From owner-chemistry@ccl.net Wed Dec 1 23:07:00 2010 From: "nijamudheen a apchnijam:_:gmail.com" To: CCL Subject: CCL:G: keyword GEN for iodide anion Message-Id: <-43255-101201215654-23288-r8LTHNWz8Xpd1vUHsYy0Fw|,|server.ccl.net> X-Original-From: nijamudheen a Content-Type: multipart/alternative; boundary=0016e6d7e96875bca70496649240 Date: Thu, 2 Dec 2010 08:26:44 +0530 MIME-Version: 1.0 Sent to CCL by: nijamudheen a [apchnijam%x%gmail.com] --0016e6d7e96875bca70496649240 Content-Type: text/plain; charset=ISO-8859-1 Dear Fatemeh Moosavi, go through this link http://wanglab.bu.edu/g03guide/G03Guide/www.gaussian.com/g_ur/k_pseudo.htm See the sample input given below %chk=tfa_complex_int.chk %mem=200MW # opt freq rb3lyp/gen pseudo=read Title Card Required 0 1 Au 1.25702900 0.02768900 -0.48637900 N 2.23605600 1.79959000 -0.10315500 N -0.33935200 1.07801500 -1.25122900 N 0.33990400 -1.74142400 -1.00845800 N 2.91983800 -1.02228900 0.13359500 C 1.72912000 3.07752300 -0.31843800 C 3.49680700 1.92955300 0.46875700 C -0.95180700 -1.87081900 -1.50640800 C 0.85456100 -3.01923700 -0.82171800 C -0.47153600 2.46083600 -1.28324000 C -1.53006300 0.52672200 -1.71189700 C 4.07985000 -0.47340200 0.66909500 C 3.05810000 -2.40710600 0.14072700 C 2.71245700 4.04350000 0.12976400 H -0.84476200 2.08339900 2.22861300 C -0.15688500 -0.01816900 1.94211800 C -0.70368500 -1.24313700 2.58133900 H -0.00389300 -1.88455800 3.12311200 H -1.33811300 -1.79789600 1.87319900 C -5.19145000 0.05268300 0.08222700 F -6.38947500 -0.50583400 0.54700000 F -5.44430000 1.42040400 -0.12666300 F -5.00129300 -0.48199000 -1.21934100 C -3.97698100 -0.21356200 1.05691600 O -3.17409900 -1.13361800 0.68338400 O -3.97901600 0.54246000 2.08477800 H C N O F 0 6-31+g(d,p) **** Au 0 lanl2dz **** Au 0 lanl2dz On Thu, Dec 2, 2010 at 12:11 AM, Abu Asaduzzaman a.asaduzzaman##gmail.com < owner-chemistry*o*ccl.net> wrote: > Just remove the first four stars (****) after the geometry specification. > > On Wed, Dec 1, 2010 at 11:02 AM, Fatemeh Moosavi fatemeh.moosavi/./ > gmail.com wrote: > >> >> Sent to CCL by: "Fatemeh Moosavi" [fatemeh.moosavi[*]gmail.com] >> Deal all >> I have run the optimization job for a series of imidazolium based ionic >> liquids having iodide as anion. Since the basis set 6-311g** cannot be >> applied to I, I had to use the gen keyword with basis set extra input. >> Now, I need to run the same job for anion I (I-). However, there is the >> problem and I cannot solve it. >> In the output, I get this massage: >> Last state="Top" >> TCursr= 879 LCursr= 0 >> Error reading general basis specification. >> Error termination via Lnk1e in C:\G03W\l301.exe at Sun Nov 14 22:47:10 >> 2010. >> Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. >> File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 >> Scr= 1 >> >> My input file is: >> %chk=Ig.chk >> %mem=6MW >> # b3lyp/gen opt freq >> >> Title Card Required >> >> -1 1 >> I >> >> 1 >> >> **** >> I 0 >> S 5 1.00 >> 444750.0000000 0.0008900 >> 66127.0000000 0.0069400 >> 14815.0000000 0.0360900 >> 4144.9000000 0.1356800 >> 1361.2000000 0.3387800 >> S 2 1.00 >> 508.4400000 0.4365900 >> 209.5900000 0.1837500 >> S 1 1.00 >> 81.9590000 1.0000000 >> S 1 1.00 >> 36.8050000 1.0000000 >> S 1 1.00 >> 13.4950000 1.0000000 >> S 1 1.00 >> 6.8859000 1.0000000 >> S 1 1.00 >> 2.5520000 1.0000000 >> S 1 1.00 >> 1.2088000 1.0000000 >> S 1 1.00 >> 0.2734000 1.0000000 >> S 1 1.00 >> 0.1009000 1.0000000 >> P 4 1.00 >> 2953.6000000 0.0122100 >> 712.6100000 0.0858700 >> 236.7100000 0.2949300 >> 92.6310000 0.4784900 >> P 1 1.00 >> 39.7320000 1.0000000 >> P 1 1.00 >> 17.2730000 1.0000000 >> P 1 1.00 >> 7.9570000 1.0000000 >> P 1 1.00 >> 3.1529000 1.0000000 >> P 1 1.00 >> 1.3328000 1.0000000 >> P 1 1.00 >> 0.4947000 1.0000000 >> P 1 1.00 >> 0.2160000 1.0000000 >> P 1 1.00 >> 0.0829300 1.0000000 >> D 3 1.00 >> 261.9500000 0.0314400 >> 76.7340000 0.1902800 >> 27.5510000 0.4724700 >> D 1 1.00 >> 10.6060000 1.0000000 >> D 1 1.00 >> 3.4217000 1.0000000 >> D 1 1.00 >> 1.1370000 1.0000000 >> D 1 1.00 >> 0.3020000 1.0000000 >> **** >> >> Would any one please advise me to be able run this job successfully? >> >> Great appreciation for the suggestions and thanks in advance >> >> Best regards >> F. Moosavi >> PhD student in Physical Chemistry >> Department of Chemistry >> Shiraz University >> Shiraz, 71454 >> Iran >> fatemeh.moosavi .. gmail.com>> E-mail to subscribers: CHEMISTRY:+:ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST:+:ccl.net or use>> >> >> > -- With Best Regards, ************************************ NIJAMUDHEEN. A PROJECT FELLOW IISER, THIRUVANANTHAPURAM-695016 INDIA. PH: 91-9995642629 EMAIL: apchnijam*o*gmail.com ************************************* Every move is a treasure to be spent for the best reasons - Svetozar Gligoric --0016e6d7e96875bca70496649240 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Fatemeh =A0Moosavi,

=A0go through this lin= k
=A0http://wanglab.bu.edu/g03guide/G03Guide/www.gaussian.co= m/g_ur/k_pseudo.htm
See the sample input given below


%chk=3Dtfa_complex_int.chk
%= mem=3D200MW
# opt freq rb3lyp/gen pseudo=3Dread

Title Card Requir= ed

0 1
=A0Au=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.25= 702900=A0=A0=A0 0.02768900=A0=A0 -0.48637900
=A0N=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.23605600=A0=A0=A0= 1.79959000=A0=A0 -0.10315500
=A0N=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 -0.33935200=A0=A0=A0 1.07801500=A0=A0 -1.25122900
=A0N=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.33990400=A0=A0 -1.741424= 00=A0=A0 -1.00845800
=A0N=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 2.91983800=A0=A0 -1.02228900=A0=A0=A0 0.13359500
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.72912000=A0=A0=A0= 3.07752300=A0=A0 -0.31843800
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 3.49680700=A0=A0=A0 1.92955300=A0=A0=A0 0.46875700
=A0C= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.95180700=A0=A0 -1.87081= 900=A0=A0 -1.50640800
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 0.85456100=A0=A0 -3.01923700=A0=A0 -0.82171800
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.47153600=A0=A0=A0 2= .46083600=A0=A0 -1.28324000
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 -1.53006300=A0=A0=A0 0.52672200=A0=A0 -1.71189700
=A0C=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.07985000=A0=A0 -0.47340200= =A0=A0=A0 0.66909500
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 3.05810000=A0=A0 -2.40710600=A0=A0=A0 0.14072700
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.71245700=A0=A0=A0= 4.04350000=A0=A0=A0 0.12976400
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 -0.84476200=A0=A0=A0 2.08339900=A0=A0=A0 2.22861300
=A0C=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.15688500=A0=A0 -0.01816900= =A0=A0=A0 1.94211800
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 -0.70368500=A0=A0 -1.24313700=A0=A0=A0 2.58133900
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.00389300=A0=A0 -1.8= 8455800=A0=A0=A0 3.12311200
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 -1.33811300=A0=A0 -1.79789600=A0=A0=A0 1.87319900
=A0C=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -5.19145000=A0=A0=A0 0.05268300= =A0=A0=A0 0.08222700
=A0F=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 -6.38947500=A0=A0 -0.50583400=A0=A0=A0 0.54700000
=A0F=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -5.44430000=A0=A0=A0 1= .42040400=A0=A0 -0.12666300
=A0F=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 -5.00129300=A0=A0 -0.48199000=A0=A0 -1.21934100
=A0C=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.97698100=A0=A0 -0.21356200=A0=A0= =A0 1.05691600
=A0O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.1= 7409900=A0=A0 -1.13361800=A0=A0=A0 0.68338400
=A0O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.97901600=A0=A0=A0 0= .54246000=A0=A0=A0 2.08477800

H C N O F 0
6-31+g(d,p)
****
= Au 0
lanl2dz
****

Au 0
lanl2dz


=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0


On Thu, = Dec 2, 2010 at 12:11 AM, Abu Asaduzzaman a.asaduzzaman##gmail.com <owner-chemistry*o*ccl.net> wrote:
Just remove the f= irst four stars (****) after the geometry specification.

On Wed, Dec 1, 2010 at 11:02 AM, Fatemeh = Moosavi fatemeh.moosavi/./gm= ail.com <owner-chemistry:+:ccl.net> wrote:
=

Sent to CCL by: "Fatemeh =A0Moosavi" [fatemeh.moosavi[*]gmail.com]
Deal all
I have run the optimization job for a series of imidazolium based ionic liq= uids having iodide as anion. Since the basis set 6-311g** cannot be applied= to I, I had to use the gen keyword with basis set extra input.
Now, I need to run the same job for anion I (I-). However, there is the pro= blem and I cannot solve it.
In the output, I get this massage:
Last state=3D"Top"
=A0TCursr=3D =A0879 LCursr=3D =A0 =A00
=A0Error reading general basis specification.
=A0Error termination via Lnk1e in C:\G03W\l301.exe at Sun Nov 14 22:47:10 2= 010.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A05.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 11 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01

My input file is:
%chk=3DIg.chk
%mem=3D6MW
# b3lyp/gen opt freq

Title Card Required

-1 1
=A0I

=A01

****
I =A0 =A0 0
S =A0 5 =A0 1.00
=A0444750.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0008900
=A066127.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0069400
=A014815.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0360900
=A0 4144.9000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1356800
=A0 1361.2000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.3387800
S =A0 2 =A0 1.00
=A0 =A0508.4400000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4365900
=A0 =A0209.5900000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1837500
S =A0 1 =A0 1.00
=A0 =A0 81.9590000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 36.8050000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 13.4950000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A06.8859000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A02.5520000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A01.2088000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A00.2734000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A00.1009000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 4 =A0 1.00
=A0 2953.6000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0122100
=A0 =A0712.6100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0858700
=A0 =A0236.7100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.2949300
=A0 =A0 92.6310000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4784900
P =A0 1 =A0 1.00
=A0 =A0 39.7320000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 17.2730000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A07.9570000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A03.1529000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A01.3328000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A00.4947000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A00.2160000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A00.0829300 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 3 =A0 1.00
=A0 =A0261.9500000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0314400
=A0 =A0 76.7340000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1902800
=A0 =A0 27.5510000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4724700
D =A0 1 =A0 1.00
=A0 =A0 10.6060000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 1 =A0 1.00
=A0 =A0 =A03.4217000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 1 =A0 1.00
=A0 =A0 =A01.1370000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 1 =A0 1.00
=A0 =A0 =A00.3020000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
****

Would any one please advise me to be able run this job successfully?

Great appreciation for the suggestions and thanks in advance

Best regards
F. Moosavi
PhD student in Physical Chemistry
Department of Chemistry
Shiraz University
Shiraz, 71454
Iran
fatemeh.moosavi .. gmail.com=



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With B= est Regards,

************************************
NIJAMUDHEEN. A<= br>PROJECT FELLOW
IISER, THIRUVANANTHAPURAM-695016
INDIA.
PH: 91-9= 995642629
EMAIL: apchnijam*o*g= mail.com
*************************************

Every move is = a treasure to be spent for the best reasons - Svetozar Gligoric



--0016e6d7e96875bca70496649240--