0Mzk0MDAwIj4N
CjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHls
ZT0iY29sb3I6YmxhY2siPkRlYXIgRm9sa3MsPG86cD48L286cD48L3NwYW4+PC9wPg0KPGRpdj4N
CjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHls
ZT0iY29sb3I6YmxhY2siPjxvOnA+Jm5ic3A7PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRp
dj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48c3BhbiBz
dHlsZT0iY29sb3I6YmxhY2siPkkgYW0gdmVyeSBuZXcgdG8gY29tcHV0YXRpb25hbCBjaGVtaXN0
cnksPG86cD48L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05v
cm1hbCIgc3R5bGU9ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+
YW5kIGkgYW0gaW50ZXJlc3RlZCB0byBrbm93LCBob3cgdGhlIHByb2dyYW1tZSB3b3Jrcy48bzpw
PjwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBz
dHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj48bzpwPiZu
YnNwOzwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFs
IiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj5Gb3Ig
ZXhhbXBsZSwgY29uc2lkZXIgYSBzaW1wbGUgSDIgbW9sZWN1bGUuPG86cD48L286cD48L3NwYW4+
PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9ImJhY2tncm91
bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+PG86cD4mbmJzcDs8L286cD48L3Nw
YW4+PC9wPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9ImJhY2tn
cm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJjb2xvcjpibGFjayI+SSB3aXNoIHRvIHdvcmsgdGhp
cyBnZW9tZXRyeSBvcHRpbWl6YXRpb248bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxk
aXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4g
c3R5bGU9ImNvbG9yOmJsYWNrIj5pbiBhIGJsYWNrYm9hcmQgYW5kIGNvbXBhcmUgbXk8bzpwPjwv
bzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHls
ZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj5yZXN1bHQgd2l0
aCB0aGUgY29tcHV0ZXIgb2J0YWluZWQgcmVzdWx0cy48bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8
L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0
ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj48bzpwPiZuYnNwOzwvbzpwPjwvc3Bhbj48L3A+
DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3
aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj5JbiB0aGlzIHJlZ2FyZCwgaSB3YW50ZWQg
dG8gYXNrIHlvdSBpZiBhbnkgb25lIG9mIHlvdTxvOnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2
Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJiYWNrZ3JvdW5kOndoaXRlIj48
c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPmhhdmUgZG9uZSB0aGlzIGFzIGEgdHV0b3JpYWwsIGFu
ZCBzbywgd291bGQgeW91IG1pbmQ8bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+
DQo8cCBjbGFzcz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5
bGU9ImNvbG9yOmJsYWNrIj5zaGFyaW5nIGl0IHdpdGggbWUgcGxlYXNlLjxvOnA+PC9vOnA+PC9z
cGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJiYWNr
Z3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPjxvOnA+Jm5ic3A7PC9vOnA+
PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPGRpdj4NCjxwIGNsYXNzPSJNc29Ob3JtYWwiIHN0eWxlPSJi
YWNrZ3JvdW5kOndoaXRlIj48c3BhbiBzdHlsZT0iY29sb3I6YmxhY2siPkJlc3QgcmVnYXJkcyw8
bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFs
IiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj5TYW5q
YXk8bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNvTm9y
bWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNrIj48
bzpwPiZuYnNwOzwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0iTXNv
Tm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJsYWNr
Ij48bzpwPiZuYnNwOzwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjxkaXY+DQo8cCBjbGFzcz0i
TXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9yOmJs
YWNrIj48YnIgY2xlYXI9ImFsbCI+DQo8bzpwPjwvbzpwPjwvc3Bhbj48L3A+DQo8ZGl2Pg0KPHAg
Y2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9ImJhY2tncm91bmQ6d2hpdGUiPjxzcGFuIHN0eWxlPSJj
b2xvcjpibGFjayI+PG86cD4mbmJzcDs8L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8cCBjbGFz
cz0iTXNvTm9ybWFsIiBzdHlsZT0iYmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5bGU9ImNvbG9y
OmJsYWNrIj4tLSA8YnI+DQpSZWdhcmRzLDxicj4NCkRyLiBTYW5qYXkgQmhhcmF0aHdhaiBLdW1h
ciw8YnI+DQpEaGFybWVuZHJhIEluc3RpdHV0ZSBvZiBUZWNobm9sb2d5LDxicj4NCkluZGlhLjxv
OnA+PC9vOnA+PC9zcGFuPjwvcD4NCjwvZGl2Pg0KPC9kaXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFs
IiBzdHlsZT0ibWFyZ2luLWJvdHRvbToxMi4wcHQ7YmFja2dyb3VuZDp3aGl0ZSI+PHNwYW4gc3R5
bGU9ImNvbG9yOmJsYWNrIj48bzpwPiZuYnNwOzwvbzpwPjwvc3Bhbj48L3A+DQo8L2Rpdj4NCjwv
ZGl2Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvYm9keT4NCjwvaHRtbD4NCg==

--_000_9190392422E486449F1E15C0A122B1F109FFF622CH1PRD0202MB114_--


From owner-chemistry@ccl.net Tue Nov  8 14:43:00 2011
From: "Adam Kubas ad.kubas],[gmail.com" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45847-111108135256-7962-3LXKy+swEPI/4NpqR8+LFQ[-]server.ccl.net>
X-Original-From: Adam Kubas <ad.kubas-x-gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Tue, 8 Nov 2011 19:52:47 +0100
MIME-Version: 1.0


Sent to CCL by: Adam Kubas [ad.kubas{=}gmail.com]
Dear Andrei,

you are right. Only unrelaxed scans with more than one parameter are supported.

Best regards,
Adam


From owner-chemistry@ccl.net Tue Nov  8 15:45:00 2011
From: "Henry Martinez hmartine\a/gmail.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT calculation Manual
Message-Id: <-45848-111108154334-19045-slb1eHxcP5Gleo4bsz58YA*o*server.ccl.net>
X-Original-From: "Henry  Martinez" <hmartine:gmail.com>
Date: Tue, 8 Nov 2011 15:43:30 -0500


Sent to CCL by: "Henry  Martinez" [hmartine/a\gmail.com]
Hi everyone, 
Does anyone know a good manual for TDDFT calculations (to use with Gaussian) than help me to take 
the most information possible from a TDDFT output file?
I have searched in google this but nothing complete or good.
thanks a lot for the help


From owner-chemistry@ccl.net Tue Nov  8 16:20:00 2011
From: "P.D.Jarowski|surrey.ac.uk" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
Message-Id: <-45849-111108155237-28399-WX+Gj2xr7YtQDCsHIKW0fQ-,-server.ccl.net>
X-Original-From: <P.D.Jarowski(-)surrey.ac.uk>
Content-Language: en
Content-Type: multipart/alternative;
	boundary="_000_CADF46EC2B06pj0013surreyacuk_"
Date: Tue, 8 Nov 2011 20:51:55 +0000
MIME-Version: 1.0


Sent to CCL by: [P.D.Jarowski!A!surrey.ac.uk]
--_000_CADF46EC2B06pj0013surreyacuk_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

Hello:

Thanks for your reply. I am not afraid of Gaussian, 'fear itself' and all t=
hat. Anyway, I described their software as 'robust.'.

I have trouble with the stability of the implementation. If I want to gener=
ate 200 points on a grid I need to be sure that the calculation will comple=
te. Firefly has been unstable so far. I post my input below. If you could h=
elp that would be great. You will notice that I haven't even added the seco=
nd coordinate yet. It will be the bond length at the center of the dihedral=
 scan:

 $CONTRL SCFTYP=3DRHF RUNTYP=3Drsurface NZVAR=3D84 COORD=3DCART ICHARG=3D0 =
MULT=3D1
 MAXIT=3D10000 INTTYP=3DHONDO ICUT=3D9 ITOL=3D20
 $END
 $SYSTEM TIMLIM=3D500 MEMORY=3D30000000 $END
 $SCF NCONV=3D4 $END
 $GUESS GUESS=3DHUCKEL $END
 $BASIS GBASIS=3DAM1 $END
 $STATPT NSTEP=3D10000 DXMAX=3D0.3 OPTTOL=3D1d-5 $END
 $SCF SOSCF=3D.F. DIIS=3D.T. $END
 $ZMAT dlc=3D.t. auto=3D.t. scan=3D.t. autofv=3D.t. IFZMAT(1)=3D3,14,11,10,=
9 HBOND=3D0
 CNVTOL=3D1d-6 DLCTOL=3D1d-7 IFDMOD=3D2
 ORTTOL=3D1d-7
 $END
 $SURF ndisp1=3D200 disp1=3D1.8000 orig1=3D180.0 REUSE=3D.t. $END
 $DATA
DMA_CCH-DCVCl
C1
 C  6.0   1.122418     1.517544    -0.193657
 C  6.0   2.444119     1.415004     0.159467
 C  6.0   3.196169     0.227183    -0.127532
 C  6.0   2.515276    -0.841094    -0.796274
 C  6.0   1.191214    -0.730221    -1.142772
 C  6.0   0.446297     0.451531    -0.854594
 N  7.0   4.516093     0.120060     0.223990
 C  6.0   5.248228    -1.089381    -0.046123
 C  6.0  -0.863711     0.545219    -1.199052
 C  6.0  -2.114688     0.518951    -1.455483
 C  6.0  -3.123750    -0.220676    -0.528857
Cl 17.0  -2.368613    -1.769058    -0.130959
 C  6.0   5.186595     1.206364     0.887636
 C  6.0  -4.436061    -0.057431    -1.098883
 C  6.0  -4.962743    -1.097253    -1.873530
 N  7.0  -5.382753    -1.969524    -2.527234
 C  6.0  -5.157183     1.133424    -0.956011
 N  7.0  -5.753070     2.130057    -0.837720
 H  1.0  -3.352921     0.431816     0.352618
 H  1.0  -2.597284     0.926121    -2.362611
 H  1.0   0.679841    -1.569252    -1.647699
 H  1.0   0.560182     2.438525     0.036413
 H  1.0   3.049605    -1.774137    -1.034984
 H  1.0   2.925389     2.260639     0.674723
 H  1.0   4.697836     1.420209     1.877258
 H  1.0   6.262486     0.945589     1.067705
 H  1.0   5.144954     2.133973     0.253815
 H  1.0   5.286556    -1.280338    -1.153369
 H  1.0   6.298110    -1.002073     0.338850
 H  1.0   4.754006    -1.964866     0.457292
 $END



On 11/8/11 3:49 PM, "Jim Kress ccl_nospam]_[kressworks.com" <owner-chemistr=
y:ccl.net> wrote:



Sent to CCL by: "Jim Kress" [ccl_nospam(-)kressworks.com]
In what sense can Firefly not do the 2D relaxed PES?  I have used the
RSURFACE keyword to do these.  What are you unable to do?

Also, be care when commenting on Gaussian comparisons with other programs.
They will take action against you if you do this and they can find a way to
act against you.  They have an extensive history of this type of boorish
behavior.

Jim

> -----Original Message-----
> From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,ccl.net
> [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,ccl.net] On Beha=
lf
> Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk
> Sent: Tuesday, November 08, 2011 4:04 AM
> To: Kress, Jim
> Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
>
>
> Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk] Dea=
r
> CClers:
>
> I was brought up with Gaussian as my main computational chemistry
> software package during my Ph.
> D. and postdoc. Now I am an independent and can no longer afford it. So
> obviously I have been investigating all kinds of freeware developed by
> academics. I want to do something very simple that Gaussian could get don=
e
> in 20 minutes but have not found a stable implementation of it in any
> software package yet. I simply want to do a semi-empirical relaxed surfac=
e
> scan of a dihedral and a bond length to generate a 2D surface. I have
installed
> NWChem/python, GAMESS, and Firefly.
> Apparently NWChem and GAMESS can not do this kind of thing and Firefly
> does not have the right implementation as of yet but will in version 8.0.
I
> looked through the manuals of Q-chem and mopac and there appears to be
> no implementation there either. Turbomole might do it, but it looks
> complicated and its proprietary anyway.
>
> Any suggestions as to some freeware that can do this kind of thing easily
and
> with stability. I am tired of learning the nuances of each program's inpu=
t
file
> only to find that it doesn't really do what I want to do.
>
> Thanks,
>
> P.S. Gaussian is a robust program, but what I have found is that many of
> these other programs seem faster. Kudos. I appreciate the effort of the
> developers and I look forward to continuing developments.>



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_CADF46EC2B06pj0013surreyacuk_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<HTML>
<HEAD>
<TITLE>Re: CCL:G: 2D Relaxed Surface Scan?!?!?!?</TITLE>
</HEAD>
<BODY>
<FONT FACE=3D"Calibri, Verdana, Helvetica, Arial"><SPAN STYLE=3D'font-size:=
11pt'>Hello:<BR>
<BR>
Thanks for your reply. I am not afraid of Gaussian, &#8216;fear itself&#821=
7; and all that. Anyway, I described their software as &#8216;robust.&#8217=
;. <BR>
<BR>
I have trouble with the stability of the implementation. If I want to gener=
ate 200 points on a grid I need to be sure that the calculation will comple=
te. Firefly has been unstable so far. I post my input below. If you could h=
elp that would be great. You will notice that I haven&#8217;t even added th=
e second coordinate yet. It will be the bond length at the center of the di=
hedral scan:<BR>
<BR>
&nbsp;$CONTRL SCFTYP=3DRHF RUNTYP=3Drsurface NZVAR=3D84 COORD=3DCART ICHARG=
=3D0 MULT=3D1<BR>
&nbsp;MAXIT=3D10000 INTTYP=3DHONDO ICUT=3D9 ITOL=3D20<BR>
&nbsp;$END<BR>
&nbsp;$SYSTEM TIMLIM=3D500 MEMORY=3D30000000 $END<BR>
&nbsp;$SCF NCONV=3D4 $END<BR>
&nbsp;$GUESS GUESS=3DHUCKEL $END<BR>
&nbsp;$BASIS GBASIS=3DAM1 $END<BR>
&nbsp;$STATPT NSTEP=3D10000 DXMAX=3D0.3 OPTTOL=3D1d-5 $END<BR>
&nbsp;$SCF SOSCF=3D.F. DIIS=3D.T. $END<BR>
&nbsp;$ZMAT dlc=3D.t. auto=3D.t. scan=3D.t. autofv=3D.t. IFZMAT(1)=3D3,14,1=
1,10,9 HBOND=3D0<BR>
&nbsp;CNVTOL=3D1d-6 DLCTOL=3D1d-7 IFDMOD=3D2<BR>
&nbsp;ORTTOL=3D1d-7<BR>
&nbsp;$END<BR>
&nbsp;$SURF ndisp1=3D200 disp1=3D1.8000 orig1=3D180.0 REUSE=3D.t. $END<BR>
&nbsp;$DATA<BR>
DMA_CCH-DCVCl<BR>
C1<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;1.122418 &nbsp;&nbsp;&nbsp;&nbsp;1.517544 &nb=
sp;&nbsp;&nbsp;-0.193657<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;2.444119 &nbsp;&nbsp;&nbsp;&nbsp;1.415004 &nb=
sp;&nbsp;&nbsp;&nbsp;0.159467<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;3.196169 &nbsp;&nbsp;&nbsp;&nbsp;0.227183 &nb=
sp;&nbsp;&nbsp;-0.127532<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;2.515276 &nbsp;&nbsp;&nbsp;-0.841094 &nbsp;&n=
bsp;&nbsp;-0.796274<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;1.191214 &nbsp;&nbsp;&nbsp;-0.730221 &nbsp;&n=
bsp;&nbsp;-1.142772<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;0.446297 &nbsp;&nbsp;&nbsp;&nbsp;0.451531 &nb=
sp;&nbsp;&nbsp;-0.854594<BR>
&nbsp;N &nbsp;7.0 &nbsp;&nbsp;4.516093 &nbsp;&nbsp;&nbsp;&nbsp;0.120060 &nb=
sp;&nbsp;&nbsp;&nbsp;0.223990<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;5.248228 &nbsp;&nbsp;&nbsp;-1.089381 &nbsp;&n=
bsp;&nbsp;-0.046123<BR>
&nbsp;C &nbsp;6.0 &nbsp;-0.863711 &nbsp;&nbsp;&nbsp;&nbsp;0.545219 &nbsp;&n=
bsp;&nbsp;-1.199052<BR>
&nbsp;C &nbsp;6.0 &nbsp;-2.114688 &nbsp;&nbsp;&nbsp;&nbsp;0.518951 &nbsp;&n=
bsp;&nbsp;-1.455483<BR>
&nbsp;C &nbsp;6.0 &nbsp;-3.123750 &nbsp;&nbsp;&nbsp;-0.220676 &nbsp;&nbsp;&=
nbsp;-0.528857<BR>
Cl 17.0 &nbsp;-2.368613 &nbsp;&nbsp;&nbsp;-1.769058 &nbsp;&nbsp;&nbsp;-0.13=
0959<BR>
&nbsp;C &nbsp;6.0 &nbsp;&nbsp;5.186595 &nbsp;&nbsp;&nbsp;&nbsp;1.206364 &nb=
sp;&nbsp;&nbsp;&nbsp;0.887636<BR>
&nbsp;C &nbsp;6.0 &nbsp;-4.436061 &nbsp;&nbsp;&nbsp;-0.057431 &nbsp;&nbsp;&=
nbsp;-1.098883<BR>
&nbsp;C &nbsp;6.0 &nbsp;-4.962743 &nbsp;&nbsp;&nbsp;-1.097253 &nbsp;&nbsp;&=
nbsp;-1.873530<BR>
&nbsp;N &nbsp;7.0 &nbsp;-5.382753 &nbsp;&nbsp;&nbsp;-1.969524 &nbsp;&nbsp;&=
nbsp;-2.527234<BR>
&nbsp;C &nbsp;6.0 &nbsp;-5.157183 &nbsp;&nbsp;&nbsp;&nbsp;1.133424 &nbsp;&n=
bsp;&nbsp;-0.956011<BR>
&nbsp;N &nbsp;7.0 &nbsp;-5.753070 &nbsp;&nbsp;&nbsp;&nbsp;2.130057 &nbsp;&n=
bsp;&nbsp;-0.837720<BR>
&nbsp;H &nbsp;1.0 &nbsp;-3.352921 &nbsp;&nbsp;&nbsp;&nbsp;0.431816 &nbsp;&n=
bsp;&nbsp;&nbsp;0.352618<BR>
&nbsp;H &nbsp;1.0 &nbsp;-2.597284 &nbsp;&nbsp;&nbsp;&nbsp;0.926121 &nbsp;&n=
bsp;&nbsp;-2.362611<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;0.679841 &nbsp;&nbsp;&nbsp;-1.569252 &nbsp;&n=
bsp;&nbsp;-1.647699<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;0.560182 &nbsp;&nbsp;&nbsp;&nbsp;2.438525 &nb=
sp;&nbsp;&nbsp;&nbsp;0.036413<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;3.049605 &nbsp;&nbsp;&nbsp;-1.774137 &nbsp;&n=
bsp;&nbsp;-1.034984<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;2.925389 &nbsp;&nbsp;&nbsp;&nbsp;2.260639 &nb=
sp;&nbsp;&nbsp;&nbsp;0.674723<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;4.697836 &nbsp;&nbsp;&nbsp;&nbsp;1.420209 &nb=
sp;&nbsp;&nbsp;&nbsp;1.877258<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;6.262486 &nbsp;&nbsp;&nbsp;&nbsp;0.945589 &nb=
sp;&nbsp;&nbsp;&nbsp;1.067705<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;5.144954 &nbsp;&nbsp;&nbsp;&nbsp;2.133973 &nb=
sp;&nbsp;&nbsp;&nbsp;0.253815<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;5.286556 &nbsp;&nbsp;&nbsp;-1.280338 &nbsp;&n=
bsp;&nbsp;-1.153369<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;6.298110 &nbsp;&nbsp;&nbsp;-1.002073 &nbsp;&n=
bsp;&nbsp;&nbsp;0.338850<BR>
&nbsp;H &nbsp;1.0 &nbsp;&nbsp;4.754006 &nbsp;&nbsp;&nbsp;-1.964866 &nbsp;&n=
bsp;&nbsp;&nbsp;0.457292<BR>
&nbsp;$END<BR>
<BR>
<BR>
<BR>
On 11/8/11 3:49 PM, &quot;Jim Kress ccl_nospam]_[kressworks.com&quot; &lt;<=
a href=3D"owner-chemistry:ccl.net">owner-chemistry:ccl.net</a>&gt; wrote:<B=
R>
<BR>
</SPAN></FONT><BLOCKQUOTE><FONT FACE=3D"Calibri, Verdana, Helvetica, Arial"=
><SPAN STYLE=3D'font-size:11pt'><BR>
<BR>
Sent to CCL by: &quot;Jim Kress&quot; [ccl_nospam(-)kressworks.com]<BR>
In what sense can Firefly not do the 2D relaxed PES? &nbsp;I have used the<=
BR>
RSURFACE keyword to do these. &nbsp;What are you unable to do?<BR>
<BR>
Also, be care when commenting on Gaussian comparisons with other programs.<=
BR>
They will take action against you if you do this and they can find a way to=
<BR>
act against you. &nbsp;They have an extensive history of this type of boori=
sh<BR>
behavior.<BR>
<BR>
Jim<BR>
<BR>
&gt; -----Original Message-----<BR>
&gt; From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,ccl.net<BR>
&gt; [<a href=3D"mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,cc=
l.net">mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,ccl.net</a>]=
 On Behalf<BR>
&gt; Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk<BR>
&gt; Sent: Tuesday, November 08, 2011 4:04 AM<BR>
&gt; To: Kress, Jim<BR>
&gt; Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?<BR>
&gt;<BR>
&gt;<BR>
&gt; Sent to CCL by: &quot;Peter Damian Jarowski&quot; [p.d.jarowski _ surr=
ey.ac.uk] Dear<BR>
&gt; CClers:<BR>
&gt;<BR>
&gt; I was brought up with Gaussian as my main computational chemistry<BR>
&gt; software package during my Ph.<BR>
&gt; D. and postdoc. Now I am an independent and can no longer afford it. S=
o<BR>
&gt; obviously I have been investigating all kinds of freeware developed by=
<BR>
&gt; academics. I want to do something very simple that Gaussian could get =
done<BR>
&gt; in 20 minutes but have not found a stable implementation of it in any<=
BR>
&gt; software package yet. I simply want to do a semi-empirical relaxed sur=
face<BR>
&gt; scan of a dihedral and a bond length to generate a 2D surface. I have<=
BR>
installed<BR>
&gt; NWChem/python, GAMESS, and Firefly.<BR>
&gt; Apparently NWChem and GAMESS can not do this kind of thing and Firefly=
<BR>
&gt; does not have the right implementation as of yet but will in version 8=
.0.<BR>
I<BR>
&gt; looked through the manuals of Q-chem and mopac and there appears to be=
<BR>
&gt; no implementation there either. Turbomole might do it, but it looks<BR=
>
&gt; complicated and its proprietary anyway.<BR>
&gt;<BR>
&gt; Any suggestions as to some freeware that can do this kind of thing eas=
ily<BR>
and<BR>
&gt; with stability. I am tired of learning the nuances of each program's i=
nput<BR>
file<BR>
&gt; only to find that it doesn't really do what I want to do.<BR>
&gt;<BR>
&gt; Thanks,<BR>
&gt;<BR>
&gt; P.S. Gaussian is a robust program, but what I have found is that many =
of<BR>
&gt; these other programs seem faster. Kudos. I appreciate the effort of th=
e<BR>
&gt; developers and I look forward to continuing developments.&gt;<BR>
<BR>
<BR>
<BR>
-=3D This is automatically added to each message by the mailing script =3D-=
<BR<BR=<BR<BR>
<BR>
E-mail to subscribers: <a href=3D"CHEMISTRY:ccl.net">CHEMISTRY:ccl.net</a> =
or use:<BR>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<a href=3D"http://www.ccl.net/cgi-bin/c=
cl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><BR=
>
<BR>
E-mail to administrators: <a href=3D"CHEMISTRY-REQUEST:ccl.net">CHEMISTRY-R=
EQUEST:ccl.net</a> or use<BR>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<a href=3D"http://www.ccl.net/cgi-bin/c=
cl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><BR=
>
<BR>
Subscribe/Unsubscribe:<BR>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<a href=3D"http://www.ccl.net/chemistry=
/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a><BR>
<BR>
Before posting, check wait time at: <a href=3D"http://www.ccl.net">http://w=
ww.ccl.net</a><BR>
<BR>
Job: <a href=3D"http://www.ccl.net/jobs">http://www.ccl.net/jobs</a><BR>
Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/confe=
rences/">http://server.ccl.net/chemistry/announcements/conferences/</a><BR>
<BR>
Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.sh=
tml">http://www.ccl.net/chemistry/searchccl/index.shtml</a><BR>
<BR<BR>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<a href=3D"http://www.ccl.net/spammers.=
txt">http://www.ccl.net/spammers.txt</a><BR>
<BR>
RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/">http:=
//www.ccl.net/chemistry/aboutccl/instructions/</a><BR>
<BR>
<BR>
<BR>
</SPAN></FONT></BLOCKQUOTE>
</BODY>
</HTML>


--_000_CADF46EC2B06pj0013surreyacuk_--