From owner-chemistry@ccl.net Sun Aug 16 09:43:01 2015 From: "Igors Mihailovs igors.mihailovs0===gmail.com" To: CCL Subject: CCL:G: Error in termination for a transition state of large organic molecule Message-Id: <-51588-150816094136-16064-dRlXl89DXBtL303uPW76oA]|[server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a11399d5c5961ed051d6dc16f Date: Sun, 16 Aug 2015 16:34:56 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0[*]gmail.com] --001a11399d5c5961ed051d6dc16f Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello Mallika, I am not familiar to QST3 and actually, by checking the manual, I found that CalcFC is not needed by Opt=3DQST3 job... So You should leave it out > from Opt keyword options. Nevertheless, as far as I understand and in accordance with my Gaussian Workshop materials, charge & multiplicity data should be specified separately for reactant, product and initial TS (consecutively); so, I am rather curious by what is put in this section by You. What does Gaussian output upon reading in charge and multiplicity (just after title section in the output file)? By the way, why six pairs of numbers? If You do not have structure of transition state in Your input You should rather use QST2, not QST3. Do I understand correctly what did You put in Charge & Multiplicity section? Posting only last RMS Force/Displacement values does not help anybody. You had better to post at least first 5 and last 5 sections of "egrep..." command from my first reply, so people here can see dynamics of Your calculation (e. g., the values may appear many times in cycle). With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-08-15 19:36 GMT+03:00 Mallika Khare mkhare__mtu.edu < owner-chemistry|ccl.net>: > Hello Igors > > As per your guidance, I tried increasing the optimization cycles,used > CalcFC and also used SCF=3DXQC. But, everytime I am getting the same resu= lt > (Error in Termination). The output is ending after the rotational constan= t > calculation. > > I would be very thankful to you, if you could look at my input > output(attached below)and guide me what can be done. > > Many Thanks and Regards > Mallika Khare > > Here's my input and output: > *Input:* > %nprocshared=3D12 > %mem=3D30GB > %OldChk=3Dfile_name.chk > %Chk=3Dfile_name.chk > #p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq > oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092) > geom=3Dconnectivity > > Reacrtant > > -3 2 0 2 0 2 0 2 0 2 0 2 > > > Output > > 90 1 0 5.940783 1.161302 -1.505445 > 91 1 0 4.214536 1.555958 0.749945 > 92 8 0 -7.269357 -0.588603 -0.813879 > 93 1 0 -7.352913 -1.345087 -0.172271 > --------------------------------------------------------------------- > Rotational constants (GHZ): 0.0701555 0.0201527 0.0192135 > Leave Link 202 at Sat Aug 15 06:39:14 2015, MaxMem=3D 4026531840 cpu: > 0.1 > (Enter /share/apps/gaussian/D01/g09/l9999.exe) > > > A people that values its privileges above its principles soon loses both= . > -- Dwight D. Eisenhower > Error termination request processed by link 9999. > Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at > Sat Aug 15 06:39:14 2015. > Job cpu time: 1 days 13 hours 27 minutes 31.6 seconds. > File lengths (MBytes): RWF=3D 4865 Int=3D 0 D2E=3D 0 Chk=3D= 70 > Scr=3D 2 > Error: segmentation violation > rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff > rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690 > rsi 000000000000000b, rdi 000000000001fa18, r8 00002aaaaaaaf620 > r9 0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206 > r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8 > r15 00000000000003e6 > > > On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu < > owner-chemistry!!ccl.net> wrote: > >> Hello Igors Mihailovs >> >> Thank you very much for your quick response. >> >> My output didn't terminate at all as per the input I provided. The >> geometry optimization does not converge as per the output I received. I >> didn't attach the output because it is really long but, I can show the l= ast >> RMS Force and Displacement values. They are as follows: >> >> Item Value >> Threshold Converged? >> Maximum Force 0.030490 0.000450 >> NO >> RMS Force 0.004366 0.000300 >> NO >> Maximum Displacement 0.372605 0.001800 >> NO >> RMS Displacement 0.068999 0.001200 >> NO >> Predicted change in Energy=3D-6.415468D-03 >> >> I am really thankful to you for the information you provided and will tr= y >> to implement these techniques you told me in your previous email. >> >> Many Thanks and Regards >> >> Mallika Khare >> >> >> >> >> >> On Thu, Aug 13, 2015 at 2:39 PM, Igors Mihailovs igors.mihailovs0-$- >> gmail.com wrote: >> >>> Dear Mallika, >>> >>> At which exactly part of calculation does it terminate? From Your outpu= t >>> (which is just some last lines in file) nobody is able to determine whe= ther >>> this is SCF convergence failure or Geometry optimization failure, or >>> something else... >>> >>> If it is geometry optimization that does not converge, You can probably >>> increase MaxCycle of it, too, not just for SCF: >>> Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). Also (and better), Opt=3DCalcFC= might >>> have helped =E2=80=93 as You are requesting frequency calculation after= the Opt, I >>> assume You have resources for it. To use it, determine the step where Y= our >>> calculation was most close to convergence, e. g. by using this command >>> (stolen from "Exploring Chemistry with Electronic Structure Methods" by >>> Foresman and Frisch): >>> >>> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-output-file = | >>> grep -v '\\\\' >>> >>> and choosing the step with the least values; then adding to Your next >>> input file keyword Geom=3D(Check,Step=3DN) where N is number of the bes= t step. >>> And Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC). >>> >>> It is also quite convenient to use XQC or YQC instead of QC nowadays: >>> XQC is using quadratic algorithm only if regular SCF does not converge, >>> whereas YQC is doing steepest descent following by regular SCF and only= if >>> the last fails does QC (however, YQC does not work in all cases, see, e= . g. >>> http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001). Sometimes >>> SCF=3DFermi helps, too. See >>> http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html for >>> further options. >>> >>> With best wishes, >>> Igors Mihailovs (engineer) >>> Institute of Solid State Physics >>> University of Latvia >>> >>> >>> 2015-08-13 19:19 GMT+03:00 Mallika Khare mkhare__mtu.edu < >>> owner-chemistry]^[ccl.net>: >>> >>>> >>>> Sent to CCL by: "Mallika Khare" [mkhare- -mtu.edu] >>>> Hello >>>> I am struggling hard to get my job terminated. But, at this point I >>>> couldn't figure out the reason for this error stated below. I checked = by >>>> increasing the maxcycle of SCF,increasing the memory and also checked = my >>>> checkpoint file but even then it is not optimized.(Using Geom=3DAllChe= ck >>>> also makes no difference) >>>> I would be very thankful if anyone can help me with this problem. >>>> Thanks and Regards >>>> Malllika Khare >>>> mkhare[A]mtu.edu >>>> >>>> Input >>>> %nprocshared=3D12 >>>> %mem=3D30GB >>>> %OldChk=3Dfilename.chk >>>> %Chk=3Dfilename.chk >>>> #p opt=3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3= ) >>>> scf=3D(qc,tight,maxcycle=3D6500) >>>> geom=3Dconnectivity >>>> >>>> Output >>>> Error termination request processed by link 9999. >>>> Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe >>>> at >>>> Wed Aug 12 09:49:37 2015. >>>> Job cpu time: 3 days 5 hours 47 minutes 0.4 seconds. >>>> File lengths (MBytes): RWF=3D 150 Int=3D 0 D2E=3D 0 Chk= =3D 70 >>>> Scr=3D 2 >>>> Error: segmentation violation >>>> rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff >>>> rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6e0 >>>> rsi 000000000000000b, rdi 000000000002a8ac, r8 00002aaaaaaaf620 >>>> r9 0000000000000000, r10 00007fffffff9ef0, r11 0000000000000202 >>>> r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa728 >>>> r15 00000000000003e6 >>>> --- traceback not available >>>> >>>> >>>> >>>> -=3D This is automatically added to each message by the mailing script= =3D- >>>> E-mail to subscribers: CHEMISTRY]^[ccl.net or use:>>>> >>>> E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use>>>> Conferences: http://server.ccl.net/chemistry/announcements/conferences= />>>> >>>> >>>> >>> >> > --001a11399d5c5961ed051d6dc16f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello Mallika,

I am not familiar to QST= 3 and actually, by checking the manual, I found that CalcFC is not needed b= y Opt=3DQST3 job... So You should leave it out from Opt keyword options.
Nevertheless, as far as I understand and in accordance with my Gaus= sian Workshop materials, charge & multiplicity data should be specified= separately for reactant, product and initial TS (consecutively); so, I am = rather curious by what is put in this section by You. What does Gaussian ou= tput upon reading in charge and multiplicity (just after title section in t= he output file)?
By the way, why six pairs of numbers? If You= do not have structure of transition state in Your input You should rather = use QST2, not QST3. Do I understand correctly what did You put in Charge &a= mp; Multiplicity section?

Posting only last RM= S Force/Displacement values does not help anybody. You had better to post a= t least first 5 and last 5 sections of "egrep..." command from my= first reply, so people here can see dynamics of Your calculation (e. g., t= he values may appear many times in cycle).
=
With best wishes,
Igors Mihailovs (eng= ineer)
Institute of Solid State Physics
Univers= ity of Latvia


2015-08-15 19:36 GMT+03:00 Mallika Khare mkhare__mtu.edu <<= a href=3D"mailto:owner-chemistry|ccl.net" target=3D"_blank">owner-chemistry= |ccl.net>:
Hello Igors

As per your guidance, I tried increasing th= e optimization cycles,used CalcFC and also used SCF=3DXQC. But, everytime I= am getting the same result (Error in Termination). The output is ending af= ter the rotational constant calculation.

I would b= e very thankful to you, if you could look at my input output(attached below= )and guide me what can be done.

Many Thanks and Re= gards
Mallika Khare

Here's my input = and output:
Input:
%nprocshared=3D12
<= div>%mem=3D30GB
%OldChk=3Dfile_name.chk
%Chk=3Dfile_nam= e.chk
#p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq oni= om(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)
geom=3Dconnectivity

Reacrtant

=
-3 2 0 2 0 2 0 2 0 2 0 2


Ou= tput

=C2=A090 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.940783 =C2=A0 =C2=A01.161302 =C2=A0 -1.505445
=C2=A0 =C2=A0 = =C2=A091 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 =C2=A04.214536 =C2=A0 =C2=A01.555958 =C2=A0 = =C2=A00.749945
=C2=A0 =C2=A0 =C2=A092 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A08 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 -7.26935= 7 =C2=A0 -0.588603 =C2=A0 -0.813879
=C2=A0 =C2=A0 =C2=A093 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 = =C2=A0 =C2=A0 -7.352913 =C2=A0 -1.345087 =C2=A0 -0.172271
=C2=A0-= --------------------------------------------------------------------
<= div>=C2=A0Rotational constants (GHZ): =C2=A0 =C2=A0 =C2=A00.0701555 =C2=A0 = =C2=A0 =C2=A00.0201527 =C2=A0 =C2=A0 =C2=A00.0192135
=C2=A0Leave = Link =C2=A0202 at Sat Aug 15 06:39:14 2015, MaxMem=3D =C2=A04026531840 cpu:= =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.1
=C2=A0(Enter /share/apps/gaussia= n/D01/g09/l9999.exe)


=C2=A0A people= that values its privileges above its principles soon loses both.
=C2=A0-- Dwight D. Eisenhower
=C2=A0Error termination request pr= ocessed by link 9999.
=C2=A0Error termination via Lnk1e in /share= /apps/gaussian/D01/g09/l9999.exe at Sat Aug 15 06:39:14 2015.
=C2= =A0Job cpu time: =C2=A0 =C2=A0 =C2=A0 1 days 13 hours 27 minutes 31.6 secon= ds.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A0 4865 Int=3D = =C2=A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 70 = Scr=3D =C2=A0 =C2=A0 =C2=A02
Error: segmentation violation
<= div>=C2=A0 =C2=A0rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffff= ffffff
=C2=A0 =C2=A0rdx 000000000001fa18, rsp 00007fffffffa118, r= bp 00007fffffffa690
=C2=A0 =C2=A0rsi 000000000000000b, rdi 000000= 000001fa18, r8 =C2=A000002aaaaaaaf620
=C2=A0 =C2=A0r9 =C2=A000000= 00000000000, r10 00007fffffff9ea0, r11 0000000000000206
=C2=A0 = =C2=A0r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8
=C2=A0 =C2=A0r15 00000000000003e6


On Fri, Aug 14, 2015= at 1:16 PM, Mallika Khare mkhare.:.mtu.edu <owner-chemistry!!ccl.net> wrote:
Hello Igors Mihailo= vs

Thank you very much for your quick response.

My output didn't terminate at all as per the input I p= rovided. The geometry optimization does not converge as per the output I re= ceived. I didn't attach the output because it is really long but, I can= show the last RMS Force and Displacement values. They are as follows:

Item =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Value= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0Threshold =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Converged?
=C2=A0Maximum Force= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.030490 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.000450 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0
=C2=A0RMS = =C2=A0 =C2=A0 Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= 0.004366 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00.000300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0
=C2=A0Maximum Displaceme= nt =C2=A0 =C2=A0 0.372605 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.00180= 0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0NO=C2=A0
=C2=A0RMS =C2=A0 =C2=A0 Displacement =C2=A0 =C2=A0 0.068999 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.001200 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0
=C2= =A0Predicted change in Energy=3D-6.415468D-03
=C2=A0
I = am really thankful to you for the information you provided and will try to = implement these techniques you told me in your previous email.
<= div>
Many Thanks and Regards

Mallika= Khare





On Thu, Aug 13, 2015 at 2:39 PM, Igors Mihailovs igors.mihailovs0-$-gmail.com = <owner-ch= emistry:_:ccl.net> wrote:
<= div dir=3D"ltr">
Dear Mallika,

At which exactly = part of calculation does it terminate? From Your output (which is just some= last lines in file) nobody is able to determine whether this is SCF conver= gence failure or Geometry optimization failure, or something else...
If it is geometry optimization that does not converge, You can proba= bly increase MaxCycle of it, too, not just for SCF: Opt=3D(QST3,NoEigenTest= ,MaxCyc=3D2048). Also (and better), Opt=3DCalcFC might have helped =E2=80= =93 as You are requesting frequency calculation after the Opt, I assume You= have resources for it. To use it, determine the step where Your calculatio= n was most close to convergence, e. g. by using this command (stolen from &= quot;Exploring Chemistry with Electronic Structure Methods" by Foresma= n and Frisch):

egrep 'out of|SCF Don|Converged| NO | = YES | exceeded' your-output-file | grep -v '\\\\'

=
and choosing the step with the least values; then adding to Your next = input file keyword Geom=3D(Check,Step=3DN) where N is number of the best st= ep. And Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC).

It is = also quite convenient to use XQC or YQC instead of QC nowadays: XQC is usin= g quadratic algorithm only if regular SCF does not converge, whereas YQC is= doing steepest descent following by regular SCF and only if the last fails= does QC (however, YQC does not work in all cases, see, e. g. http= ://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001). Sometimes SCF=3DFer= mi helps, too. See http://www.ccl.net/cca/documents/dy= oung/topics-orig/converge.html for further options.

With best wishes,
<= div dir=3D"ltr">
Igors Mihailovs (engineer)
Institute of = Solid State Physics
University of Latvia


2015-08-13 19:19 GMT+03:00 Mallika= Khare mkhare__mtu.edu= <owner-chemistry]^[ccl.net>:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex">

Sent to CCL by: "Mallika=C2=A0 Khare" [mkhare- -mtu.edu]
Hello
I am struggling hard to get my job terminated. But, at this point I
couldn't figure out the reason for this error stated below. I checked b= y
increasing the maxcycle of SCF,increasing the memory and also checked my checkpoint file but even then it is not optimized.(Using Geom=3DAllCheck also makes no difference)
I would be very thankful if anyone can help me with this problem.
Thanks and Regards
Malllika Khare
mkhare[A]mt= u.edu

Input
%nprocshared=3D12
%mem=3D30GB
%OldChk=3Dfilename.chk
%Chk=3Dfilename.chk
#p opt=3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
scf=3D(qc,tight,maxcycle=3D6500)
geom=3Dconnectivity

Output
Error termination request processed by link 9999.
=C2=A0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe= at
Wed Aug 12 09:49:37 2015.
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A03 days=C2=A0 5 hours 47 minut= es=C2=A0 0.4 seconds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 150 Int=3D=C2=A0 =C2= =A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A070
Scr=3D=C2=A0 =C2=A0 =C2=A0 2
Error: segmentation violation
=C2=A0 =C2=A0rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffff= ff
=C2=A0 =C2=A0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6= e0
=C2=A0 =C2=A0rsi 000000000000000b, rdi 000000000002a8ac, r8=C2=A0 00002aaaa= aaaf620
=C2=A0 =C2=A0r9=C2=A0 0000000000000000, r10 00007fffffff9ef0, r11 000000000= 0000202
=C2=A0 =C2=A0r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa7= 28
=C2=A0 =C2=A0r15 00000000000003e6
=C2=A0 --- traceback not available



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--001a11399d5c5961ed051d6dc16f--