From owner-chemistry@ccl.net Tue Jan 4 01:54:00 2011 From: "Jean Jules FIFEN julesfifen=-=gmail.com" To: CCL Subject: CCL: termination error Message-Id: <-43505-110103114654-28447-j6PmGBbp8XVVIT09Z0ATZA%a%server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=0016362849f8a346290498f3e590 Date: Mon, 3 Jan 2011 17:46:43 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen[]gmail.com] --0016362849f8a346290498f3e590 Content-Type: text/plain; charset=ISO-8859-1 This type of error message is due to a bad or lack of checkpoint file. Would you please give details on your input files? On 2 January 2011 12:31, mahshid - saberinasab saberinasabmahshid||yahoo.com wrote: > > Sent to CCL by: "mahshid - saberinasab" [saberinasabmahshid#%#yahoo.com] > Hi all, > I'm doing an optimization at DFT level, applying B3LYP, 6-31G* basis set > and specifying the solvent. It was beginning very well but after a while it > was stopped by following message: > Error termination in NtrErr: NtrErr Called from File > --------------------------------------------------------------------------- > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = 66048 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 66048 > End1 66048 > Wr Pntr 20480 > Rd Pntr 20480 > Length 45568 > Error termination in NtrErr: > NtrErr Called from FileIO. > > ---------------------------------------------------------------------------- > In advance, thanks for any assistance. > M.saberinasab> > > -- J. Jules. --0016362849f8a346290498f3e590 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
This type of error message is due to a bad or lack of chec= kpoint file. Would you please give details on your input files?

On 2 January 2011 12:31, mahshid - saberinasab saber= inasabmahshid||yahoo.com <owner-chemistry]|[ccl.net= > wrote:

Sent to CCL by: "mahshid - saberinasab" [saberinasabmahshid#%#yahoo.com]
Hi all,
I'm doing an optimization at DFT level, applying B3LYP, 6-31G* basis se= t and specifying the solvent. It was beginning very well but after a while = it was stopped by following message:
Error termination in NtrErr: =A0NtrErr Called from File
---------------------------------------------------------------------------=

dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0 =A0524288 = WInBlk =3D =A0 =A0 =A0 512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 defal =3D T LstWrd =3D =A0 =A0 =A0 660= 48 FType=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0
=A0Base =A0 =A0 =A0 =A0 20480
=A0End =A0 =A0 =A0 =A0 =A066048
=A0End1 =A0 =A0 =A0 =A0 66048
=A0Wr Pntr =A0 =A0 =A020480
=A0Rd Pntr =A0 =A0 =A020480
=A0Length =A0 =A0 =A0 45568
=A0Error termination in NtrErr:
=A0NtrErr Called from FileIO.
---------------------------------------------------------------------------= -
=A0In advance, thanks for any assistance.
M.saberinasab



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--0016362849f8a346290498f3e590-- From owner-chemistry@ccl.net Tue Jan 4 05:54:00 2011 From: "ABHISHEK SHAHI shahi.abhishek1984,+,gmail.com" To: CCL Subject: CCL:G: error in AIMALL Message-Id: <-43506-110104055149-7740-l3HXqVfz85jSYuyRUniL6g-,-server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=001485f0a0106e129a0499030df4 Date: Tue, 4 Jan 2011 16:21:36 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984^gmail.com] --001485f0a0106e129a0499030df4 Content-Type: text/plain; charset=ISO-8859-1 Dear ALL I am using AIMALL ver 10.12.08 standered. I have created a .chk file using G03W and formatted it to *.fch. I have an error message when I used this .fch in AIMQB: Warning! 1 non-nuclear attractor critical points (NNACPs) were found but only 0 of them are listed in the wfx file as "nuclei" with charge 0.0, as required for proper handling of NNACPs. The specified number of nuclei in the wfx file should be increased to 7 and the following data should be added to the , and sections of the wfx file: NNA7 0.0 3.67658748443836E+00 2.46696216293761E-03 -7.01494875696461E-05 Total time for electron density critical point search and analysis = 4 sec (NProc = 1) What should I do? A wfn file generated from G03W using "# MP2(full)/aug-cc-pvtz OUTPUT=WFN DENSITY=CURRENT POP=NOAB FORCE NOSYMM" route section, is also showing error. Looking for your valuable suggestion/instruction. Thanks in advance. With regards; *ABHISHEK SHAHI* *Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12* E-mail: shahi*_*ipc.iisc.ernet.in shahi.abhishek1984*_*gmail.com ** --001485f0a0106e129a0499030df4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear ALL

I am using AIMALL ver 10.12.08 standered. I have created a .chk file using = G03W and formatted=A0 it to *.fch.
I have an error message when I used this .fch in AIMQB:
Warning! 1 non-nuclear attractor critical points (NNACPs) were f= ound but

only 0 of them are listed in= the wfx file as "nuclei" with charge 0.0,

as required for proper handling= of NNACPs. The specified number of nuclei in

the wfx file should be increase= d to 7 and the following data should be added

to the <Nuclear Names>, &= lt;Nuclear Charges> and <Nuclear Cartesian Coordinates>

sections of the wfx file:

NNA7 0.0 3.676587= 48443836E+00 2.46696216293761E-03 -7.01494875696461E-05

Total time for electron densit= y critical point search and analysis =3D 4 sec (NProc =3D 1)


What should I do?=A0 A wfn file generated from G03W using "# MP2(full)/aug-cc-pvtz OUTPUT=3DWFN DENSITY=3DCURRENT POP=3DNOAB FORCE NOSYMM" route section,=A0 is also s= howing error.


Looking for your valuable sugge= stion/instruction. Thanks in advance.


With = regards;
= =A0ABHISHEK SHAHI

Research Scholar
Indian Institute Of Science
E-mail: =A0=A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 shahi*_*ipc.i= isc.ernet.in
=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 shahi.abhishek1984*_*gmail.com

--001485f0a0106e129a0499030df4-- From owner-chemistry@ccl.net Tue Jan 4 08:16:01 2011 From: "marutheeswaran srinivasan maruthees.waran[*]gmail.com" To: CCL Subject: CCL:G: about .chk file Message-Id: <-43507-110104073852-6000-76LhEpaB9XqRzp7YFwl1Gw.:.server.ccl.net> X-Original-From: marutheeswaran srinivasan Content-Type: multipart/alternative; boundary=0016e654273076fb000499048c32 Date: Tue, 4 Jan 2011 18:08:42 +0530 MIME-Version: 1.0 Sent to CCL by: marutheeswaran srinivasan [maruthees.waran()gmail.com] --0016e654273076fb000499048c32 Content-Type: text/plain; charset=ISO-8859-1 Dear all, i done calculation g03 in Linux cluster, but the problem is .chk file is not read in windows gaussview. please any one give solution for this problem. -- Marutheeswaran S. Research Scholar, Chemical Information Sciences, Department of Chemistry, Pondicherry University, Pondicherry, INDIA 605014. Ph:+91-9884730424 --0016e654273076fb000499048c32 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear all,
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 i do= ne calculation=A0 g03 in Linux cluster, but the problem is .chk file is not= read in windows gaussview. please any one give solution for this problem.<= br>--
Marutheeswaran S.
Research Scholar,
Chemical Information Sciences,
Department of Chemis= try,
Pondicherry University,
Pondicherry, INDIA 605014.
Ph:+91-988= 4730424

--0016e654273076fb000499048c32-- From owner-chemistry@ccl.net Tue Jan 4 09:09:00 2011 From: "=?iso-8859-15?q?=D6d=F6n_Farkas?= farkas*chem.elte.hu" To: CCL Subject: CCL:G: about .chk file Message-Id: <-43508-110104090453-21423-AwKcxH3OSp4XWX7OOMCMCg]_[server.ccl.net> X-Original-From: =?iso-8859-15?q?=D6d=F6n_Farkas?= Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15" Date: Tue, 4 Jan 2011 15:04:29 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-15?q?=D6d=F6n_Farkas?= [farkas{}chem.elte.hu] Hi, Try converting the binary checkpint file using the Gaussian utility program "formchk" into formatted checkpoint and read this under Windows or use the Linux version of GaussView. Ödön Odon Farkas Associate Professor Laboratory of Chemical Informatics Institute of Chemistry Eötvös Loránd University, Budapest 1/A Pázmány Péter sétány H-1117 Budapest, Hungary Cellphone: +36-30-2553111 On Tuesday 04 January 2011 13:38:42 marutheeswaran srinivasan maruthees.waran[*]gmail.com wrote: > Dear all, > i done calculation g03 in Linux cluster, but the problem is > .chk file is not read in windows gaussview. please any one give solution > for this problem. From owner-chemistry@ccl.net Tue Jan 4 09:45:00 2011 From: "Yesudas Kada yesudas.kada ~ gmail.com" To: CCL Subject: CCL:G: about .chk file Message-Id: <-43509-110104093513-17584-ZTztjF0l9bAggqqyWpRaCQ**server.ccl.net> X-Original-From: Yesudas Kada Content-Type: multipart/alternative; boundary=0016368325ac8938320499062c81 Date: Tue, 4 Jan 2011 09:35:02 -0500 MIME-Version: 1.0 Sent to CCL by: Yesudas Kada [yesudas.kada###gmail.com] --0016368325ac8938320499062c81 Content-Type: text/plain; charset=ISO-8859-1 The .chk file generated in linux will not be opened in windows gaussview. It should be converted to .fchk using formchk utility which can be read in windows gaussview. Regards, Yesudas kada Dr. Yesudas Kada Postdoctoral Researcher Center for Organic Photonics and Electronics Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta, Georgia 30332-0400, USA Tel : 404-784-2429 Email: yesudas.kada .. gatech.edu yesudas.kada .. gmail.com On Tue, Jan 4, 2011 at 7:38 AM, marutheeswaran srinivasan maruthees.waran[*] gmail.com wrote: > > Dear all, > i done calculation g03 in Linux cluster, but the problem is > .chk file is not read in windows gaussview. please any one give solution for > this problem. > -- > Marutheeswaran S. > Research Scholar, > Chemical Information Sciences, > Department of Chemistry, > Pondicherry University, > Pondicherry, INDIA 605014. > Ph:+91-9884730424 > > --0016368325ac8938320499062c81 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
The .chk file generated in linux will not be opened in windows = gaussview. It should be converted to .fchk using formchk utility which can = be read in windows gaussview.

Regards,

=


Dr. Yesudas=A0 Kada
Postdoct= oral=A0Researcher<= br>
Center for Organic Photonics and Electronics
Ce= nter for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
= Atlanta, Georgia=A030332-0400= , USA
Tel =A0 =A0 : 404-784-2429
<= span style=3D"font-size: small;">Email:=A0yesudas.kada .. gatech.edu
=A0=A0 =A0 = =A0 =A0 =A0 =A0 =A0yesudas.kada .. gmail.com
=



On Tue, Jan 4, 2011 at 7:38 AM, maruthee= swaran srinivasan maruthees.waran[*]gmail.com<= /a> <owner-= chemistry .. ccl.net> wrote:

Dear all,
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 i done calculation=A0= g03 in Linux cluster, but the problem is .chk file is not read in windows = gaussview. please any one give solution for this problem.
--
Marutheeswaran S.
Research Scholar,
Chemical Information Sciences,
Department of Chemis= try,
Pondicherry University,
Pondicherry, INDIA 605014.
Ph:+91-988= 4730424


--0016368325ac8938320499062c81-- From owner-chemistry@ccl.net Tue Jan 4 12:58:01 2011 From: "Bilel Mansouri bilelmansouri80-,-yahoo.fr" To: CCL Subject: CCL:G: help Message-Id: <-43510-110104125205-12089-81+17j4dScK9Hg7UX0c+Ew^^server.ccl.net> X-Original-From: Bilel Mansouri Content-Type: multipart/alternative; boundary="0-1227340318-1294163513=:8477" Date: Tue, 4 Jan 2011 17:51:53 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Bilel Mansouri [bilelmansouri80,yahoo.fr] --0-1227340318-1294163513=:8477 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable HI > I'm doing a (what I thought was simple) test job of=A0tow=A0water molecul= es whith supermolecule methode=A0using B3LYP and I use the following input job=20 # opt=3D(modredundant,maxcycles=3D999), Int(Grid=3DULTRAFIN)=A0 B3LYP/6-311= g g counterpoise=3D2 I have the error message=A0=A0and i use the keyword int=3Dgrid=3Dultrafine =A0 =A0 =A0=A0=A0=A0=A0 Item=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Value=A0=A0= =A0=A0 Threshold=A0 Converged? =A0Maximum Force=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.000882=A0=A0=A0=A0 0.00= 0450=A0=A0=A0=A0 NO=20 =A0RMS=A0=A0=A0=A0 Force=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.000269=A0=A0=A0= =A0 0.000300=A0=A0=A0=A0 NO Maximum Displacement=A0=A0=A0=A0 0.056470=A0=A0=A0=A0 0.001800=A0=A0=A0=A0 = NO=20 =A0RMS=A0=A0=A0=A0 Displacement=A0=A0=A0=A0 0.014132=A0=A0=A0=A0 0.001200= =A0=A0=A0=A0 NO=20 =A0Predicted change in Energy=3D-1.659919D-03 =A0Optimization stopped. =A0=A0=A0 -- Number of steps exceeded,=A0 NStep=3D 100 =A0=A0=A0 -- Flag reset to prevent archiving. =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ---------------------------- =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! Non-Optimized Parameters ! =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! (Angstroms and Degrees)=A0 ! =A0--------------------------=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -------------------------- =A0! Name=A0 Definition=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Value=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Derivative Info.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0------------------------------------------------------------------------= -------- =A0! R1=A0=A0=A0 R(1,3)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 3.9996=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0023=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R2=A0=A0=A0 R(1,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.003=A0=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! R3=A0=A0=A0 R(1,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.003=A0=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! R4=A0=A0=A0 R(1,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 2.9817=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0009=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R5=A0=A0=A0 R(1,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 3.0732=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.001=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R6=A0=A0=A0 R(2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 3.9997=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0029=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R7=A0=A0=A0 R(2,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0.9737=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0004=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R8=A0=A0=A0 R(2,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0.9697=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0007=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R9=A0=A0=A0 R(3,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0.9722=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0013=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R10=A0=A0 R(3,10)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.96= 64=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! R11=A0=A0 R(3,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.74= 28=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0002=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 ! =A0! R12=A0=A0 R(4,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.= 4728=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0008=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 ! =A0! R13=A0=A0 R(4,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.98= 1=A0=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0003=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R14=A0=A0 R(4,12)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.96= 59=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! A1=A0=A0=A0 A(3,1,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 99.0096= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! A2=A0=A0=A0 A(3,1,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 99.0096= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! A3=A0=A0=A0 A(3,1,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 68.5648= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! A4=A0=A0=A0 A(5,1,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 104.9845= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0007=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A5=A0=A0=A0 A(5,1,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 60.6293= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0003=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A6=A0=A0=A0 A(5,1,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 101.859=A0= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A7=A0=A0=A0 A(6,1,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 60.6293= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0003=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A8=A0=A0=A0 A(6,1,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 101.859=A0= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A9=A0=A0=A0 A(7,1,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 73.3866= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! A10=A0=A0 A(4,2,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.2523= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.001=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 ! =A0! A11=A0=A0 A(7,2,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 110.0485=A0= =A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 ! =A0! A12=A0=A0 A(1,3,10)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 126.5996=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A13=A0=A0 A(1,3,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 96.7028=A0= =A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 ! =A0! A14=A0=A0 A(9,3,10)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 111.1913=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A15=A0=A0 A(9,3,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 112.1111=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A16=A0=A0 A(10,3,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 136.6976=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A17=A0=A0 A(2,4,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 95.2594=A0= =A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0002=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 ! =A0! A18=A0=A0 A(2,4,12)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 154.9369=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A19=A0=A0 A(8,4,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 106.7444=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0002=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A20=A0=A0 A(8,4,12)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 143.4519=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A21=A0=A0 A(11,4,12)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 109.8037=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0003=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! A22=A0=A0 L(1,7,2,4,-1)=A0=A0=A0=A0=A0=A0=A0=A0 285.8641=A0=A0=A0=A0= =A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0011=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! =A0! A23=A0=A0 L(3,11,4,2,-1)=A0=A0=A0=A0=A0=A0=A0 168.2659=A0=A0=A0=A0=A0= =A0=A0=A0 -DE/DX =3D=A0=A0 -0.0003=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! A24=A0=A0 L(1,7,2,4,-2)=A0=A0=A0=A0=A0=A0=A0=A0 180.0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! A25=A0=A0 L(3,11,4,2,-2)=A0=A0=A0=A0=A0=A0=A0 180.0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 ! =A0! D1=A0=A0=A0 D(3,1,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! D2=A0=A0=A0 D(3,1,2,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 180.0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! D3=A0=A0=A0 D(5,1,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 102.9058=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! D4=A0=A0=A0 D(5,1,2,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -77.0942=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! D5=A0=A0=A0 D(6,1,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -102.9058=A0=A0= =A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0! 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5.907378=A0=A0 4.894293=A0=A0 3.275922=A0=A0 0.9= 67506=A0=A0 5.814764 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0= =A0=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0 9=A0= =A0=A0=A0=A0=A0=A0=A0 10 =A0=A0=A0=A0 6=A0 H=A0=A0=A0 0.000000 =A0=A0=A0=A0 7=A0 H=A0=A0=A0 2.652829=A0=A0 0.000000 =A0=A0=A0=A0 8=A0 H=A0=A0=A0 3.136535=A0=A0 1.592257=A0=A0 0.000000 =A0=A0=A0=A0 9=A0 H=A0=A0=A0 3.418096=A0=A0 3.617456=A0=A0 5.101177=A0=A0 0= .000000 =A0=A0=A0 10=A0 H=A0=A0=A0 4.988824=A0=A0 4.962090=A0=A0 6.519933=A0=A0 1.6= 00445=A0=A0 0.000000 =A0=A0=A0 11=A0 H=A0=A0=A0 4.584076=A0=A0 3.272932=A0=A0 4.836802=A0=A0 2.3= 04093=A0=A0 2.523753 =A0=A0=A0 12=A0 H=A0=A0=A0 5.814764=A0=A0 3.920311=A0=A0 5.281894=A0=A0 3.9= 06711=A0=A0 3.905890 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 11=A0=A0=A0=A0=A0=A0= =A0=A0 12 =A0=A0=A0 11=A0 H=A0=A0=A0 0.000000 =A0=A0=A0 12=A0 H=A0=A0=A0 1.602627=A0=A0 0.000000 =A0Stoichiometry=A0=A0=A0 H8O4 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-2.501070=A0=A0=A0 0.069787=A0=A0=A0 0.000000 =A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -0.827351=A0=A0=A0 2.227623=A0=A0=A0 0.000000 =A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 0.782472=A0=A0 -2.214584=A0=A0=A0 0.000000 =A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 2.445684=A0=A0 -0.071777=A0=A0=A0 0.000000 =A0=A0=A0 5=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -2.299150=A0=A0=A0 0.633470=A0=A0=A0 0.765799 =A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -2.299150=A0=A0=A0 0.633470=A0=A0 -0.765799 =A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 0.000000=A0=A0=A0 1.712804=A0=A0=A0 0.000000 =A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -0.629035=A0=A0=A0 3.175540=A0=A0=A0 0.000000 =A0=A0=A0 9=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -0.138519=A0=A0 -1.901999=A0=A0=A0 0.000000 =A0=A0 10=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0 0.824466=A0=A0 -3.180313=A0=A0=A0 0.000000 =A0=A0 11=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0 1.945446=A0=A0 -0.919177=A0=A0=A0 0.000000 =A0=A0 12=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0 3.398064=A0=A0 -0.242189=A0=A0=A0 0.000000 =A0--------------------------------------------------------------------- =A0Rotational constants (GHZ):=A0=A0=A0=A0=A0 3.6566956=A0=A0=A0=A0=A0 1.71= 61673=A0=A0=A0=A0=A0 1.1744164 =A0********************************************************************** =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Population analysis using the SCF density= . =A0********************************************************************** =A0Electronic spatial extent (au):=A0 =3D=A0=A0 919.2008 =A0Charge=3D=A0=A0=A0=A0 0.0000 electrons =A0Dipole moment (field-independent basis, Debye): =A0=A0=A0 X=3D=A0=A0=A0=A0 1.8028=A0=A0=A0 Y=3D=A0=A0=A0 -0.6387=A0=A0=A0 Z= =3D=A0=A0=A0=A0 0.0000=A0 Tot=3D=A0=A0=A0=A0 1.9126 =A0Quadrupole moment (field-independent basis, Debye-Ang): =A0=A0 XX=3D=A0=A0 -30.6350=A0=A0 YY=3D=A0=A0=A0 -7.6894=A0=A0 ZZ=3D=A0=A0 = -26.4884 =A0=A0 XY=3D=A0=A0=A0 -5.0915=A0=A0 XZ=3D=A0=A0=A0=A0 0.0000=A0=A0 YZ=3D=A0= =A0=A0=A0 0.0000 =A0Traceless Quadrupole moment (field-independent basis, Debye-Ang): =A0=A0 XX=3D=A0=A0=A0 -9.0307=A0=A0 YY=3D=A0=A0=A0 13.9149=A0=A0 ZZ=3D=A0= =A0=A0 -4.8841 =A0=A0 XY=3D=A0=A0=A0 -5.0915=A0=A0 XZ=3D=A0=A0=A0=A0 0.0000=A0=A0 YZ=3D=A0= =A0=A0=A0 0.0000 =A0Octapole moment (field-independent basis, Debye-Ang**2): =A0 XXX=3D=A0=A0=A0 53.7799=A0 YYY=3D=A0=A0=A0 -7.6173=A0 ZZZ=3D=A0=A0=A0= =A0 0.0000=A0 XYY=3D=A0=A0=A0=A0 5.7536 =A0 XXY=3D=A0=A0=A0 -2.5321=A0 XXZ=3D=A0=A0=A0=A0 0.0000=A0 XZZ=3D=A0=A0=A0= -7.1177=A0 YZZ=3D=A0=A0=A0=A0 1.2264 =A0 YYZ=3D=A0=A0=A0=A0 0.0000=A0 XYZ=3D=A0=A0=A0=A0 0.0000 =A0Hexadecapole moment (field-independent basis, Debye-Ang**3): =A0XXXX=3D=A0 -509.3830 YYYY=3D=A0 -156.7525 ZZZZ=3D=A0=A0 -23.2511 XXXY=3D= =A0=A0=A0 30.6051 =A0XXXZ=3D=A0=A0=A0=A0 0.0000 YYYX=3D=A0=A0=A0 48.4794 YYYZ=3D=A0=A0=A0=A0 = 0.0000 ZZZX=3D=A0=A0=A0=A0 0.0000 =A0ZZZY=3D=A0=A0=A0=A0 0.0000 XXYY=3D=A0 -160.2397 XXZZ=3D=A0=A0 -90.8949 Y= YZZ=3D=A0=A0 -82.4570 =A0XXYZ=3D=A0=A0=A0=A0 0.0000 YYXZ=3D=A0=A0=A0=A0 0.0000 ZZXY=3D=A0=A0=A0 2= 6.3538 =A0Atom=A0=A0 7 needs variable=A0=A0 8=3D=A0=A0 0.9744477035 but is=A0=A0= =A0 0.9720898606 =A0Input z-matrix variables are not compatible with final structure. =A0FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 MAUDE BY TENNYSON =A0Error termination request processed by link 9999. =A0Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 = 2010. =A0Job cpu time:=A0 0 days=A0 1 hours 13 minutes 15.0 seconds. =A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 20 Int=3D=A0=A0=A0=A0=A0 0 = D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 11 Scr=3D=A0=A0=A0=A0=A0 1 =A0Any insight would be very helpful. =A0Thanks! =0A=0A=0A --0-1227340318-1294163513=:8477 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable






=


HI
> I'm doing a (what I thought was simple) test job of=  tow water molecules whith supermolecule methode using B3LYP=
and I use the following input job
# opt=3D(modredundant,maxcyc= les=3D999), Int(Grid=3DULTRAFIN)  B3LYP/6-311g
g counterpoise=3D2I have the error message  and i use the keyword int=3Dgrid=3Dult= rafine
 
 
      Item      = ;         Value   &n= bsp; Threshold  Converged?
 Maximum Force   &nb= sp;        0.000882   &nb= sp; 0.000450     NO
 RMS   &nbs= p; Force            = 0.000269     0.000300     NO
Maximum Displacement     0.056470   = ;  0.001800     NO
 RMS   =   Displacement     0.014132    = ; 0.001200     NO
 Predicted change in Energy= =3D-1.659919D-03
 Optimization stopped.
    -- Nu= mber of steps exceeded,  NStep=3D 100
    -- Flag re= set to prevent archiving.
       &nbs= p;            &= nbsp;      ----------------------------
 &= nbsp;           &nbs= p;             = ! Non-Optimized Parameters !
           &nb= sp;            =    ! (Angstroms and Degrees)  !
 -------------------= -------           &n= bsp;            = ;    --------------------------
 ! Name  Defini= tion            = ;  Value          Derivat= ive Info.           =      !
 ---------------------------------------= -----------------------------------------
 ! R1    R= (1,3)           &nbs= p;      3.9996         -DE/DX =3D &nb= sp; -0.0023          &nbs= p;   !
 ! R2    R(1,5)   &n= bsp;            = ;  1.003          -DE/DX = =3D    0.0        &n= bsp;        !
 ! R3  &= nbsp; R(1,6)          &nb= sp;       1.003     =      -DE/DX =3D    0.0   =             &nb= sp; !
 ! R4    R(1,7)     &= nbsp;            2.9817         -DE/DX =3D &nb= sp; -0.0009          &nbs= p;   !
 ! R5    R(1,9)   &n= bsp;            = ;  3.0732         -DE/DX =3D&n= bsp;  -0.001         &nbs= p;     !
 ! R6    R(2,4) &n= bsp;            = ;    3.9997         = -DE/DX =3D   -0.0029       &nb= sp;      !
 ! R7    R(2,7)&= nbsp;           &nbs= p;     0.9737         -DE/DX =3D &nb= sp;  0.0004          = ;    !
 ! R8    R(2,8)  &nb= sp;            =    0.9697         -DE/DX = =3D    0.0007        = ;      !
 ! R9    R(3,9)&nb= sp;            =      0.9722       &n= bsp; -DE/DX =3D   -0.0013      &nbs= p;       !
 ! R10   R(3,10)=             &nb= sp;    0.9664         -DE/DX =3D &nb= sp; -0.0001          &nbs= p;   !
 ! R11   R(3,11)    =              1.= 7428         -DE/DX =3D  =   0.0002          &n= bsp;   !
 ! R12   R(4,8)    = ;            &n= bsp; 4.4728         -DE/DX =3D = ;  -0.0008          =     !
 ! R13   R(4,11)   &n= bsp;            = ; 0.981          -DE/DX =3D    0.0003       &nbs= p;      !
 ! R14   R(4,12) =             &nb= sp;   0.9659         -DE/= DX =3D    0.0        = ;         !
 ! A1 &nbs= p;  A(3,1,5)         &nbs= p;     99.0096       = ;  -DE/DX =3D    0.0      = ;           !
 ! = A2    A(3,1,6)       &nbs= p;       99.0096     = ;    -DE/DX =3D    0.0            = ;     !
 ! A3    A(3,1,7) &= nbsp;           &nbs= p; 68.5648         -DE/DX =3D =    0.0          = ;       !
 ! A4    A(5= ,1,6)           &nbs= p;  104.9845         -DE/DX = =3D   -0.0007        &nbs= p;     !
 ! A5    A(5,1,7) =             &nb= sp; 60.6293         -DE/DX =3D = ;  -0.0003           &= nbsp;  !
 ! A6    A(5,1,9)   &nb= sp;          101.859 &nbs= p;        -DE/DX =3D    0= .0001           &nbs= p;  !
 ! A7    A(6,1,7)    =            60.6293 &= nbsp;       -DE/DX =3D   -0.0003&nb= sp;            = !
 ! A8    A(6,1,9)     &n= bsp;        101.859   &nb= sp;      -DE/DX =3D    0.0001 =              !
 ! A9    A(7,1,9)     &n= bsp;         73.3866  &nb= sp;      -DE/DX =3D    0.0 &nb= sp;            =    !
 ! A10   A(4,2,7)    &= nbsp;           3.2523&nb= sp;        -DE/DX =3D    = 0.001           &nbs= p;   !
 ! A11   A(7,2,8)    = ;          110.0485  = ;       -DE/DX =3D    0.0001&n= bsp;            = ; !
 ! A12   A(1,3,10)           = ;  126.5996         -DE/DX =3D=     0.0001        &n= bsp;     !
 ! A13   A(1,3,11) &n= bsp;            96.7= 028         -DE/DX =3D   = -0.0001           &n= bsp;  !
 ! A14   A(9,3,10)    &n= bsp;        111.1913   &n= bsp;     -DE/DX =3D   -0.0001  &nbs= p;           !
 != A15   A(9,3,11)        &= nbsp;    112.1111         -DE/DX =3D &= nbsp;  0.0001         &nb= sp;    !
 ! A16   A(10,3,11)  &n= bsp;         136.6976  &n= bsp;      -DE/DX =3D    0.0 &n= bsp;            = ;   !
 ! A17   A(2,4,11)    = ;          95.2594  =        -DE/DX =3D   -0.0002 &n= bsp;            ! ! A18   A(2,4,12)       = ;      154.9369      = ;   -DE/DX =3D   -0.0001           &= nbsp;  !
 ! A19   A(8,4,11)    &= nbsp;        106.7444   &= nbsp;     -DE/DX =3D   -0.0002  &nb= sp;           !
 = ! A20   A(8,4,12)        =      143.4519       =   -DE/DX =3D   -0.0001      &n= bsp;       !
 ! A21   A(11,= 4,12)            109= .8037         -DE/DX =3D  = ;  0.0003          &= nbsp;   !
 ! A22   L(1,7,2,4,-1)         285.8641&nbs= p;        -DE/DX =3D   -0.0011=             &nb= sp; !
 ! A23   L(3,11,4,2,-1)    &nbs= p;   168.2659         -DE= /DX =3D   -0.0003        =       !
 ! A24   L(1,7,2,4,-2)&n= bsp;        180.0    = ;        -DE/DX =3D    0.= 0            &n= bsp;    !
 ! A25   L(3,11,4,2,-2) &nb= sp;      180.0      =       -DE/DX =3D    0.0            = ;     !
 ! D1    D(3,1,2,4) = ;             0= .0            -DE/DX= =3D    0.0        &= nbsp;        !
 ! D2  =   D(3,1,2,8)         &nbs= p;  180.0          &= nbsp; -DE/DX =3D    0.0      &= nbsp;          !
 ! D3=     D(5,1,2,4)       &nbs= p;    102.9058       &nbs= p; -DE/DX =3D    0.0001           &n= bsp;  !
 ! D4    D(5,1,2,8)   &n= bsp;        -77.0942   &n= bsp;     -DE/DX =3D    0.0001  = ;            !
&n= bsp;! D5    D(6,1,2,4)      &n= bsp;    -102.9058       &= nbsp; -DE/DX =3D   -0.0001      &nb= sp;       !
 ! D6    D= (6,1,2,8)           =   77.0942         -DE/DX =3D&n= bsp;  -0.0001         &nb= sp;    !
 ! D7    D(9,1,2,4)          &nbs= p;   0.0         &nb= sp;  -DE/DX =3D    0.0     &nb= sp;           !
 = ! D8    D(9,1,2,8)       =      180.0       &nb= sp;    -DE/DX =3D    0.0   &nb= sp;            = !
 ! D9    D(5,1,3,10)     = ;      126.5651      = ;   -DE/DX =3D    0.0004    &n= bsp;         !
 ! D10 =   D(5,1,3,11)           -5= 3.4349         -DE/DX =3D &nbs= p;  0.0004          =     !
 ! D11   D(6,1,3,10)  &nbs= p;       -126.5651    &nb= sp;    -DE/DX =3D   -0.0004    = ;          !
 ! D12&nb= sp;  D(6,1,3,11)         =    53.4349         -DE/DX= =3D   -0.0004        &nb= sp;     !
 ! D13   D(7,1,3,10) &= nbsp;         180.0  &nbs= p;         -DE/DX =3D    0.0        &= nbsp;        !
 ! D14  = ; D(7,1,3,11)          &n= bsp;  0.0          &= nbsp; -DE/DX =3D    0.0      &= nbsp;          !
 ! D1= 5   D(7,2,4,11)        &n= bsp;  180.0          = ;  -DE/DX =3D    0.0      = ;           !
 ! = D16   D(7,2,4,12)        =      0.0        = ;    -DE/DX =3D    0.0            = ;     !
 ! D17   D(1,3,4,2) &nbs= p;            0.0&nb= sp;           -DE/DX =3D&= nbsp;   0.0         =         !
 ! D18   D(1= ,3,4,8)           &n= bsp;  0.0          &= nbsp; -DE/DX =3D    0.0      &= nbsp;          !
 ! D1= 9   D(1,3,4,12)        &n= bsp;  180.0          = ;  -DE/DX =3D    0.0            = ;     !
 ! D20   D(9,3,4,2) &nbs= p;            0.0&nb= sp;           -DE/DX =3D&= nbsp;   0.0         =         !
 ! D21   D(9= ,3,4,8)           &n= bsp;  0.0          &= nbsp; -DE/DX =3D    0.0      &= nbsp;          !
 ! D2= 2   D(9,3,4,12)        &n= bsp;  180.0          = ;  -DE/DX =3D    0.0            = ;     !
 ! D23   D(10,3,4,2) &nb= sp;         180.0   =          -DE/DX =3D  &nbs= p; 0.0           &nb= sp;     !
 ! D24   D(10,3,4,8) &= nbsp;         180.0  &nbs= p;         -DE/DX =3D  &n= bsp; 0.0           &= nbsp;     !
 ! D25   D(10,3,4,12)&nbs= p;           0.0 &nb= sp;          -DE/DX =3D &= nbsp;  0.0            = ;     !
 --------------------------------------= ------------------------------------------
 GradGradGradGradGradGra= dGradGradGradGradGradGradGradGradGradGradGradGrad
           &nbs= p;            &= nbsp; Input orientation:        &nb= sp;            =     
 ----------------------------------------= -----------------------------
 Center     Atomi= c     Atomic       &= nbsp;      Coordinates (Angstroms)
 Number=      Number      Type &nb= sp;            X&nbs= p;          Y   = ;        Z
 ---------------------------------------------------------------= ------
    1       &nb= sp;  8          &nbs= p;  0        0.184505  &n= bsp; 0.000000    0.154984
    2  = ;        8     =         0     &= nbsp;  0.033034    0.000000    2.881640<= BR>    3        &nbs= p; 8            = ; 0        4.161469    0.= 000000    0.583652
    4   =        8             = 0        4.011921    0.00= 0000    3.292071
    5   &n= bsp;      1      &nb= sp;      0       -0.= 032703   -0.765799    0.712955
  &nbs= p; 6          1  &nb= sp;          0  &nbs= p;    -0.032703    0.765799   = 0.712955
    7       =    1          &= nbsp;  0        0.995253  = ;  0.000000    3.035531
    8          1   = ;          0   =     -0.438867    0.000000    3= .727326
    9       &n= bsp;  1          &nb= sp;  0        3.261177  &= nbsp; 0.000000    0.215677
   10  &nb= sp;       1     &nbs= p;       0      = ;  4.826475    0.000000   -0.117892
 =   11          1 &nbs= p;           0  = ;      4.189967    0.000000    2.324276
   12   &n= bsp;      1      &nb= sp;      0      &nbs= p; 4.842678    0.000000    3.787965
 = ---------------------------------------------------------------------
&n= bsp;            = ;       Distance matrix (angstroms):
 = ;            &n= bsp;      1      &nb= sp;   2          3&n= bsp;         4   &nb= sp;      5
     1  O&n= bsp;   0.000000
     2  O    2.730860   0.000000
   &nb= sp; 3  O    4.000000   4.724906   0= .000000
     4  O    4.948780&nb= sp;  4.000000   2.712545   0.000000
  = ;   5  H    0.972090   2.300862&nbs= p;  4.265472   4.857702   0.000000
  =    6  H    0.972090   2.300862 = ;  4.265472   4.857702   1.531598
  &= nbsp;  7  H    2.992467   0.974448 =   4.004577   3.027557   2.652829
  &n= bsp;  8  H    3.626323   0.968439 &= nbsp; 5.571875   4.472020   3.136535
  &nb= sp;  9  H    3.077270   4.186678   0.972590   3.166673   3.418096    10  H    4.649983   5.654= 580   0.966641   3.505901   4.988824
 = ;   11  H    4.555168   4.194133&nb= sp;  1.740858   0.984036   4.584076
  = ;  12  H    5.907378   4.894293 &nb= sp; 3.275922   0.967506   5.814764
   = ;            &n= bsp;    6        &nb= sp; 7          8  &n= bsp;       9     &nb= sp;   10
     6  H    = 0.000000
     7  H    2.652829   0.000000
     8  H &= nbsp;  3.136535   1.592257   0.000000
 &nb= sp;   9  H    3.418096   3.617456&n= bsp;  5.101177   0.000000
    10  H&n= bsp;   4.988824   4.962090   6.519933 &n= bsp; 1.600445   0.000000
    11  H &n= bsp;  4.584076   3.272932   4.836802   2= .304093   2.523753
    12  H  &n= bsp; 5.814764   3.920311   5.281894   3.90671= 1   3.905890
        &= nbsp;          11  &= nbsp;      12
    11  H&nbs= p;   0.000000
    12  H    1.602627   0.000000
 Stoichiometry&n= bsp;   H8O4
 Framework group  CS[SG(H6O4),X(H2)]
=  Deg. of freedom    20
 Full point group &= nbsp;           &nbs= p;   CS
 Largest Abelian subgroup    =      CS      NOp   2=
 Largest concise Abelian subgroup CS     = NOp   2
         = ;            &n= bsp;   Standard orientation:      &= nbsp;           &nbs= p;     
 ----------------------------------------------------------------= -----
 Center     Atomic    = ; Atomic           &= nbsp;  Coordinates (Angstroms)
 Number    = Number      Type     &nb= sp;        X    &nbs= p;      Y       = ;    Z
 --------------------------------------------= -------------------------
    1    &n= bsp;     8       &nb= sp;     0       -2.501070=     0.069787    0.000000
   = ; 2          8             = 0       -0.827351    2.227623&= nbsp;   0.000000
    3    &= nbsp;     8       &n= bsp;     0        0.= 782472   -2.214584    0.000000
  &nbs= p; 4          8  &nb= sp;          0  &nbs= p;     2.445684   -0.071777   = 0.000000
    5       =    1          &= nbsp;  0       -2.299150  &nbs= p; 0.633470    0.765799
    6          1   = ;          0   =     -2.299150    0.633470   -0.7657= 99
    7        &= nbsp; 1           &n= bsp; 0        0.000000   = 1.712804    0.000000
    8  &nb= sp;       1     &nbs= p;       0      = ; -0.629035    3.175540    0.000000
 =    9          1 = ;            0 =       -0.138519   -1.901999    0.000000
   10   &= nbsp;      1      &n= bsp;      0      &nb= sp; 0.824466   -3.180313    0.000000
 &nbs= p; 11          1  &n= bsp;          0  &nb= sp;     1.945446   -0.919177   = ; 0.000000
   12       &nbs= p;  1           = ;  0        3.398064   -0= .242189    0.000000
 -------------------------------= --------------------------------------
 Rotational constants (GHZ):=       3.6566956      1.7161673    &= nbsp; 1.1744164
 ****************************************************************= ******
            Pop= ulation analysis using the SCF density.
 ****************************************************************= ******
 Electronic spatial extent (au):  <R**2>=3D  = ; 919.2008
 Charge=3D     0.0000 electrons
&= nbsp;Dipole moment (field-independent basis, Debye):
    = X=3D     1.8028    Y=3D   = ; -0.6387    Z=3D     0.0000  Tot= =3D     1.9126
 Quadrupole moment (field-indepe= ndent basis, Debye-Ang):
   XX=3D   -30.6350 &n= bsp; YY=3D    -7.6894   ZZ=3D   -26.4884=
   XY=3D    -5.0915   XZ=3D &nb= sp;   0.0000   YZ=3D     0.0000
=  Traceless Quadrupole moment (field-independent basis, Debye-Ang):
=    XX=3D    -9.0307   YY=3D  &= nbsp; 13.9149   ZZ=3D    -4.8841
   X= Y=3D    -5.0915   XZ=3D     0.0000   YZ=3D=      0.0000
 Octapole moment (field-independent= basis, Debye-Ang**2):
  XXX=3D    53.7799  YYY= =3D    -7.6173  ZZZ=3D     0.0000&n= bsp; XYY=3D     5.7536
  XXY=3D  &nbs= p; -2.5321  XXZ=3D     0.0000  XZZ=3D &n= bsp;  -7.1177  YZZ=3D     1.2264
  YY= Z=3D     0.0000  XYZ=3D     0.= 0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):<= BR> XXXX=3D  -509.3830 YYYY=3D  -156.7525 ZZZZ=3D  = ; -23.2511 XXXY=3D    30.6051
 XXXZ=3D  &n= bsp;  0.0000 YYYX=3D    48.4794 YYYZ=3D  &nbs= p;  0.0000 ZZZX=3D     0.0000
 ZZZY=3D&nbs= p;    0.0000 XXYY=3D  -160.2397 XXZZ=3D   -90.8949 YYZZ=3D   -= 82.4570
 XXYZ=3D     0.0000 YYXZ=3D  =    0.0000 ZZXY=3D    26.3538
 Atom &n= bsp; 7 needs variable   8=3D   0.9744477035 but is = ;   0.9720898606
 Input z-matrix variables are not compat= ible with final structure.

 FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
&nb= sp;          MAUDE BY TENNYSON=
 Error termination request processed by link 9999.
 Error = termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 2010.
=  Job cpu time:  0 days  1 hours 13 minutes 15.0 seconds.
=  File lengths (MBytes):  RWF=3D     20 Int=3D=       0 D2E=3D      0 Chk= =3D     11 Scr=3D      1
 Any insight would be very helpful.

 Thanks!





=0A=0A=0A=0A=0A --0-1227340318-1294163513=:8477-- From owner-chemistry@ccl.net Tue Jan 4 15:22:00 2011 From: "Close, David M. CLOSED||mail.etsu.edu" To: CCL Subject: CCL:G: help Message-Id: <-43511-110104142723-1854-5eaDfcdjCptoThMd+YeF/A..server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_" Date: Tue, 4 Jan 2011 19:27:01 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED(_)mail.etsu.edu] --_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Bilel: There are likely several problems. It is actually fairly difficult to pl= ace water molecules around some molecule. The only hint we have is that yo= u exceeded the number of optimization steps. One solution is to animate th= e steps to see what's happening. For example, you may be close to a realis= tic solution, but the waters are oscillating back and forth in a very shall= ow potential energy surface. Also it depends where you placed the water mo= lecules, and where they ended up. If the waters started out near each othe= r it often happens that they prefer to form a dimer rather than interact in= dividually with the main molecule. Regards, Dave Close > From: owner-chemistry+closed=3D=3Detsu.edu,,ccl.net [mailto:owner-chemistry+= closed=3D=3Detsu.edu,,ccl.net] On Behalf Of Bilel Mansouri bilelmansouri80-,= -yahoo.fr Sent: Tuesday, January 04, 2011 12:52 PM To: Close, David M. Subject: CCL:G: help HI > I'm doing a (what I thought was simple) test job of tow water molecules w= hith supermolecule methode using B3LYP and I use the following input job # opt=3D(modredundant,maxcycles=3D999), Int(Grid=3DULTRAFIN) B3LYP/6-311g g counterpoise=3D2 I have the error message and i use the keyword int=3Dgrid=3Dultrafine Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000269 0.000300 NO Maximum Displacement 0.056470 0.001800 NO RMS Displacement 0.014132 0.001200 NO Predicted change in Energy=3D-1.659919D-03 Optimization stopped. -- Number of steps exceeded, NStep=3D 100 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- --------------------= ------ ! Name Definition Value Derivative Info. = ! --------------------------------------------------------------------------= ------ ! R1 R(1,3) 3.9996 -DE/DX =3D -0.0023 = ! ! R2 R(1,5) 1.003 -DE/DX =3D 0.0 = ! ! R3 R(1,6) 1.003 -DE/DX =3D 0.0 = ! ! R4 R(1,7) 2.9817 -DE/DX =3D -0.0009 = ! ! R5 R(1,9) 3.0732 -DE/DX =3D -0.001 = ! ! R6 R(2,4) 3.9997 -DE/DX =3D -0.0029 = ! ! R7 R(2,7) 0.9737 -DE/DX =3D 0.0004 = ! ! R8 R(2,8) 0.9697 -DE/DX =3D 0.0007 = ! ! R9 R(3,9) 0.9722 -DE/DX =3D -0.0013 = ! ! R10 R(3,10) 0.9664 -DE/DX =3D -0.0001 = ! ! R11 R(3,11) 1.7428 -DE/DX =3D 0.0002 = ! ! R12 R(4,8) 4.4728 -DE/DX =3D -0.0008 = ! ! R13 R(4,11) 0.981 -DE/DX =3D 0.0003 = ! ! R14 R(4,12) 0.9659 -DE/DX =3D 0.0 = ! ! A1 A(3,1,5) 99.0096 -DE/DX =3D 0.0 = ! ! A2 A(3,1,6) 99.0096 -DE/DX =3D 0.0 = ! ! A3 A(3,1,7) 68.5648 -DE/DX =3D 0.0 = ! ! A4 A(5,1,6) 104.9845 -DE/DX =3D -0.0007 = ! ! A5 A(5,1,7) 60.6293 -DE/DX =3D -0.0003 = ! ! A6 A(5,1,9) 101.859 -DE/DX =3D 0.0001 = ! ! A7 A(6,1,7) 60.6293 -DE/DX =3D -0.0003 = ! ! A8 A(6,1,9) 101.859 -DE/DX =3D 0.0001 = ! ! A9 A(7,1,9) 73.3866 -DE/DX =3D 0.0 = ! ! A10 A(4,2,7) 3.2523 -DE/DX =3D 0.001 = ! ! A11 A(7,2,8) 110.0485 -DE/DX =3D 0.0001 = ! ! A12 A(1,3,10) 126.5996 -DE/DX =3D 0.0001 = ! ! A13 A(1,3,11) 96.7028 -DE/DX =3D -0.0001 = ! ! A14 A(9,3,10) 111.1913 -DE/DX =3D -0.0001 = ! ! A15 A(9,3,11) 112.1111 -DE/DX =3D 0.0001 = ! ! A16 A(10,3,11) 136.6976 -DE/DX =3D 0.0 = ! ! A17 A(2,4,11) 95.2594 -DE/DX =3D -0.0002 = ! ! A18 A(2,4,12) 154.9369 -DE/DX =3D -0.0001 = ! ! A19 A(8,4,11) 106.7444 -DE/DX =3D -0.0002 = ! ! A20 A(8,4,12) 143.4519 -DE/DX =3D -0.0001 = ! ! A21 A(11,4,12) 109.8037 -DE/DX =3D 0.0003 = ! ! A22 L(1,7,2,4,-1) 285.8641 -DE/DX =3D -0.0011 = ! ! A23 L(3,11,4,2,-1) 168.2659 -DE/DX =3D -0.0003 = ! ! A24 L(1,7,2,4,-2) 180.0 -DE/DX =3D 0.0 = ! ! A25 L(3,11,4,2,-2) 180.0 -DE/DX =3D 0.0 = ! ! D1 D(3,1,2,4) 0.0 -DE/DX =3D 0.0 = ! ! D2 D(3,1,2,8) 180.0 -DE/DX =3D 0.0 = ! ! D3 D(5,1,2,4) 102.9058 -DE/DX =3D 0.0001 = ! ! D4 D(5,1,2,8) -77.0942 -DE/DX =3D 0.0001 = ! ! D5 D(6,1,2,4) -102.9058 -DE/DX =3D -0.0001 = ! ! D6 D(6,1,2,8) 77.0942 -DE/DX =3D -0.0001 = ! ! D7 D(9,1,2,4) 0.0 -DE/DX =3D 0.0 = ! ! D8 D(9,1,2,8) 180.0 -DE/DX =3D 0.0 = ! ! D9 D(5,1,3,10) 126.5651 -DE/DX =3D 0.0004 = ! ! D10 D(5,1,3,11) -53.4349 -DE/DX =3D 0.0004 = ! ! D11 D(6,1,3,10) -126.5651 -DE/DX =3D -0.0004 = ! ! D12 D(6,1,3,11) 53.4349 -DE/DX =3D -0.0004 = ! ! D13 D(7,1,3,10) 180.0 -DE/DX =3D 0.0 = ! ! D14 D(7,1,3,11) 0.0 -DE/DX =3D 0.0 = ! ! D15 D(7,2,4,11) 180.0 -DE/DX =3D 0.0 = ! ! D16 D(7,2,4,12) 0.0 -DE/DX =3D 0.0 = ! ! D17 D(1,3,4,2) 0.0 -DE/DX =3D 0.0 = ! ! D18 D(1,3,4,8) 0.0 -DE/DX =3D 0.0 = ! ! D19 D(1,3,4,12) 180.0 -DE/DX =3D 0.0 = ! ! D20 D(9,3,4,2) 0.0 -DE/DX =3D 0.0 = ! ! D21 D(9,3,4,8) 0.0 -DE/DX =3D 0.0 = ! ! D22 D(9,3,4,12) 180.0 -DE/DX =3D 0.0 = ! ! D23 D(10,3,4,2) 180.0 -DE/DX =3D 0.0 = ! ! D24 D(10,3,4,8) 180.0 -DE/DX =3D 0.0 = ! ! D25 D(10,3,4,12) 0.0 -DE/DX =3D 0.0 = ! --------------------------------------------------------------------------= ------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.184505 0.000000 0.154984 2 8 0 0.033034 0.000000 2.881640 3 8 0 4.161469 0.000000 0.583652 4 8 0 4.011921 0.000000 3.292071 5 1 0 -0.032703 -0.765799 0.712955 6 1 0 -0.032703 0.765799 0.712955 7 1 0 0.995253 0.000000 3.035531 8 1 0 -0.438867 0.000000 3.727326 9 1 0 3.261177 0.000000 0.215677 10 1 0 4.826475 0.000000 -0.117892 11 1 0 4.189967 0.000000 2.324276 12 1 0 4.842678 0.000000 3.787965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.730860 0.000000 3 O 4.000000 4.724906 0.000000 4 O 4.948780 4.000000 2.712545 0.000000 5 H 0.972090 2.300862 4.265472 4.857702 0.000000 6 H 0.972090 2.300862 4.265472 4.857702 1.531598 7 H 2.992467 0.974448 4.004577 3.027557 2.652829 8 H 3.626323 0.968439 5.571875 4.472020 3.136535 9 H 3.077270 4.186678 0.972590 3.166673 3.418096 10 H 4.649983 5.654580 0.966641 3.505901 4.988824 11 H 4.555168 4.194133 1.740858 0.984036 4.584076 12 H 5.907378 4.894293 3.275922 0.967506 5.814764 6 7 8 9 10 6 H 0.000000 7 H 2.652829 0.000000 8 H 3.136535 1.592257 0.000000 9 H 3.418096 3.617456 5.101177 0.000000 10 H 4.988824 4.962090 6.519933 1.600445 0.000000 11 H 4.584076 3.272932 4.836802 2.304093 2.523753 12 H 5.814764 3.920311 5.281894 3.906711 3.905890 11 12 11 H 0.000000 12 H 1.602627 0.000000 Stoichiometry H8O4 Framework group CS[SG(H6O4),X(H2)] Deg. of freedom 20 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.501070 0.069787 0.000000 2 8 0 -0.827351 2.227623 0.000000 3 8 0 0.782472 -2.214584 0.000000 4 8 0 2.445684 -0.071777 0.000000 5 1 0 -2.299150 0.633470 0.765799 6 1 0 -2.299150 0.633470 -0.765799 7 1 0 0.000000 1.712804 0.000000 8 1 0 -0.629035 3.175540 0.000000 9 1 0 -0.138519 -1.901999 0.000000 10 1 0 0.824466 -3.180313 0.000000 11 1 0 1.945446 -0.919177 0.000000 12 1 0 3.398064 -0.242189 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6566956 1.7161673 1.1744164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Electronic spatial extent (au): =3D 919.2008 Charge=3D 0.0000 electrons Dipole moment (field-independent basis, Debye): X=3D 1.8028 Y=3D -0.6387 Z=3D 0.0000 Tot=3D 1.912= 6 Quadrupole moment (field-independent basis, Debye-Ang): XX=3D -30.6350 YY=3D -7.6894 ZZ=3D -26.4884 XY=3D -5.0915 XZ=3D 0.0000 YZ=3D 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX=3D -9.0307 YY=3D 13.9149 ZZ=3D -4.8841 XY=3D -5.0915 XZ=3D 0.0000 YZ=3D 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX=3D 53.7799 YYY=3D -7.6173 ZZZ=3D 0.0000 XYY=3D 5.753= 6 XXY=3D -2.5321 XXZ=3D 0.0000 XZZ=3D -7.1177 YZZ=3D 1.226= 4 YYZ=3D 0.0000 XYZ=3D 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=3D -509.3830 YYYY=3D -156.7525 ZZZZ=3D -23.2511 XXXY=3D 30.605= 1 XXXZ=3D 0.0000 YYYX=3D 48.4794 YYYZ=3D 0.0000 ZZZX=3D 0.000= 0 ZZZY=3D 0.0000 XXYY=3D -160.2397 XXZZ=3D -90.8949 YYZZ=3D -82.457= 0 XXYZ=3D 0.0000 YYXZ=3D 0.0000 ZZXY=3D 26.3538 Atom 7 needs variable 8=3D 0.9744477035 but is 0.9720898606 Input z-matrix variables are not compatible with final structure. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 20= 10. Job cpu time: 0 days 1 hours 13 minutes 15.0 seconds. File lengths (MBytes): RWF=3D 20 Int=3D 0 D2E=3D 0 Chk=3D = 11 Scr=3D 1 Any insight would be very helpful. Thanks! --_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Bilel:

  There are likely seve= ral problems.  It is actually fairly difficult to place water molecule= s around some molecule.  The only hint we have is that you exceeded th= e number of optimization steps.  One solution is to animate the steps = to see what’s happening.  For example, you may be close to a rea= listic solution, but the waters are oscillating back and forth in a very sh= allow potential energy surface.  Also it depends where you placed the = water molecules, and where they ended up.  If the waters started out n= ear each other it often happens that they prefer to form a dimer rather tha= n interact individually with the main molecule.

  Regards, Dave Close

 

From: owner-chemistry+closed=3D=3Detsu.edu,,ccl.net [mailto:owner-chemis= try+closed=3D=3Detsu.edu,,ccl.net] On Behalf Of Bilel Mansouri bilelm= ansouri80-,-yahoo.fr
Sent: Tuesday, January 04, 2011 12:52 PM
= To: Close, David M.
Subject: CCL:G: help=

 

 

 

 <= /p>

 

 



HI
> I'm doing a (what I tho= ught was simple) test job of tow water molecules whith supermolec= ule methode using B3LYP

= and I use the following input job

# opt=3D(modredundant,maxcycles=3D9= 99), Int(Grid=3DULTRAFIN)  B3LYP/6-311g

g counterpoise=3D2=
I have the error message  and i use the keyword int=3D= grid=3Dultrafine

 <= /o:p>

 

      Item   &nb= sp;           Value =     Threshold  Converged?
 Maximum Force &= nbsp;          0.000882 &= nbsp;   0.000450     NO
 RMS &n= bsp;   Force         = ;   0.000269     0.000300   &n= bsp; NO

Maximum Displacement&nbs= p;    0.056470     0.001800  &= nbsp;  NO
 RMS     Displacement &nbs= p;   0.014132     0.001200   &= nbsp; NO
 Predicted change in Energy=3D-1.659919D-03
 Opti= mization stopped.
    -- Number of steps exceeded,  = NStep=3D 100
    -- Flag reset to prevent archiving.
&= nbsp;           &nbs= p;            &= nbsp; ----------------------------
      &= nbsp;           &nbs= p;        ! Non-Optimized Parameters !            &= nbsp;           &nbs= p;  ! (Angstroms and Degrees)  !
 -----------------------= ---            =             &nb= sp;   --------------------------
 ! Name  Definition=             &nb= sp; Value          Derivative = Info.           &nbs= p;    !
 -------------------------------------------= -------------------------------------
 ! R1    R(1,3= )            &n= bsp;     3.9996      &nbs= p;  -DE/DX =3D   -0.0023      =         !
 ! R2   = ; R(1,5)           &= nbsp;      1.003     &nbs= p;    -DE/DX =3D    0.0   &nbs= p;             = !
 ! R3    R(1,6)      = ;            1.003&n= bsp;         -DE/DX =3D  =   0.0           = ;      !
 ! R4    R(1,7)&nb= sp;            =      2.9817       &n= bsp; -DE/DX =3D   -0.0009      &nbs= p;       !
 ! R5    R(= 1,9)            = ;      3.0732      &= nbsp;  -DE/DX =3D   -0.001     &nbs= p;         !
 ! R6 &nb= sp;  R(2,4)          = ;        3.9997    &= nbsp;    -DE/DX =3D   -0.0029   &nb= sp;          !
 ! R7&n= bsp;   R(2,7)        &nbs= p;         0.9737   =       -DE/DX =3D    0.0004 &nb= sp;            !
=  ! R8    R(2,8)      &nbs= p;           0.9697 =         -DE/DX =3D    0.0= 007            =   !
 ! R9    R(3,9)    &nbs= p;             = 0.9722         -DE/DX =3D &nbs= p; -0.0013           = ;   !
 ! R10   R(3,10)    &= nbsp;            0.9= 664         -DE/DX =3D   = -0.0001           &n= bsp;  !
 ! R11   R(3,11)    &nbs= p;            1.7428=          -DE/DX =3D  &nbs= p; 0.0002           =    !
 ! R12   R(4,8)    &nb= sp;            = 4.4728         -DE/DX =3D &nb= sp; -0.0008          &nbs= p;   !
 ! R13   R(4,11)    =              0.= 981          -DE/DX =3D &= nbsp;  0.0003         &nb= sp;    !
 ! R14   R(4,12)   = ;            &n= bsp; 0.9659         -DE/DX =3D = ;   0.0         &nbs= p;       !
 ! A1    A(= 3,1,5)           &nb= sp;   99.0096         -DE= /DX =3D    0.0       &nbs= p;         !
 ! A2 &nb= sp;  A(3,1,6)         &nb= sp;     99.0096      &nbs= p;  -DE/DX =3D    0.0     &nbs= p;           !
 != A3    A(3,1,7)       &nb= sp;       68.5648    &nbs= p;    -DE/DX =3D    0.0   &nbs= p;             = !
 ! A4    A(5,1,6)     &nb= sp;        104.9845   &nb= sp;     -DE/DX =3D   -0.0007   = ;           !
 ! = A5    A(5,1,7)       &nbs= p;       60.6293     = ;    -DE/DX =3D   -0.0003    &= nbsp;         !
 ! A6 =    A(5,1,9)         =      101.859       &= nbsp;  -DE/DX =3D    0.0001    &nbs= p;         !
 ! A7 &nb= sp;  A(6,1,7)         &nb= sp;     60.6293      &nbs= p;  -DE/DX =3D   -0.0003      =         !
 ! A8   = ; A(6,1,9)           = ;   101.859         = -DE/DX =3D    0.0001      &nb= sp;       !
 ! A9    A= (7,1,9)           &n= bsp;   73.3866         -D= E/DX =3D    0.0       &nb= sp;         !
 ! A10 &= nbsp; A(4,2,7)          &= nbsp;     3.2523      &nb= sp;  -DE/DX =3D    0.001     &= nbsp;         !
 ! A11 = ;  A(7,2,8)          = ;    110.0485        = ; -DE/DX =3D    0.0001      &n= bsp;       !
 ! A12   A(1,3= ,10)            = ; 126.5996         -DE/DX =3D =    0.0001         &n= bsp;    !
 ! A13   A(1,3,11)  &n= bsp;           96.7028&nb= sp;        -DE/DX =3D   -0.000= 1            &n= bsp; !
 ! A14   A(9,3,10)     &n= bsp;       111.1913    &n= bsp;    -DE/DX =3D   -0.0001   &nbs= p;          !
 ! A15&n= bsp;  A(9,3,11)         &= nbsp;   112.1111         = -DE/DX =3D    0.0001      &nbs= p;       !
 ! A16   A(10,3,= 11)            136.6= 976         -DE/DX =3D  &= nbsp; 0.0           =       !
 ! A17   A(2,4,11) =              95= .2594         -DE/DX =3D  = ; -0.0002           =    !
 ! A18   A(2,4,12)    =          154.9369   =       -DE/DX =3D   -0.0001  &n= bsp;           !
 = ;! A19   A(8,4,11)        = ;     106.7444       = ;  -DE/DX =3D   -0.0002      &= nbsp;       !
 ! A20   A(8,= 4,12)           &nbs= p; 143.4519         -DE/DX =3D = ;  -0.0001          =     !
 ! A21   A(11,4,12)   = ;         109.8037   = ;      -DE/DX =3D    0.0003 &n= bsp;            ! ! A22   L(1,7,2,4,-1)      &= nbsp;  285.8641         -DE/DX= =3D   -0.0011        &nb= sp;     !
 ! A23   L(3,11,4,2,-1)&nbs= p;       168.2659    &nbs= p;    -DE/DX =3D   -0.0003    =           !
 ! A24&nbs= p;  L(1,7,2,4,-2)         180.= 0            -DE/DX = =3D    0.0        &n= bsp;        !
 ! A25  = L(3,11,4,2,-2)        180.0  =           -DE/DX =3D &nbs= p;  0.0          &nb= sp;      !
 ! D1    D(3,1,2= ,4)            =   0.0           = ; -DE/DX =3D    0.0       = ;          !
 ! D2&nbs= p;   D(3,1,2,8)        &n= bsp;   180.0         = ;   -DE/DX =3D    0.0     = ;            !
&n= bsp;! D3    D(5,1,2,4)      &n= bsp;     102.9058      &n= bsp;  -DE/DX =3D    0.0001     = ;         !
 ! D4 &nbs= p;  D(5,1,2,8)         &n= bsp;  -77.0942         -DE/DX = =3D    0.0001        = ;      !
 ! D5    D(6,1,2,4= )           -102.9058&nbs= p;        -DE/DX =3D   -0.0001=             &nb= sp; !
 ! D6    D(6,1,2,8)    &nb= sp;        77.0942   &nbs= p;     -DE/DX =3D   -0.0001   =            !
 ! D= 7    D(9,1,2,4)       &nb= sp;      0.0      &n= bsp;     -DE/DX =3D    0.0  &n= bsp;            = ;  !
 ! D8    D(9,1,2,8)    = ;        180.0    &n= bsp;       -DE/DX =3D    0.0&n= bsp;            = ;    !
 ! D9    D(5,1,3,10) &nbs= p;         126.5651  &nbs= p;      -DE/DX =3D    0.0004 &= nbsp;            ! ! D10   D(5,1,3,11)      &n= bsp;    -53.4349       &n= bsp; -DE/DX =3D    0.0004      = ;        !
 ! D11   D(= 6,1,3,10)          -126.5651&n= bsp;        -DE/DX =3D   -0.00= 04            &= nbsp; !
 ! D12   D(6,1,3,11)     = ;       53.4349     =     -DE/DX =3D   -0.0004    &n= bsp;         !
 ! D13 =   D(7,1,3,10)         &nb= sp; 180.0           = -DE/DX =3D    0.0       =           !
 ! D14&nbs= p;  D(7,1,3,11)         &= nbsp;   0.0         =    -DE/DX =3D    0.0     =             !
&nb= sp;! D15   D(7,2,4,11)       &= nbsp;   180.0        &nbs= p;   -DE/DX =3D    0.0    &nbs= p;            !
&= nbsp;! D16   D(7,2,4,12)       = ;      0.0      &nbs= p;     -DE/DX =3D    0.0  &nbs= p;            &= nbsp; !
 ! D17   D(1,3,4,2)     =          0.0    = ;        -DE/DX =3D    0.= 0            &n= bsp;    !
 ! D18   D(1,3,4,8)  &= nbsp;           0.0 =            -DE/DX =3D&nbs= p;   0.0         &nb= sp;       !
 ! D19   D(1,3,= 4,12)           180.0&nbs= p;           -DE/DX =3D&n= bsp;   0.0         &= nbsp;       !
 ! D20   D(9,= 3,4,2)           &nb= sp;  0.0          &n= bsp; -DE/DX =3D    0.0      &n= bsp;          !
 ! D21=    D(9,3,4,8)        &nbs= p;     0.0       &nb= sp;    -DE/DX =3D    0.0   &nb= sp;            = !
 ! D22   D(9,3,4,12)     &nbs= p;     180.0       &= nbsp;    -DE/DX =3D    0.0   &= nbsp;           &nbs= p; !
 ! D23   D(10,3,4,2)     &n= bsp;     180.0       = ;     -DE/DX =3D    0.0   = ;            &n= bsp; !
 ! D24   D(10,3,4,8)     =       180.0      &nb= sp;     -DE/DX =3D    0.0  &nb= sp;            =   !
 ! D25   D(10,3,4,12)    &nb= sp;       0.0     &n= bsp;      -DE/DX =3D    0.0 &n= bsp;            = ;   !
 --------------------------------------------------= ------------------------------
 GradGradGradGradGradGradGradGradGra= dGradGradGradGradGradGradGradGradGrad

           =             &nb= sp;  Input orientation:        = ;            &n= bsp;    
 ------------------------------------= ---------------------------------
 Center     A= tomic     Atomic      &nb= sp;       Coordinates (Angstroms)
 Nu= mber     Number      Type = ;             X=            Y  &= nbsp;        Z
 ----------------= -----------------------------------------------------
   = 1          8   = ;          0   =      0.184505    0.000000  &nb= sp; 0.154984
    2      &nb= sp;   8         &nbs= p;   0        0.033034 &n= bsp;  0.000000    2.881640
    3 = ;         8    =          0    &= nbsp;   4.161469    0.000000    0.5= 83652
    4       &nbs= p;  8           = ;  0        4.011921  &nb= sp; 0.000000    3.292071
    5  =         1     &= nbsp;       0     &n= bsp; -0.032703   -0.765799    0.712955
 &n= bsp;  6          1 &= nbsp;           0 &n= bsp;     -0.032703    0.765799 &nbs= p;  0.712955
    7     &nbs= p;    1         = ;    0        0.995253&nb= sp;   0.000000    3.035531
    8=           1   &= nbsp;         0   &n= bsp;   -0.438867    0.000000    3.7= 27326
    9       &nbs= p;  1           = ;  0        3.261177  &nb= sp; 0.000000    0.215677
   10   = ;       1      =        0      &= nbsp; 4.826475    0.000000   -0.117892
 &n= bsp; 11          1  =            0  &= nbsp;     4.189967    0.000000 &nbs= p;  2.324276
   12      &nb= sp;   1         &nbs= p;   0        4.842678 &n= bsp;  0.000000    3.787965
 -------------------= --------------------------------------------------
   &nb= sp;            =     Distance matrix (angstroms):
    =             &nb= sp;   1          2&n= bsp;         3   &nb= sp;      4      &nbs= p;   5
     1  O    0.= 000000
     2  O    2.730860&nbs= p;  0.000000
     3  O    4= .000000   4.724906   0.000000
   &nbs= p; 4  O    4.948780   4.000000   2.= 712545   0.000000
     5  H &nbs= p;  0.972090   2.300862   4.265472   4.8= 57702   0.000000
     6  H  = ;  0.972090   2.300862   4.265472   4.85= 7702   1.531598
     7  H  =   2.992467   0.974448   4.004577   3.027= 557   2.652829
     8  H  &= nbsp; 3.626323   0.968439   5.571875   4.4720= 20   3.136535
     9  H  &n= bsp; 3.077270   4.186678   0.972590   3.16667= 3   3.418096
    10  H    4= .649983   5.654580   0.966641   3.505901 = ;  4.988824
    11  H    4.55516= 8   4.194133   1.740858   0.984036  = ; 4.584076
    12  H    5.907378 = ;  4.894293   3.275922   0.967506   5.81= 4764
           &= nbsp;        6    &n= bsp;     7       &nb= sp;  8          9 &n= bsp;       10
     6&n= bsp; H    0.000000
     7  H&nbs= p;   2.652829   0.000000
     8&= nbsp; H    3.136535   1.592257   0.00000= 0
     9  H    3.418096 &nb= sp; 3.617456   5.101177   0.000000
   = ; 10  H    4.988824   4.962090   6.= 519933   1.600445   0.000000
    11&n= bsp; H    4.584076   3.272932   4.836802=    2.304093   2.523753
    12  H=     5.814764   3.920311   5.281894 =   3.906711   3.905890
      = ;             1= 1         12
    = 11  H    0.000000
    12  H = ;   1.602627   0.000000
 Stoichiometry &nb= sp;  H8O4
 Framework group  CS[SG(H6O4),X(H2)]
 D= eg. of freedom    20
 Full point group  &n= bsp;            = ;  CS
 Largest Abelian subgroup     &= nbsp;   CS      NOp   2
&nb= sp;Largest concise Abelian subgroup CS      NOp&nb= sp;  2
          =             &nb= sp;  Standard orientation:       &n= bsp;            = ;    
 ---------------------------------------= ------------------------------
 Center     Atom= ic     Atomic       =        Coordinates (Angstroms)
 Numbe= r     Number      Type &n= bsp;            X&nb= sp;          Y  &nbs= p;        Z
 -------------------= --------------------------------------------------
    1&= nbsp;         8   &n= bsp;         0   &nb= sp;   -2.501070    0.069787    0.00= 0000
    2        = ;  8           =   0       -0.827351    2.= 227623    0.000000
    3   =        8      &= nbsp;      0      &n= bsp; 0.782472   -2.214584    0.000000
 &nb= sp;  4          8 &n= bsp;           0 &nb= sp;      2.445684   -0.071777  = ;  0.000000
    5      = ;    1         =     0       -2.299150 &nb= sp;  0.633470    0.765799
    6 =          1    &= nbsp;        0    &n= bsp;  -2.299150    0.633470   -0.765799
&n= bsp;   7          1&= nbsp;            0&n= bsp;       0.000000    1.71280= 4    0.000000
    8    = ;      1       =       0       -0.629= 035    3.175540    0.000000
  &n= bsp; 9          1  &= nbsp;          0  &n= bsp;    -0.138519   -1.901999    0.= 000000
   10        &n= bsp; 1           &nb= sp; 0        0.824466   -3.180= 313    0.000000
   11    &n= bsp;     1       &nb= sp;     0        1.9= 45446   -0.919177    0.000000
   12&n= bsp;         1   &nb= sp;         0   &nbs= p;    3.398064   -0.242189    0.000= 000
 --------------------------------------------------------------= -------
 Rotational constants (GHZ):      = 3.6566956      1.7161673    &n= bsp; 1.1744164

 ********= **************************************************************

       = ;     Population analysis using the SCF density.

 *****************************= *****************************************

 Electronic spatial extent (au):  <R**2>=3D&nb= sp;  919.2008
 Charge=3D     0.0000 electr= ons
 Dipole moment (field-independent basis, Debye):
  = ;  X=3D     1.8028    Y=3D &nb= sp;  -0.6387    Z=3D     0.0000&nbs= p; Tot=3D     1.9126
 Quadrupole moment (field-= independent basis, Debye-Ang):
   XX=3D   -30.6350&n= bsp;  YY=3D    -7.6894   ZZ=3D   -2= 6.4884
   XY=3D    -5.0915   XZ=3D&nb= sp;    0.0000   YZ=3D     0.00= 00
 Traceless Quadrupole moment (field-independent basis, Debye-Ang= ):
   XX=3D    -9.0307   YY=3D &= nbsp;  13.9149   ZZ=3D    -4.8841
 &n= bsp; XY=3D    -5.0915   XZ=3D   &nb= sp; 0.0000   YZ=3D     0.0000
 Octapo= le moment (field-independent basis, Debye-Ang**2):
  XXX=3D &n= bsp;  53.7799  YYY=3D    -7.6173  ZZZ=3D = ;    0.0000  XYY=3D     5.7536
&= nbsp; XXY=3D    -2.5321  XXZ=3D    = 0.0000  XZZ=3D    -7.1177  YZZ=3D  &nbs= p;  1.2264
  YYZ=3D     0.0000  XYZ= =3D     0.0000
 Hexadecapole moment (field-inde= pendent basis, Debye-Ang**3):
 XXXX=3D  -509.3830 YYYY=3D = ; -156.7525 ZZZZ=3D   -23.2511 XXXY=3D    30.6051<= br> XXXZ=3D     0.0000 YYYX=3D    4= 8.4794 YYYZ=3D     0.0000 ZZZX=3D   &nbs= p; 0.0000
 ZZZY=3D     0.0000 XXYY=3D  -16= 0.2397 XXZZ=3D   -90.8949 YYZZ=3D   -82.4570
 X= XYZ=3D     0.0000 YYXZ=3D     0.000= 0 ZZXY=3D    26.3538
 Atom   7 needs varia= ble   8=3D   0.9744477035 but is    0.97= 20898606
 Input z-matrix variables are not compatible with final st= ructure.


 FAULTILY F= AULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
    &nbs= p;      MAUDE BY TENNYSON
 Error terminati= on request processed by link 9999.
 Error termination via Lnk1e in = C:\G03W\l9999.exe at Thu Nov 04 19:09:35 2010.
 Job cpu time: = 0 days  1 hours 13 minutes 15.0 seconds.
 File lengths (MByte= s):  RWF=3D     20 Int=3D    &= nbsp; 0 D2E=3D      0 Chk=3D   &nbs= p; 11 Scr=3D      1

 Any insight would be v= ery helpful.

 Thanks!

 

= --_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_-- From owner-chemistry@ccl.net Tue Jan 4 16:14:00 2011 From: "Ashish Datt ashish.ashrock/a\gmail.com" To: CCL Subject: CCL: Mesoporous silica Message-Id: <-43512-110104161045-13669-X9knLBMk2/AS8YmuSFjSVQ~~server.ccl.net> X-Original-From: "Ashish Datt" Date: Tue, 4 Jan 2011 16:10:39 -0500 Sent to CCL by: "Ashish Datt" [ashish.ashrock::gmail.com] Hello ALl, I would like to do simulations on mesoporous silica and I came across the literature that materials studio and cerius2 packages are the only ones which are used. But my university does not have these packages. Are there any other packages or software tools which can be used to model the mesoporous silica. Thanks, Ashish From owner-chemistry@ccl.net Tue Jan 4 17:16:01 2011 From: "Jing Kong jkong|-|q-chem.com" To: CCL Subject: CCL: Workshop on Electronic Structure Calculations in Conjunction with Anaheim ACS Message-Id: <-43513-110104154329-22396-rjXHXTnS9TaOrdjJSlrc0g|-|server.ccl.net> X-Original-From: "Jing Kong" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 4 Jan 2011 15:43:07 -0500 MIME-Version: 1.0 Sent to CCL by: "Jing Kong" [jkong++q-chem.com] Dear Colleague: Q-Chem Inc. would like to invite you to a workshop on Saturday, March 26, preceding the national ACS meeting in Anaheim and highlighting the release of the Q-Chem 4.0 software package. Q-Chem 4.0 contains significant new functionality, including: * TD-DFT gradient for excited-state structure optimization; * IRC searches for mapping complicated potential energy surfaces; * Range-separated and dispersion-corrected DFT functionals; * Faster algorithms for DFT, HF and coupled-cluster calculations; * More choices for excited-state, solvation and charge-transfer calculations; * Effective Fragment Potential and QM/MM for treating large systems; * Maximum Overlap Method for excited-state calculations of large systems; * Intracules for analysis of two-electron properties; * Shared-memory for multicore systems and implementations for GPUs; as well as many other areas. The workshop will consist of seminars and hands-on tutorials. Seminar speakers include Martin Head-Gordon (Berkeley), Peter Gill (ANU), Anna Krylov (USC), John Herbert (Ohio State), Paul Ha-Yeon Cheong (Oregon State) and myself. Tutorials will be run by Yihan Shao and Zhengting Gan from Q-Chem, Inc. The meeting takes place from 8:30 a.m. to 4:30 p.m. at Doubletree Guest Suites Anaheim Resort/Convention Center (2085 S. Harbor Boulevard, Anaheim, CA 92802). The registration fee is $50 and covers continental breakfast, lunch, coffee and soft drinks. Please register by February 28 on our website (http://www.q-chem.com/wslal_hh.html) and bring your laptop (Windows 7/Vista/XP or Mac) for the tutorials. The software and tutorial materials will be available for downloading on the website after March 12. All workshop participants will receive a free six-month license for unlimited use of Q-Chem 4.0. I apologize if you receive multiple copies of this announcement. Happy New Year, Jing Kong, PhD CEO and Chief Scientist Q-Chem, Inc. From owner-chemistry@ccl.net Tue Jan 4 17:51:00 2011 From: "Nancy nancy5villa:_:gmail.com" To: CCL Subject: CCL: Thiazolidinedione Tautomers Message-Id: <-43514-110104163137-29017-AMnHvqgEBU7lD0WFLWn85w#%#server.ccl.net> X-Original-From: Nancy Content-Type: multipart/alternative; boundary=90e6ba211f2985dac304990bfd22 Date: Tue, 4 Jan 2011 16:31:23 -0500 MIME-Version: 1.0 Sent to CCL by: Nancy [nancy5villa||gmail.com] --90e6ba211f2985dac304990bfd22 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi All, I am performing molecular docking and molecular dynamics simulations of thiazolidinediones (TZDs) binding to the ligand binding domain of the PPAR-gamma receptor protein. The thiazolidinedione ring can exist in numerous different tautomeric states; is there any particular tautomer(s) that would be dominant, and thus most appropriate for docking and molecular dynamics simulations, at pH 7.4? I have read the article "Metformin and glitazones: does similarity in biomolecular mechanism originate from tautomerism in these drugs?" J. Phys. Org. Chem. 2008, 21 30=9633, as a reference, but it does make it clear as t= o which tautomer is most appropriate for simulating binding to a receptor protein at pH 7.4. Thanks in advance, Nancy --90e6ba211f2985dac304990bfd22 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi All,

I am performing molecular docking and molecular dynamics sim= ulations of thiazolidinediones (TZDs) binding to the ligand binding domain = of the PPAR-gamma receptor protein.=A0 The thiazolidinedione ring can exist= in numerous different tautomeric states; is there any particular tautomer(= s) that would be dominant, and thus most appropriate for docking and molecu= lar dynamics simulations, at pH 7.4?

I have read the article "Metformin and glitazones: does similarity= in biomolecular mechanism originate from tautomerism in these drugs?"= J. Phys. Org. Chem. 2008, 21 30=9633, as a reference, but it does make it = clear as to which tautomer is most appropriate for simulating binding to a = receptor protein at pH 7.4.

Thanks in advance,
Nancy

--90e6ba211f2985dac304990bfd22-- From owner-chemistry@ccl.net Tue Jan 4 18:26:00 2011 From: "Mike E Miller michael.e.miller5-*-us.army.mil" To: CCL Subject: CCL: nanotube and mobius modellers Message-Id: <-43515-110104160457-10737-2XCqSmLtqYvN9AXb9V6IpA+*+server.ccl.net> X-Original-From: "Mike E Miller" Date: Tue, 4 Jan 2011 16:04:46 -0500 Sent to CCL by: "Mike E Miller" [michael.e.miller5*us.army.mil] Dear CCL members, Is there nanotube modeling software available which can generate the cartesians for single and multi-walled nanotubes in general? In this regard I am particularly interested in studying single and double-walled Boron nanotubes. Also, given a nanoribbon configuration, any software which can generate the cartesians for a mobius strip configuration? Kind regards, Mike From owner-chemistry@ccl.net Tue Jan 4 20:24:01 2011 From: "William F. Coleman wcoleman]-[wellesley.edu" To: CCL Subject: CCL: nanotube and mobius modellers Message-Id: <-43516-110104200027-11813-AMUsl3SdjogSmVFfiFNoUg]![server.ccl.net> X-Original-From: "William F. Coleman" Content-Type: multipart/alternative; boundary="--=_--226b92ac.226b9294.c949731d" Date: Tue, 04 Jan 2011 20:00:13 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman^wellesley.edu] This is a multi-part message in MIME format. ----=_--226b92ac.226b9294.c949731d Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit You might look at Nanotube Modeler - http://www.jcrystal.com/products/wincnt/ Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 www.wellesley.edu/Chemistry/colemanw.html http://www.flicksstuff.com/photos/pictures.html new galleries 12/23/2010 ----=_--226b92ac.226b9294.c949731d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <=21DOCTYPE HTML PUBLIC =22-//W3C//DTD HTML 4.0 Transitional//EN=22>
You might look at Nanotube Modeler - = http://www.jcrystal.com/products/wincnt/

Cheers,

Flick


_______________
William F. Coleman
Professor of Chemistry
Wellesley College
Wellesley MA 02481



----=_--226b92ac.226b9294.c949731d-- From owner-chemistry@ccl.net Tue Jan 4 20:59:01 2011 From: "Nancy nancy5villa#gmail.com" To: CCL Subject: CCL: Thiazolidinedione Tautomers Message-Id: <-43517-110104195519-27858-/k1xEqmjL+ajKur+mYNznw|a|server.ccl.net> X-Original-From: Nancy Content-Type: multipart/alternative; boundary=20cf3054a619096ae804990ed601 Date: Tue, 4 Jan 2011 19:55:06 -0500 MIME-Version: 1.0 Sent to CCL by: Nancy [nancy5villa()gmail.com] --20cf3054a619096ae804990ed601 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Thanks for the info. I would greatly appreciate it if anyone can provide a= s much detail as possible as to which of the tautomer(s) is most stable in an aqueous solution at ph 7.4. Thanks in advance, Nancy On Tue, Jan 4, 2011 at 7:34 PM, Jeremy R. Greenwood < greenwoo^^yeremoo.homelinux.net> wrote: > Hi Nancy, > > > I am performing molecular docking and molecular dynamics simulations of > > thiazolidinediones (TZDs) binding to the ligand binding domain of the > > PPAR-gamma receptor protein. The thiazolidinedione ring can exist in > > numerous different tautomeric states; is there any particular tautomer(= s) > > that would be dominant, and thus most appropriate for docking and > molecular > > dynamics simulations, at pH 7.4? > > > > I have read the article "Metformin and glitazones: does similarity in > > biomolecular mechanism originate from tautomerism in these drugs?" J. > Phys. > > Org. Chem. 2008, 21 30=9633, as a reference, but it does make it clear = as > to > > which tautomer is most appropriate for simulating binding to a receptor > > protein at pH 7.4. > > Since it is an acidic heterocycle, and since it is acting as > a bioisostere for the acid group on the endogenous ligand, > I recommend you simply deprotonate it (and adjust the surrounding > protein to match accordingly). There's only one reasonable tautomer > of the conjugate base anion (although you can represent it various ways, > with the formal -1 charge on the deprotonated nitrogen or either > oxygen). > > hope this helps, > > --Jeremy > --20cf3054a619096ae804990ed601 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Thanks for the info.=A0 I would greatly appreciate it if anyone can provide= as much detail as possible as to which of the tautomer(s) is most stable i= n an aqueous solution at ph 7.4.

Thanks in advance,
Nancy


On Tue, Jan 4, 2011 at 7:34 PM, Jeremy R. Gr= eenwood <greenwoo^^yeremoo.homelinux.net> wrote:
Hi Nancy,

> I am performing molecular docking and molecular dynamics simulations o= f
> thiazolidinediones (TZDs) binding to the ligand binding domain of the<= br> > PPAR-gamma receptor protein. =A0The thiazolidinedione ring can exist i= n
> numerous different tautomeric states; is there any particular tautomer= (s)
> that would be dominant, and thus most appropriate for docking and mole= cular
> dynamics simulations, at pH 7.4?
>
> I have read the article "Metformin and glitazones: does similarit= y in
> biomolecular mechanism originate from tautomerism in these drugs?"= ; J. Phys.
> Org. Chem. 2008, 21 30=9633, as a reference, but it does make it clear= as to
> which tautomer is most appropriate for simulating binding to a recepto= r
> protein at pH 7.4.

Since it is an acidic heterocycle, and since it is acting as
a bioisostere for the acid group on the endogenous ligand,
I recommend you simply deprotonate it (and adjust the surrounding
protein to match accordingly). There's only one reasonable tautomer
of the conjugate base anion (although you can represent it various ways, with the formal -1 charge on the deprotonated nitrogen or either
oxygen).

hope this helps,

--Jeremy

--20cf3054a619096ae804990ed601-- From owner-chemistry@ccl.net Tue Jan 4 21:34:00 2011 From: "John W Daily john.daily|*|colorado.edu" To: CCL Subject: CCL: nanotube and mobius modellers Message-Id: <-43518-110104205413-25959-XUQEXHVlfzNF6nv+aLCCkQ---server.ccl.net> X-Original-From: John W Daily Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 4 Jan 2011 18:53:59 -0700 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: John W Daily [john.daily+*+colorado.edu] Check out Nanotube Modeler http://jcrystal.com/products/wincnt/ On Jan 4, 2011, at 2:04 PM, Mike E Miller michael.e.miller5-*-us.army.mil wrote: > > Sent to CCL by: "Mike E Miller" [michael.e.miller5*us.army.mil] > Dear CCL members, > Is there nanotube modeling software available which can generate the cartesians for single and multi-walled nanotubes in general? In this regard I am particularly interested in studying single and double-walled Boron nanotubes. > Also, given a nanoribbon configuration, any software which can generate the cartesians for a mobius strip configuration? > Kind regards, > Mike> > From owner-chemistry@ccl.net Tue Jan 4 22:09:01 2011 From: "Andrew Dalke dalke * dalkescientific.com" To: CCL Subject: CCL: PyMCS - still available? Message-Id: <-43519-110104214025-26011-0DuEHBEuDS/k+8Zll9rz2A++server.ccl.net> X-Original-From: Andrew Dalke Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 5 Jan 2011 03:39:59 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Andrew Dalke [dalke[-]dalkescientific.com] Hi all, Many years ago I announced on this list some maximum common substructure software I wrote while working for Bioreason. http://www.ccl.net/cgi-bin/ccl/message-new?1999+06+11+001 > Date: Fri, 11 Jun 1999 02:07:38 -0600 > From: Andrew Dalke > Subject: CCL:maximum common substructure > For those interested, a description of our algorithm and a reference > implementation in Python is available from > http://starship.python.net/crew/dalke/MCS/ Did anyone happen to download MCS-1.0.tar.gz and keep it for the last 10.5 years, and can make it available to me? That web site is long gone. The computers I had then are long gone. Archive.org has the page but not the source package. I've contacted the current copyright holders to Bioreason's code, and at best it's in storage somewhere. Cheers, Andrew dalke]=[dalkescientific.com -- Want to become better at developing the software you need for your research? "Python for Cheminformatics" and "Web Applications Development with Django" Leipzig, Germany, 14-18 February. http://www.dalkescientific.com/training/