From owner-chemistry@ccl.net Tue Apr 27 19:08:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim[]compchem.net" To: CCL Subject: CCL:G: Error termination in NtrErr at MP2 calculation. Message-Id: <-41720-100427170626-22282-vdBCH5+07ztIRJy5U6Cy9g+/-server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=001485f1dc1875ae1c04853e4393 Date: Tue, 27 Apr 2010 22:06:13 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim(_)compchem.net] --001485f1dc1875ae1c04853e4393 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Diego I have run your input file (using G03) but without guess=3Dread (also I hav= e tested a couple of jobs for your input using guess=3Dread, with/without qc) and all of them gave me a normal termination: Counterpoise: corrected energy =3D -430.811138359266 Counterpoise: BSSE energy =3D 0.003915169173 As I told you before, the problem is returned to your checkpoint file, or something related to G09 where I haven't it here to check your job with it. Sincerely; M. Ibrahim On Tue, Apr 27, 2010 at 3:37 PM, DIEGOI GOMEZ darkego21 _ yahoo.com < owner-chemistry[A]ccl.net> wrote: > Hi again... > > Firstly, thanks Ibrahim for your reply. > > Well, after remaking the imput (in this case in cartesians to avoid the > ghost atoms), I have fixed the problem but I don't have clear why it was = the > solution. > > Here is the problematic imput file: > > > -------------------------------------------------------------------------= ------------------------------------------------ > > %chk=3D/data1/diego/GAU/metals/palladium/Pd1hcpx.chk > %mem=3D20GB > %nproc=3D8 > # MP2/GENecp geom=3Dconnectivity scf=3D(maxcycle=3D500, qc) guess=3Dread > counterpoise=3D2 maxdisk=3D50GB > > Title Card Required > > 0 1 > Pd(Fragment=3D1) -0.08140700 0.03787500 -0.00549500 > O(Fragment=3D1) -1.97461900 -0.99338100 -0.06543100 > O(Fragment=3D1) 1.81180500 1.06913100 0.05444000 > O(Fragment=3D1) 0.86489800 -1.70544900 0.09890800 > O(Fragment=3D1) -1.02771300 1.78119900 -0.10989800 > H(Fragment=3D1) -2.38699000 -1.26562000 -0.87355800 > H(Fragment=3D1) -2.46575500 -1.21329400 0.71409400 > H(Fragment=3D1) 2.30294000 1.28904400 -0.72508400 > H(Fragment=3D1) 2.22417600 1.34137000 0.86256800 > H(Fragment=3D1) 1.18280000 -1.98870600 0.95001100 > H(Fragment=3D1) -1.42728100 2.11870900 0.68515200 > H(Fragment=3D2) 3.82319200 -1.61126300 -0.66318300 > H(Fragment=3D2) 3.09668700 -1.62449400 -0.52137500 > > 1 4 1.0 5 1.0 > 2 6 1.0 7 1.0 > 3 8 1.0 9 1.0 > 4 10 1.0 > 5 11 1.0 > 6 > 7 > 8 > 9 > 10 > 11 > 12 > 13 > > O H 0 > 6-31G** > **** > Pd 0 > lanl2dz > **** > > Pd 0 > lanl2dz > > > > > > -------------------------------------------------------------------------= --------------------------------------------------- > > As mentioned, the calculation starts without problems but after the first > SCF cycle the process fail with "Error termination in NtrErr" > > The problem was fixed by removing the "qc" keyword from the keywords line= . > But Why? > Are there any inconsistency with the use of the QC algorithm and the > counterpoise procedure? > > Thanks again. > > Regards. > > Diego > > UPV-ITQ > Spain. > ************* > > > ------------------------------ > *From:* Mahmoud A. A. Ibrahim m.ibrahim|compchem.net ccl.net> > *To:* "Gomez, Diego Armando " > *Sent:* Fri, April 23, 2010 11:43:39 PM > *Subject:* CCL:G: Error termination in NtrErr at MP2 calculation. > > Dear Diego > I read your complain about a NtrErr error. This type of errors happens i= n > different cases, one of them as Dave mentioned due to space issue, and in > this case NMax information should be mentioned in last few lines, which i= s > not available in the supported information you gave. Another possibility = is > the checkpoint file, what happened is your checkpoint file has not be > created, or optimization data (for first cycle) has not be saved in your > checkpoint file. that is what you have got. > There is no technical solve for this error. Just, try to build up your > input file again, save checkpoint file (%chk=3Dfilename.chk) and change i= ts > path. > If you got the error again, you would send your input file and we can tes= t > it. > Sincerely; > M. Ibrahim > > On Thu, Apr 22, 2010 at 9:24 PM, DIEGOI GOMEZ darkego21]_[yahoo.com < > owner-chemistry,+,ccl.net> wrote: > >> Hi Dave, >> thanks for your reply!! >> >> I'm using Gaussian09 and my system is really small, I'm doing a test wit= h >> one Pd(II) atom in square planar stereo-chemistry with two H2O molecules= and >> two OH- groups as ligands interacting with one H2 molecule. >> >> ------------------------------------------------------------------------= -------------------------------------------- >> 118 basis functions, 217 primitive gaussians, 124 cartesian basis >> functions >> 29 alpha electrons 29 beta electrons >> >> ------------------------------------------------------------------------= ------------------------------------------- >> Previously I did one MP2 optimization of the system (without counterpois= e) >> with no problems. So I don't believe that the Error is related with stor= age >> capacity (actually, I have done calculation on bigger systems with more = than >> 300 basis functions). I speculate that It seems to be related with the >> reading of some file or keyword when the second step starts. >> >> I forgot to mention that in this particular case the Pd cluster is fixed >> (opt=3Dz-matrix) an the optimization is only done on the H2 coordinates. >> >> However I have not tried that option (%rwf), I'll give a look... >> >> Thanks again.. >> >> Diego >> UPV-ITQ >> Spain. >> >> >> >> >> ------------------------------ >> *From:* "Close, David M. CLOSED_._mail.etsu.edu" > ccl.net> >> *To:* "Gomez, Diego Armando " >> *Sent:* Thu, April 22, 2010 8:02:19 PM >> *Subject:* CCL: Error termination in NtrErr at MP2 calculation. >> >> Diegoi: >> >> This is a common error that means you have exceeded disc storage space= . >> This happens with MP2 calculations that requires a great deal of scratch >> disc space for storing integrals. There are common fixes to this proble= m, >> but it is necessary to tell us about the size of the calculation you are >> doing. Like how many heavy atoms, and what program you are using. >> Basically a 32 bit machine is limited to 16 Gbytes of storage. Have you >> tried simple fixes like %rwf=3D =85. ? >> >> Regards, Dave Close. >> >> >> >> *From:* owner-chemistry+closed=3D=3Detsu.edu*ccl.net [mailto: >> owner-chemistry+closed =3D=3Detsu.edu*ccl.net]= *On >> Behalf Of *DIEGOI GOMEZ darkego21 ~ yahoo.com >> *Sent:* Thursday, April 22, 2010 9:56 AM >> *To:* Close, David M. >> *Subject:* CCL: Error termination in NtrErr at MP2 calculation. >> >> >> >> Hello there. >> >> I'm doing an optimization of a pair of interacting molecules at MP2 leve= l >> with simultaneous counterpoise correction. I'm using two basis set (lanl= 2dz >> and 6-31G**) through the "GEN" keyword. The calculation starts without >> problems, so the first SCF cycle and the second-order perturbation are >> accomplished. However, when the next step starts the follow Error is >> reported: >> >> >> ------------------------------------------------------------------------= --------------------------------------------------------------------- >> ***** Axes restored to original set ***** >> Cartesian Forces: Max 0.199455160 RMS 0.055013514 >> Operation on file out of range. >> FileIO: IOper=3D 2 IFilNo(1)=3D -522 Len=3D 118 IPos=3D = 118 Q=3D >> 47965310131088 >> >> >> dumping /fiocom/, unit =3D 1 NFiles =3D 98 SizExt =3D 524288 WInB= lk >> =3D 512 >> defal =3D T LstWrd =3D 233431552 FType=3D2 FMxFil= =3D10000 >> >> Number 0 0 0 0 0 >> 0 0 0 >> Base 12203972 390144 495616 321536 12752384 >> 10698752 201216 365568 >> End 12204032 402432 527360 322048 12818944 >> 11614208 201728 372736 >> End1 12204032 402432 527360 322048 12818944 >> 11614208 201728 372736 >> Wr Pntr 12203972 388608 495616 321536 12533760 >> 10698752 201216 365568 >> Rd Pntr 12203972 388608 495616 321536 12533760 >> 10698752 201216 365568 >> Length 60 12288 31744 512 66560 >> 915456 512 7168 >> >> (...) >> >> Error termination in NtrErr: >> NtrErr Called from FileIO. >> >> >> ------------------------------------------------------------------------= ---------------------------------------------------------------------- >> >> Thanks in advance for any sugestion. >> >> Diego >> UPV-ITQ >> Spain. >> >> >> >> > > > -- > Mahmoud A. A. Ibrahim > Current Address > 7.05, School of Chemistry, > The University of Manchester, > Oxford Road, Manchester, M13 9PL, > United Kingdom. > > Home Address > Chemistry Department, > Faculty of Science, > Minia University, > Minia 61519, > Egypt. > > Contact Information > Email: m.ibrahim,+,compchem.net > Website: www.compchem.net > Fax No.: +20862342601 > > --=20 Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim[A]compchem.net Website: www.compchem.net Fax No.: +20862342601 --001485f1dc1875ae1c04853e4393 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Diego
I have run your input file (using G03) but without guess=3Dr= ead (also=A0I have tested a couple of jobs for your input using guess=3Drea= d, with/without qc)=A0and all of them gave me a normal termination:
Counterpoise: corrected energy =3D =A0 =A0-430.811138359266
Count= erpoise: BSSE energy =3D =A0 =A0 =A0 0.003915169173
As I told you= before, the problem is returned to your checkpoint file, or something rela= ted to G09 where I haven't it here to check your job with it.
Sincerely;
M. Ibrahim


On Tue, Apr 27, 2010 at 3:37 PM, DIEGOI GOMEZ darkego21 _ yahoo.com <owner-chemistry[A]ccl.net> wrote:<= br>
Hi again...

Firstly, thanks Ibrahim f= or your reply.

Well, after remaking the imput (in this case in cartesians to avoid the= ghost atoms), I have fixed the problem but I don't have clear why it w= as the solution.

Here is the problematic imput file:

--------= ---------------------------------------------------------------------------= --------------------------------------
=A0
%chk=3D/data1/diego/GAU/metals/palladium/Pd1hcpx.chk
%mem=3D= 20GB
%nproc=3D8
# MP2/GENecp geom=3Dconnectivity scf=3D(maxcycle=3D50= 0, qc) guess=3Dread counterpoise=3D2 maxdisk=3D50GB

Title Card Requi= red

0 1
=A0Pd(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.0814070= 0=A0=A0=A0 0.03787500=A0=A0 -0.00549500
=A0O(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 -1.97461900=A0=A0 -0.99338100=A0=A0 -0.06543100
=A0O(Fragment= =3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.81180500=A0=A0= =A0 1.06913100=A0=A0=A0 0.05444000
=A0O(Fragment=3D1)=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.86489800=A0=A0 -1.70544900=A0=A0=A0 0.0= 9890800
=A0O(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.02771= 300=A0=A0=A0 1.78119900=A0=A0 -0.10989800
=A0H(Fragment=3D1)=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -2.38699000=A0=A0 -1.26562000=A0=A0 -0.87355800
=A0H(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 -2.46575500=A0=A0 -1.21329400=A0=A0=A0 0.71409400
=A0H(Fragmen= t=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.30294000=A0=A0= =A0 1.28904400=A0=A0 -0.72508400
=A0H(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.22417600=A0=A0=A0 1.34137000=A0=A0=A0 0.86= 256800
=A0H(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.182= 80000=A0=A0 -1.98870600=A0=A0=A0 0.95001100
=A0H(Fragment=3D1)=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.42728100=A0=A0=A0 2.11870900=A0= =A0=A0 0.68515200
=A0H(Fragment=3D2)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 3.82319200=A0=A0 -1.61126300=A0=A0 -0.66318300
=A0H(Fragment= =3D2)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.09668700=A0=A0 -= 1.62449400=A0=A0 -0.52137500

=A01 4 1.0 5 1.0
=A02 6 1.0 7 1.0=A03 8 1.0 9 1.0
=A04 10 1.0
=A05 11 1.0
=A06
=A07
=A08
=A09
=A010
=A01= 1
=A012
=A013

O H 0
6-31G**
****
Pd 0
lanl2dz
*= ***

Pd 0
lanl2dz




---------------------------------------------------------------= -------------------------------------------------------------

As men= tioned, the calculation starts without problems but after the first SCF cycle the process fail with "Error termination in NtrErr"
The problem was fixed by removing the "qc" keyword from the keyw= ords line. But Why?
Are there any inconsistency with the use of the QC a= lgorithm and the counterpoise procedure?

Thanks again.

Regards.

Diego

UPV-ITQ
Spain.

=20
*************


From: Mahmoud A. A. Ibrahi= m m.ibrahim|compchem.net<= /a> <owner-chemistry|a|ccl.= net>
To: "Gomez, Diego Arman= do " <darkego21|a|ya= hoo.com>
Sent: Fri= , April 23, 2010 11:43:39 PM
Subject: CCL:G: Error termin= ation in NtrErr at MP2 calculation.

Dear=A0Diego
I read your complain about a=A0NtrErr =A0error. This type of errors happens in different cases, one of them as= Dave mentioned due to space issue, and in this case NMax information shoul= d be mentioned in last few lines, which is not available in the supported i= nformation you gave. Another possibility is the checkpoint file, what happe= ned is your checkpoint file has not be created, or optimization data (for f= irst cycle) has not be saved in your checkpoint file. that is what you have= got.
There is no technical so= lve for this error. Just, try to build up your input file again, save check= point file (%chk=3Dfilename.chk) and change its path.<= /div>
If you got the error aga= in, you would send your input file and we can test it.=
Sincerely;=
M. Ibrahim=

On Thu, Apr 22, 2010 at 9:24 PM, DIEGOI= GOMEZ darkego21]_[yahoo.com <owner-chemistry,+,ccl.net<= /a>> wrote:
Hi Dave,
thanks for = your reply!!

I'm using Gaussian09 and my system is really small, I'm doing a= test with one Pd(II) atom in square planar stereo-chemistry with two H2O m= olecules and two OH- groups as ligands interacting with one H2 molecule. ---------------------------------------------------------------------------= -----------------------------------------
=A0=A0 118 basis functions,=A0= =A0 217 primitive gaussians,=A0=A0 124 cartesian basis functions
=A0=A0= =A0 29 alpha electrons=A0=A0=A0=A0=A0=A0 29 beta electrons
---------------------------------------------------------------------------= ----------------------------------------
Previously I did one MP2 optimi= zation of the system (without counterpoise) with no problems. So I don'= t believe that the Error is related with storage capacity (actually, I have done cal= culation on bigger systems with more than 300 basis functions). I speculate= that It seems to be related with the reading of some file or keyword when = the second step starts.

I forgot to mention that in this particular case the Pd cluster is fixe= d (opt=3Dz-matrix) an the optimization is only done on the H2 coordinates.<= br>
However I have not tried that option (%rwf), I'll give a look...=

Thanks again..

Diego
UPV-ITQ
Spain.

=20




From: "Close, David M. = CLOSED_._mail.etsu.edu" <owner-chemistry]~[ccl.net>
To: "Gomez, Diego Arman= do " <darkego21]~[yahoo.com>
Sen= t: Thu, April 22, 2010 8:02:19 PM
Subject: CCL: Error terminat= ion in NtrErr at MP2 calculation.

=20 =20

From: owner-chemistry+closed=3D=3Detsu.edu*ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu*ccl.net] On Behalf Of DIEGOI GOMEZ darkego21 ~ yahoo.com
Sent: Thursday, April 22, 2010 9:56 AM
To: Close, David M.
Subject: CCL: Error termination in NtrErr at MP2 calculation.=

=20

=A0

=20

Hello there.

I'm doing an optimization of a pair of interacting molecules at MP2 lev= el with simultaneous counterpoise correction. I'm using two basis set (lanl2dz = and 6-31G**) through the "GEN" keyword.=A0 The calculation starts without problems, so the first SCF cycle and the second-order perturbation = are accomplished. However, when the next step starts the follow Error is report= ed:

---------------------------------------------------------------------------= ------------------------------------------------------------------
=A0 ***** Axes restored to original set *****
=A0Cartesian Forces:=A0 Max=A0=A0=A0=A0 0.199455160 RMS=A0=A0=A0=A0 0.055013514
=A0Operation on file out of range.
FileIO: IOper=3D 2 IFilNo(1)=3D=A0 -522 Len=3D=A0=A0=A0=A0=A0=A0=A0=A0 118 IPos=3D=A0=A0=A0=A0=A0=A0=A0=A0 118 Q=3D=A0=A0 47965310131088


=A0dumping /fiocom/, unit =3D 1 NFiles =3D=A0=A0=A0 98 SizExt =3D=A0=A0=A0 524288 WInBlk =3D=A0=A0=A0=A0=A0=A0 512
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 defal =3D T LstWrd =3D=A0=A0 233431552 FType=3D2 FMxFil=3D10000

=A0Number=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0
=A0Base=A0=A0=A0=A0=A0 12203972=A0=A0=A0=A0 390144=A0=A0=A0=A0 495616=A0=A0=A0=A0 321536=A0=A0 12752384=A0=A0 10698752=A0=A0=A0=A0 201216=A0=A0=A0=A0 365568
=A0End=A0=A0=A0=A0=A0=A0 12204032=A0=A0=A0=A0 402432=A0=A0=A0=A0 527360=A0=A0=A0=A0 322048=A0=A0 12818944=A0=A0 11614208=A0=A0=A0=A0 201728=A0=A0=A0=A0 372736
=A0End1=A0=A0=A0=A0=A0 12204032=A0=A0=A0=A0 402432=A0=A0=A0=A0 527360=A0=A0=A0=A0 322048=A0=A0 12818944=A0=A0 11614208=A0=A0=A0=A0 201728=A0=A0=A0=A0 372736
=A0Wr Pntr=A0=A0 12203972=A0=A0=A0=A0 388608=A0=A0=A0=A0 495616=A0=A0=A0=A0 321536=A0=A0 12533760=A0=A0 10698752=A0=A0=A0=A0 201216=A0=A0=A0=A0 365568
=A0Rd Pntr=A0=A0 12203972=A0=A0=A0=A0 388608=A0=A0=A0=A0 495616=A0=A0=A0=A0 321536=A0=A0 12533760=A0=A0 10698752=A0=A0=A0=A0 201216=A0=A0=A0=A0 365568
=A0Length=A0=A0=A0=A0=A0=A0=A0=A0=A0 60=A0=A0=A0=A0=A0 12288=A0=A0=A0=A0=A0 31744=A0=A0=A0=A0=A0=A0=A0 512=A0=A0=A0=A0=A0 66560=A0=A0=A0=A0 915456=A0=A0=A0=A0=A0=A0=A0 512=A0=A0=A0=A0=A0=A0 7168

(...)

=20

=A0Error termination in NtrErr:
=A0NtrErr Called from FileIO.

---------------------------------------------------------------------------= -------------------------------------------------------------------

Thanks in advance for any sugestion.

Diego
UPV-ITQ
Spain.

=20

=A0

=20




--
=A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Current Address
=A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0= The University of Manchester,
=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Faculty o= f Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Minia University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Contact Information
=A0 =A0 =A0= =A0 =A0 Email: m.ibrahim,+,compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0Website: www.compchem.net
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 Fax No.: +20862342601




--
=A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Current Address
=A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0= The University of Manchester,
=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Faculty o= f Science,
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