From owner-chemistry@ccl.net Fri Oct 8 04:26:00 2010 From: "Naser E eltayeb nasertaha90.#,#.yahoo.co.uk" To: CCL Subject: CCL: NBO Analysis Message-Id: <-42920-101008034905-15268-NTUNpc5PjXoJlHlL7cdmaA#,#server.ccl.net> X-Original-From: "Naser E eltayeb" Date: Fri, 8 Oct 2010 03:48:48 -0400 Sent to CCL by: "Naser E eltayeb" [nasertaha90-#-yahoo.co.uk] Dear All I am trying to do NBO analysis for Zn complex. In this complex Zn coordinate with 2 Cl and 2 N, in tetrahedral geometry. I run this calculation using DFT/rb3ylp 6-311++G(d,p). From the result I found the configuration of the Zn is Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Zn 1 [core]4S( 0.45)3d( 9.98)4p( 0.56)4d( 0.01)5p( 0.01) Cl 2 [core]3S( 1.91)3p( 5.70) Cl 3 [core]3S( 1.91)3p( 5.70) N 4 [core]2S( 1.32)2p( 4.15)3p( 0.01)4p( 0.01) N 5 [core]2S( 1.32)2p( 4.15)3p( 0.01)4p( 0.01) Is this result consistance with tetrahedral geometry? From owner-chemistry@ccl.net Fri Oct 8 07:59:00 2010 From: "Baogen Duan duanbg]^[sioc.ac.cn" To: CCL Subject: CCL: calculation of solvation free energy by GK model using Tinker5.1.09 Message-Id: <-42921-101008074430-20821-p6aXGvYBHq/1KgFeroNVtA##server.ccl.net> X-Original-From: "Baogen Duan" Date: Fri, 8 Oct 2010 07:44:21 -0400 Sent to CCL by: "Baogen Duan" [duanbg/./sioc.ac.cn] Hi, I try to calculate the solvation free energy of alkane using Tinker, in the *.key file a keyword "solvate GK" is including, and the force field is amoeba09. Using the "analyze" command of Tinker, the value of continum solvatin energy for methane is -1.20 kcal/mol. But the experimental value is 1.98 kcal/mol. The value of calculation has a large deviation from the experimental value. Whether are some errors existing in my calculation? In the amoeba09 force field, some required potential energy parameters for a few alkane molecules are undefined. Whether should i need to add some paramters in the original force field? I want to calculate the solavation free energy of small organic molecules through GK model using Tinker. Which force field is opt to this? Thank you for your great help. Duan baogen duanbg#%#sioc.ac.cn Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences Rd.345 lingling, Shanghai, China From owner-chemistry@ccl.net Fri Oct 8 08:35:00 2010 From: "turker akcay turkerakcay(~)hotmail.com" To: CCL Subject: CCL:G: scaling factor Message-Id: <-42922-101008083338-7446-Azw4cfh3xHO8Wqw2AS5TKw^-^server.ccl.net> X-Original-From: "turker akcay" Date: Fri, 8 Oct 2010 08:33:37 -0400 Sent to CCL by: "turker akcay" [turkerakcay|a|hotmail.com] Dear CCLers; I have a question about scaling factor for frequency calculation. I use gaussian and I completed opt+freq calculation for my compound. There aren't no imaginary freq. When it is compared experimental result, in theoretical frequencies deviate about 100 cm-1. I used DFT/B3LYP-6311G +d base set. I think I should use scaling factor. I didn't find scaling factor for my base set(6311G+d) in literature. I found scaling factor for B3LYP/6-31G(d):0,992. Can I use this scaling factor or should I calculate new one.? one more question; how can I use scaling factor in theoretical UV calculation can you help me, please... thanks From owner-chemistry@ccl.net Fri Oct 8 10:37:00 2010 From: "Simmie, John john.simmie++nuigalway.ie" To: CCL Subject: CCL:G: scaling factor Message-Id: <-42923-101008103108-12560-+F4ZFXlM+DklfLKPpGYTRg#%#server.ccl.net> X-Original-From: "Simmie, John" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 8 Oct 2010 15:30:59 +0100 MIME-Version: 1.0 Sent to CCL by: "Simmie, John" [john.simmie-,-nuigalway.ie] Andersson & Uvdal J Phys Chem A 2005 109 2837 recommend 0.9679 for vibs, 1.0100 for low frequency vibs and 0.9877 for ZPEs B3LYP and basis set from 6-311G(d,p), thru 6-311+G(d,p) all the way to 6-311++G3df,3pd) ----------------------------------------------------------------------- Dear CCLers; I have a question about scaling factor for frequency calculation. I use gaussian and I completed opt+freq calculation for my compound. There aren't no imaginary freq. When it is compared experimental result, in theoretical frequencies deviate about 100 cm-1. I used DFT/B3LYP-6311G +d base set. I think I should use scaling factor. I didn't find scaling factor for my base set(6311G+d) in literature. I found scaling factor for B3LYP/6-31G(d):0,992. Can I use this scaling factor or should I calculate new one.? one more question; how can I use scaling factor in theoretical UV calculation can you help me, please... thanks From owner-chemistry@ccl.net Fri Oct 8 12:43:00 2010 From: "Goedele Roos groos*o*vub.ac.be" To: CCL Subject: CCL: arsenic chemistry Message-Id: <-42924-101008123522-1814-b5YGQwyATRvUnqjGzXRnkQ{}server.ccl.net> X-Original-From: Goedele Roos Date: Fri, 08 Oct 2010 18:35:13 +0200 Sent to CCL by: Goedele Roos [groos:_:vub.ac.be] Dear all, does anyone know or is an expert on arsneic chemistry? I would like to ask a specific question about reduction mechanisms of As(V) to As(III); Thank you for your help, Goedele _____________________________ Goedele Roos, PhD Department of General Chemistry VIB Department of Molecular and Cellular Interactions | http://www.vib.be/ Structural Biology Brussels, Vrije Universiteit Brussel | http://www.structuralbiology.be/ Brussels Center for Redox Biology | http://redox.vub.ac.be/ Vrije Universiteit Brussel, Building G, room 10G714 Pleinlaan 2, 1050 Brussels,Belgium phone: +32 2 6293312 fax: +32 2 6293317 E-mail: groos[*]vub.ac.be From owner-chemistry@ccl.net Fri Oct 8 13:18:00 2010 From: "Jamin Krinsky jamink.:.berkeley.edu" To: CCL Subject: CCL: NBO Analysis Message-Id: <-42925-101008125855-14825-ICFS+f7TlHn7g9ojR/Otow]=[server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 8 Oct 2010 09:58:47 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink-*-berkeley.edu] Dear Naser, The natural electron configuration just tells you the populations in each type of orbital, and says nothing specifically about geometry. That being stated, Zn(II) should be a d10 ion, which is consistent with your results. The s and p populations are from bonding with the ligands (obviously a formally divalent metal will have a lower charge and thus more electrons when complexed). Barring any environmental constraints, Zn(II) is always tetrahedral if 4 ligands are present. Jamin On Fri, Oct 8, 2010 at 12:48 AM, Naser E eltayeb nasertaha90.^-^.yahoo.co.uk wrote: > > Sent to CCL by: "Naser E eltayeb" [nasertaha90-#-yahoo.co.uk] > Dear All > > I am trying to do NBO analysis for Zn complex. In this complex Zn coordinate with 2 Cl and 2 N, in tetrahedral geometry. I run this calculation using DFT/rb3ylp 6-311++G(d,p). From the result I found the configuration of the Zn is > > Atom  No          Natural Electron Configuration >  ---------------------------------------------------------------------------- >     Zn    1      [core]4S( 0.45)3d( 9.98)4p( 0.56)4d( 0.01)5p( 0.01) >     Cl    2      [core]3S( 1.91)3p( 5.70) >     Cl    3      [core]3S( 1.91)3p( 5.70) >      N    4      [core]2S( 1.32)2p( 4.15)3p( 0.01)4p( 0.01) >      N    5      [core]2S( 1.32)2p( 4.15)3p( 0.01)4p( 0.01) > > Is this result consistance with tetrahedral geometry?>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Fri Oct 8 13:57:00 2010 From: "Bilel Mansouri bilelmansouri80(_)yahoo.fr" To: CCL Subject: CCL:G: error Message-Id: <-42926-101008065715-25525-1hb0PeOuwrac9WfPQxHMPg++server.ccl.net> X-Original-From: Bilel Mansouri Content-Type: multipart/alternative; boundary="0-1820346214-1286535404=:85672" Date: Fri, 8 Oct 2010 11:56:44 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Bilel Mansouri [bilelmansouri80*|*yahoo.fr] --0-1820346214-1286535404=:85672 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable HI MR=20 I have this error message =A0 Octapole moment (field-independent basis, Debye-Ang**2): =A0 XXX=3D=A0=A0=A0 -0.5271=A0 YYY=3D=A0=A0 -36.6867=A0 ZZZ=3D=A0=A0=A0=A0 = 0.0000=A0 XYY=3D=A0=A0 -21.7199 =A0 XXY=3D=A0=A0=A0 -4.1991=A0 XXZ=3D=A0=A0=A0=A0 0.0000=A0 XZZ=3D=A0=A0=A0= -8.2585=A0 YZZ=3D=A0=A0=A0=A0 3.6634 =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 -310.6039 YYYY=3D=A0 -290.6713 ZZZZ=3D=A0=A0 -22.9866 XXXY=3D= =A0=A0 -34.9166 =A0XXXZ=3D=A0=A0=A0=A0 0.0000 YYYX=3D=A0=A0 -11.8911 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=A0 -60.9299 XXZZ=3D=A0=A0 -58.5108= YYZZ=3D=A0=A0 -56.4141 =A0XXYZ=3D=A0=A0=A0=A0 0.0000 YYXZ=3D=A0=A0=A0=A0 0.0000 ZZXY=3D=A0=A0=A0 -= 2.9061 =A0Atom=A0=A0 4 needs variable=A0=A0 2=3D=A0=A0 2.7887919608 but is=A0=A0= =A0 2.7835611930 =A0Input z-matrix variables are not compatible with final structure. =A0LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL =A0DISCOVER THE TRUTH;=A0 BUT LET US BEWARE OF PUBLISHING =A0OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED =A0BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW =A0THE FRUIT TO HANG UNTIL IT IS RIPE.=A0 UNRIPE FRUIT =A0BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES =A0THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS =A0PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH =A0BETWEEN RIPE AND UNRIPE FRUIT. =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 -- KEKULE, 1890 =A0Error termination request processed by link 9999. =A0Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Oct 08 21:47:26 = 2010. =A0 =A0 what can I do =A0=20 I must fixe the distance=20 thak very very very much for your help =A0 bilel=0A=0A=0A --0-1820346214-1286535404=:85672 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
HI MR
I have this error message
 
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX= =3D    -0.5271  YYY=3D   -36.6867  ZZZ= =3D     0.0000  XYY=3D   -21.7199
&nb= sp; XXY=3D    -4.1991  XXZ=3D     0= .0000  XZZ=3D    -8.2585  YZZ=3D   =   3.6634
  YYZ=3D     0.0000  XYZ=3D&= nbsp;    0.0000
 Hexadecapole moment (field-independ= ent basis, Debye-Ang**3):
 XXXX=3D  -310.6039 YYYY=3D  -2= 90.6713 ZZZZ=3D   -22.9866 XXXY=3D   -34.9166
 = XXXZ=3D     0.0000 YYYX=3D   -11.8911 YYYZ=3D=      0.0000 ZZZX=3D     0.0000
&= nbsp;ZZZY=3D     0.0000 XXYY=3D   -60.9299 XX= ZZ=3D   -58.5108 YYZZ=3D   -56.4141
 XXYZ=3D&nb= sp;    0.0000 YYXZ=3D     0.0000 ZZXY=3D    -2.9061 Atom   4 needs variable   2=3D   2.78= 87919608 but is    2.7835611930
 Input z-matrix vari= ables are not compatible with final structure.

 LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL
&= nbsp;DISCOVER THE TRUTH;  BUT LET US BEWARE OF PUBLISHING
 OUR= DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED
 BY OUR VIGILANT I= NTELLECT ... LET US ALWAYS ALLOW
 THE FRUIT TO HANG UNTIL IT IS RIP= E.  UNRIPE FRUIT
 BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT= DAMAGES
 THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS
 = ;PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH
 BETWEEN RIPE AN= D UNRIPE FRUIT.
           &nbs= p;            &= nbsp;         -- KEKULE, 1890
&n= bsp;Error termination request processed by link 9999.
 Error termin= ation via Lnk1e in C:\G03W\l9999.exe at Fri Oct 08 21:47:26 2010.
 
 
what can I do
 
I must fixe the distance
thak very very very much for your help
 
bilel

=0A=0A=0A=0A=0A --0-1820346214-1286535404=:85672-- From owner-chemistry@ccl.net Fri Oct 8 14:32:00 2010 From: "Dr Ponnadurai Ramasami ramchemi\a/intnet.mu" To: CCL Subject: CCL: Call for papers (6th CCA) Message-Id: <-42927-101008123248-26240-4w0Q+rra+WxPo/I4+YKq2g ~~ server.ccl.net> X-Original-From: "Dr Ponnadurai Ramasami" Content-Type: multipart/alternative; boundary="----=_NextPart_000_01CF_01CB6727.EB3F22C0" Date: Fri, 8 Oct 2010 20:32:25 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr Ponnadurai Ramasami" [ramchemi[]intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_01CF_01CB6727.EB3F22C0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 6th Workshop on Computational Chemistry and Its Applications (6th CCA) part of The International Conference on Computational Science=20 1 - 3 June, 2011, Tsukuba, Japan=20 Workshop website: http://www.uom.ac.mu/Faculties/FOS/Chemistry/cca/=20 -------------------------------------------------------------------------= ------- Computational chemistry uses of computers in attempts to solve chemical = problems. It uses theoretical methods implemented in software for = computations. At the outset of the 21st Century, computational chemistry = is leading to a wide range of possibilities usually interdisciplinary = due to explosive increase in computer power and software capabilities. = Computational chemistry is also integrating the chemistry curriculum. The objectives of this workshop are to highlight the latest scientific = advances within the broad field of computational chemistry in academia, = industry and society. This workshop will provide the opportunity for researchers coming from = corners of the world to be on a single platform for discussion, = exchanging ideas and developing collaborations. It will also be a suitable platform for researchers from different = fields to meet so that ideas for new interdisciplinary research can = emerge. This will be the sixth workshop after being successful events in ICCS = since 2003. This workshop will also be a special event as we will = celebrate the International Year or Chemistry (IYC 2011) and 100th = anniversary of the Nobel Prize awarded to Madame Marie Curie.=20 This workshop will consider only original work and the submissions will = be selected after peer reviewing. The accepted full manuscripts will be published in Procedia Computer = Science. =20 -------------------------------------------------------------------------= ------- Topics will include aspects of computational chemistry such as (but are = not limited to): (i) Methods: Force fields, semiempirical,ab initio, density functional = theory (ii) Applications: Kinetics, reaction mechanisms, catalysis, molecular = properties, conformational analysis, thermodynamics, molecular dynamics (iii) Research involving computational chemistry (iv) Computational chemistry in chemical education (v) Interdisciplinary computational research involving chemistry is = specially invited -------------------------------------------------------------------------= ------- Prof Fumio Hirata will deliver the keynote address entitled "Theory of = Molecular Recognition and iIt's Application to Drug Design".=20 Prof Fumio Hirata is from Dept. of Theoretical Studies, Institute of = Molecular Science, Myodaiji, Okazaki 444-8585, Japan Website: http://daisy.ims.ac.jp/eindex.html -------------------------------------------------------------------------= ------- Authors are invited to submit their papers, written in English, of up to = 10 pages, presenting the results of original research or innovative = practical applications relevant to the workshop topics.=20 Papers should be prepared according to the rules of Procedia Computer = Science.=20 Formatting information see for text/latex and for MSword.=20 Paper submissions should be done electronically, using submission system = on page:=20 http://www.iccs-meeting.org/iccs2011/papers/upload.php=20 Be sure to select the correct workshop=20 6th Workshop on Computational Chemistry and Its Applications=20 At least one author of an accepted paper must register and present the = paper at the workshop.=20 -------------------------------------------------------------------------= ------- Full paper submission: 8th January , 2011=20 http://www.iccs-meeting.org/iccs2011/papers/upload.php Notification of acceptance: 20th February, 2011=20 Camera-ready papers: 7th March, 2011 -------------------------------------------------------------------------= ------- ORGANISERS OF WORKSHOP Ponnadurai Ramasami and Henry Fritz Schaefer III Email: ramchemi(-)intnet.mu -------------------------------------------------------------------------= ------- ------=_NextPart_000_01CF_01CB6727.EB3F22C0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

6th Workshop on Computational Chemistry and Its = Applications=20 (6th CCA)
part of
The = International Conference=20 on Computational Science
1 =96 3 = June, 2011,=20 Tsukuba, Japan

Workshop website: http://www.uom.ac.mu/Faculties/FOS/Chemistry/cca/<= /A>


Computational chemistry uses of = computers in=20 attempts to solve chemical problems. It uses theoretical = methods=20 implemented in software for computations. At the outset of the 21st = Century,=20 computational chemistry is leading to a wide range of possibilities = usually=20 interdisciplinary due to explosive increase in computer power and = software=20 capabilities. Computational chemistry is also integrating the chemistry=20 curriculum.

The objectives of this workshop are to = highlight=20 the latest scientific advances within the broad field of computational = chemistry=20 in academia, industry and society.
This workshop will provide the = opportunity=20 for researchers coming from corners of the world to be on a single = platform for=20 discussion, exchanging ideas and developing = collaborations.

It will also be a suitable platform = for=20 researchers from different fields to meet so that ideas for new=20 interdisciplinary research can emerge.
This will be the sixth = workshop after=20 being successful events in ICCS since 2003. This workshop will also be a = special=20 event as we will celebrate the International Year or Chemistry = (IYC=20 2011) and 100th = anniversary=20 of the Nobel Prize awarded to Madame Marie Curie.

This=20 workshop will consider only original work and the submissions will be = selected=20 after peer reviewing.
The=20 accepted full manuscripts will be published in = Procedia Computer Science.  =20

Topics will = include aspects of=20 computational chemistry such as (but are not limited to):
(i) = Methods: Force=20 fields, semiempirical,ab initio, density functional theory
(ii) = Applications:=20 Kinetics, reaction mechanisms, catalysis, molecular properties, = conformational=20 analysis, thermodynamics, molecular dynamics
(iii) Research involving = computational chemistry
(iv) Computational chemistry in chemical=20 education
(v) Interdisciplinary computational research involving = chemistry is=20 specially invited

Prof Fumio Hirata will deliver the keynote = address=20 entitled "Theory of Molecular Recognition and iIt's Application to = Drug=20 Design".

Prof Fumio=20 Hirata is from Dept. of = Theoretical=20 Studies, Institute of Molecular Science, Myodaiji, Okazaki 444-8585,=20 Japan

Website:=20 http://daisy.ims.ac.jp/eindex.html

Authors are invited to submit their=20 papers, written in English, of up to = 10 pages, presenting the results of = original research=20 or innovative practical applications relevant to the workshop=20 topics.

Papers should be prepared according to the = rules of=20 Procedia Computer=20 Science.=20

Formatting=20 information see for=20 text/latex and for=20 MSword.

Paper submissions should be done electronically,=20 using submission = system on page:

http://www.iccs-meeting.org/iccs2011/papers/upload.php

Be sure to select the correct = workshop=20

6th=20 Workshop on Computational Chemistry and Its=20 Applications=20

At least one author of an = accepted=20 paper must register and present the paper at the workshop.


Full paper submission:         =20 8th January , 2011

http://www.iccs-meeting.org/iccs2011/papers/upload.php

Notification of acceptance:    20th = February,=20 2011

Camera-ready papers:          =20 7th March, 2011


ORGANISERS OF WORKSHOP

Ponnadurai Ramasami and Henry Fritz Schaefer = III

Email: = ramchemi(-)intnet.mu

------=_NextPart_000_01CF_01CB6727.EB3F22C0-- From owner-chemistry@ccl.net Fri Oct 8 18:13:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim##compchem.net" To: CCL Subject: CCL: NBO Analysis Message-Id: <-42928-101008180206-10191-STdvdGzwO2XglisF9/FbVA^-^server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 8 Oct 2010 23:01:24 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim/a\compchem.net] Dear Naser Just to make it more clear, Zn(II) is always tetrahedral if 4 monodendate ligands are present. Sincerely; M. Ibrahim On Fri, Oct 8, 2010 at 5:58 PM, Jamin Krinsky jamink.:.berkeley.edu wrote: > > Sent to CCL by: Jamin Krinsky [jamink-*-berkeley.edu] > Dear Naser, > > The natural electron configuration just tells you the populations in > each type of orbital, and says nothing specifically about geometry. > That being stated, Zn(II) should be a d10 ion, which is consistent > with your results. The s and p populations are from bonding with the > ligands (obviously a formally divalent metal will have a lower charge > and thus more electrons when complexed). Barring any environmental > constraints, Zn(II) is always tetrahedral if 4 ligands are present. > > Jamin > > > On Fri, Oct 8, 2010 at 12:48 AM, Naser E eltayeb > nasertaha90.^^.yahoo.co.uk wrote: >> >> Sent to CCL by: "Naser E eltayeb" [nasertaha90-#-yahoo.co.uk] >> Dear All >> >> I am trying to do NBO analysis for Zn complex. In this complex Zn coordinate with 2 Cl and 2 N, in tetrahedral geometry. I run this calculation using DFT/rb3ylp 6-311++G(d,p). From the result I found the configuration of the Zn is >> >> Atom  No          Natural Electron Configuration >>  ---------------------------------------------------------------------------- >>     Zn    1      [core]4S( 0.45)3d( 9.98)4p( 0.56)4d( 0.01)5p( 0.01) >>     Cl    2      [core]3S( 1.91)3p( 5.70) >>     Cl    3      [core]3S( 1.91)3p( 5.70) >>      N    4      [core]2S( 1.32)2p( 4.15)3p( 0.01)4p( 0.01) >>      N    5      [core]2S( 1.32)2p( 4.15)3p( 0.01)4p( 0.01) >> >> Is this result consistance with tetrahedral geometry?>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > --                   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 From owner-chemistry@ccl.net Fri Oct 8 18:48:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim(_)compchem.net" To: CCL Subject: CCL:G: CH3I ground state calculation Message-Id: <-42929-101008180921-30324-eu1NsLLR5OVtozQ9HU8dmg _ server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 8 Oct 2010 23:09:15 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim|compchem.net] Dear Henry I'd like just to add a small point here, I wouldn't recommend LANL2DZ basis set for iodine, you should use augmented basis set (aug-cc-pVDZ-PP or higher). Sincerely; M. Ibrahim On Thu, Oct 7, 2010 at 10:18 PM, Jamin Krinsky jamink{}berkeley.edu wrote: > > Sent to CCL by: Jamin Krinsky [jamink**berkeley.edu] > Hi Henry, > > Your example input looks just fine, is it not running correctly? Keep > in mind that specifying that basis set makes the program use the D95V > basis for H and first-row atoms, and second row (P, S, Cl, etc) atoms > do not get polarization functions. You may want to only use LANL2DZ > for your iodine, and a Pople basis set like 6-31G(d,p) for everything > else (through Cl at least). Here is an example input: > >  %chk=ch3i2.chk > %nproc=2 > %mem=120MW > # opt freq b3lyp/gen pseudo=read > > ch3i > > 0 1 > c > i   1 ic2 > h   1 hc3        2 hci3 > h   1 hc4        2 hci4         3 dih4 > h   1 hc5        2 hci5         4 dih5 > variables > ic2         2.099967 > hc3         1.070016 > hci3        109.473 > hc4         1.070016 > hci4        109.473 > dih4        120.011 > hc5         1.070000 > hci5        109.469 > dih5        119.995 > > c h 0 > 6-31G(d,p) > **** > i 0 > lanl2dz > **** > > i 0 > lanl2dz > {at least one blank line here!!!} > > Note that in your route (keyword) section there is "gen" instead of > the basis name, and an additional keyword stating that the input > stream contains a pseudopotential (ECP) section. Below the molecular > specification (after a blank line) is the basis section (the 0s after > the atoms are zeros, not oxygen, and they are always needed), then > after another blank line is what looks like a repeat for iodine but is > actually the pseudopotential section. Make sure there is at least one > blank line at the end of your input file. > > Hope this helps, > > Jamin > > > > On Wed, Oct 6, 2010 at 5:30 PM, Henry Martinez hmartine[-]gmail.com > wrote: >> >> Sent to CCL by: "Henry  Martinez" [hmartine!^!gmail.com] >> I am trying to calculate the ground state of CH3I using LANL2DZ as a basis set, but I wan to use the Electron core potential (ECP) for the Iodine. However, I have no idea how to do it. The input should have some extras, even I read Gaussian manual, I do not really see how this input should go. Can anybody help me with this? >> >> %chk=ch3i2.chk >> %nproc=2 >> %mem=120MW >> # opt freq b3lyp/LANL2DZ >> >> ch3i >> >> 0 1 >>  c >>  i   1 ic2 >>  h   1 hc3        2 hci3 >>  h   1 hc4        2 hci4         3 dih4 >>  h   1 hc5        2 hci5         4 dih5 >> variables >> ic2         2.099967 >> hc3         1.070016 >> hci3        109.473 >> hc4         1.070016 >> hci4        109.473 >> dih4        120.011 >> hc5         1.070000 >> hci5        109.469 >> dih5        119.995>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > --                   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 From owner-chemistry@ccl.net Fri Oct 8 19:23:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim . compchem.net" To: CCL Subject: CCL:G: error Message-Id: <-42930-101008175826-31453-siH81eFg5pAGZjp6ZWyjxA[#]server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016363b8b6c72247e0492221ae4 Date: Fri, 8 Oct 2010 22:57:57 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim * compchem.net] --0016363b8b6c72247e0492221ae4 Content-Type: text/plain; charset=ISO-8859-1 Dear Bilel I believe this error returns to number of optimization steps, you exceeded the maximum number of steps. Restarting the job may solve your problem, (read=guess geom=allcheck), also you may use opt=maxcycles=N). Sincerely; M. Ibrahim On Fri, Oct 8, 2010 at 11:56 AM, Bilel Mansouri bilelmansouri80(_)yahoo.fr < owner-chemistry]~[ccl.net> wrote: > HI MR > I have this error message > > Octapole moment (field-independent basis, Debye-Ang**2): > XXX= -0.5271 YYY= -36.6867 ZZZ= 0.0000 XYY= -21.7199 > XXY= -4.1991 XXZ= 0.0000 XZZ= -8.2585 YZZ= 3.6634 > YYZ= 0.0000 XYZ= 0.0000 > Hexadecapole moment (field-independent basis, Debye-Ang**3): > XXXX= -310.6039 YYYY= -290.6713 ZZZZ= -22.9866 XXXY= -34.9166 > XXXZ= 0.0000 YYYX= -11.8911 YYYZ= 0.0000 ZZZX= 0.0000 > ZZZY= 0.0000 XXYY= -60.9299 XXZZ= -58.5108 YYZZ= -56.4141 > XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.9061 > Atom 4 needs variable 2= 2.7887919608 but is 2.7835611930 > Input z-matrix variables are not compatible with final structure. > > LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL > DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING > OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED > BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW > THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT > BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES > THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS > PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH > BETWEEN RIPE AND UNRIPE FRUIT. > -- KEKULE, 1890 > Error termination request processed by link 9999. > Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Oct 08 21:47:26 > 2010. > > > what can I do > > I must fixe the distance > thak very very very much for your help > > bilel > > -- 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 --0016363b8b6c72247e0492221ae4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bilel
I believe this error returns to number of optimization steps,= you exceeded the maximum number of steps.
Restarting the job may solve = your problem, (read=3Dguess geom=3Dallcheck), also you may use opt=3Dmaxcyc= les=3DN).
Sincerely;
M. Ibrahim

On Fri, Oct 8, 2= 010 at 11:56 AM, Bilel Mansouri bilelmansouri80(_)yahoo.fr <owner-chemistry]~[ccl.net> wrote:
HI MR
I have this error message
=A0
Octapole moment (field-independent basis, Debye-Ang**2):
=A0 XXX=3D= =A0=A0=A0 -0.5271=A0 YYY=3D=A0=A0 -36.6867=A0 ZZZ=3D=A0=A0=A0=A0 0.0000=A0 = XYY=3D=A0=A0 -21.7199
=A0 XXY=3D=A0=A0=A0 -4.1991=A0 XXZ=3D=A0=A0=A0=A0 = 0.0000=A0 XZZ=3D=A0=A0=A0 -8.2585=A0 YZZ=3D=A0=A0=A0=A0 3.6634
=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 -310.6039 YYYY=3D=A0 -290.6713 ZZZZ=3D=A0=A0 -22.9866 XXXY=3D=A0=A0 = -34.9166
=A0XXXZ=3D=A0=A0=A0=A0 0.0000 YYYX=3D=A0=A0 -11.8911 YYYZ=3D=A0= =A0=A0=A0 0.0000 ZZZX=3D=A0=A0=A0=A0 0.0000
=A0ZZZY=3D=A0=A0=A0=A0 0.000= 0 XXYY=3D=A0=A0 -60.9299 XXZZ=3D=A0=A0 -58.5108 YYZZ=3D=A0=A0 -56.4141
=A0XXYZ=3D=A0=A0=A0=A0 0.0000 YYXZ=3D=A0=A0=A0=A0 0.0000 ZZXY=3D=A0=A0=A0 -2.9061
=A0Atom=A0=A0 4 nee= ds variable=A0=A0 2=3D=A0=A0 2.7887919608 but is=A0=A0=A0 2.7835611930
= =A0Input z-matrix variables are not compatible with final structure.

=A0LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL
=A0D= ISCOVER THE TRUTH;=A0 BUT LET US BEWARE OF PUBLISHING
=A0OUR DREAMS ABRO= AD BEFORE THEY HAVE BEEN SCRUTINIZED
=A0BY OUR VIGILANT INTELLECT ... LE= T US ALWAYS ALLOW
=A0THE FRUIT TO HANG UNTIL IT IS RIPE.=A0 UNRIPE FRUIT
=A0BRINGS EVEN TH= E GROWER BUT LITTLE PROFIT; IT DAMAGES
=A0THE HEALTH OF THOSE WHO CONSUM= E IT; IT ENDANGERS
=A0PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH<= br>=A0BETWEEN RIPE AND UNRIPE FRUIT.
=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 -- KEKULE, 1890
=A0Error termination requ= est processed by link 9999.
=A0Error termination via Lnk1e in C:\G03W\l9= 999.exe at Fri Oct 08 21:47:26 2010.
=A0
=A0
what can I do
=A0
I must fixe the distance
thak very very very much for your help
=A0
bilel




--
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =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=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Th= e University of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia = University,
=A0 =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 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim]~[c= ompchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: ww= w.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fax No.: +2086= 2342601
--0016363b8b6c72247e0492221ae4-- From owner-chemistry@ccl.net Fri Oct 8 19:58:00 2010 From: "Bilel Mansouri bilelmansouri80###yahoo.fr" To: CCL Subject: CCL:G: Tr : HI Message-Id: <-42931-101006101714-23071-p4e7ts1SMOJ0mQ/IclkCJw-x-server.ccl.net> X-Original-From: Bilel Mansouri Content-Type: multipart/mixed; boundary="0-898169149-1286374623=:15537" Date: Wed, 6 Oct 2010 14:17:03 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Bilel Mansouri [bilelmansouri80,yahoo.fr] --0-898169149-1286374623=:15537 Content-Type: multipart/alternative; boundary="0-1472286906-1286374623=:15537" --0-1472286906-1286374623=:15537 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =0A=0A=0A=0A----- Message transf=E9r=E9 ----=0ADe : Bilel Mansouri =0A=C0 : jamink-.-berkeley.edu=0AEnvoy=E9 le : Mer 6 octobr= e 2010, 16h 14min 41s=0AObjet=A0: HI=0A=0A=0AHI Mr Jamin Krinsky=0Adans ce = fichier attach=E9 je dois calcul=E9 l'=E9nergi de ce supermol=E9cule enfixa= nt la =0Adistance mais ce calcule termine toujours avec des erreurs comme= =0A=0A=A0No NMR shielding tensors so no spin-rotation constants.=0A=A0Leave= Link=A0 601 at Wed Oct 06 15:29:37 2010, MaxMem=3D=A0=A0=A0 6291456 cpu:= =A0=A0=A0=A0=A0=A0 0.0=0A=A0(Enter C:\G03W\l9999.exe)=0Aet:=0ASymbolic Z-ma= trix:=0A=A0End of file in GetChg.=0A=A0Error termination via Lnk1e in C:\G0= 3W\l101.exe at Sun Oct 03 18:13:23 2010.=0A=A0Job cpu time:=A0 0 days=A0 0 = hours=A0 0 minutes 32.0 seconds.=0A=A0File lengths (MBytes):=A0 RWF=3D=A0= =A0=A0=A0 11 Int=3D=A0=A0=A0=A0=A0 0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0= =A0=A0=A0 8 =0AScr=3D=A0=A0=A0=A0=A0 1=0Aou=0A=0A=A0Electronic spatial exte= nt (au):=A0 =3D=A0 1034.2270=0A=A0Charge=3D=A0=A0=A0=A0 0.0000 electr= ons=0A=A0Dipole moment (field-independent basis, Debye):=0A=A0=A0=A0 X=3D= =A0=A0=A0=A0 1.4842=A0=A0=A0 Y=3D=A0=A0=A0 -4.3778=A0=A0=A0 Z=3D=A0=A0=A0= =A0 0.0199=A0 Tot=3D=A0=A0=A0=A0 4.6226=0A=A0Quadrupole moment (field-indep= endent basis, Debye-Ang):=0A=A0=A0 XX=3D=A0=A0 -21.5147=A0=A0 YY=3D=A0=A0 -= 25.6258=A0=A0 ZZ=3D=A0=A0 -20.5547=0A=A0=A0 XY=3D=A0=A0=A0 -6.0183=A0=A0 XZ= =3D=A0=A0=A0=A0 0.3753=A0=A0 YZ=3D=A0=A0=A0=A0 4.1611=0A=A0Traceless Quadru= pole moment (field-independent basis, Debye-Ang):=0A=A0=A0 XX=3D=A0=A0=A0= =A0 1.0504=A0=A0 YY=3D=A0=A0=A0 -3.0608=A0=A0 ZZ=3D=A0=A0=A0=A0 2.0104=0A= =A0=A0 XY=3D=A0=A0=A0 -6.0183=A0=A0 XZ=3D=A0=A0=A0=A0 0.3753=A0=A0 YZ=3D=A0= =A0=A0=A0 4.1611=0A=A0Octapole moment (field-independent basis, Debye-Ang**= 2):=0A=A0 XXX=3D=A0=A0=A0 29.4662=A0 YYY=3D=A0=A0 -16.8406=A0 ZZZ=3D=A0=A0= =A0=A0 0.0680=A0 XYY=3D=A0=A0=A0 -0.1808=0A=A0 XXY=3D=A0=A0 -33.2162=A0 XXZ= =3D=A0=A0=A0=A0 1.5501=A0 XZZ=3D=A0=A0=A0 -0.9636=A0 YZZ=3D=A0=A0=A0 -3.042= 8=0A=A0 YYZ=3D=A0=A0=A0 -1.1979=A0 XYZ=3D=A0=A0=A0 -9.4695=0A=A0Hexadecapol= e moment (field-independent basis, Debye-Ang**3):=0A=A0XXXX=3D=A0 -587.5554= YYYY=3D=A0 -326.2043 ZZZZ=3D=A0=A0 -21.4158 XXXY=3D=A0=A0 -73.6689=0A=A0XX= XZ=3D=A0=A0=A0=A0 0.7854 YYYX=3D=A0=A0 -21.0108 YYYZ=3D=A0=A0=A0 10.9903 ZZ= ZX=3D=A0=A0=A0=A0 1.0711=0A=A0ZZZY=3D=A0=A0=A0=A0 1.7961 XXYY=3D=A0 -170.71= 71 XXZZ=3D=A0=A0 -94.6648 YYZZ=3D=A0=A0 -50.6791=0A=A0XXYZ=3D=A0=A0=A0 23.1= 570 YYXZ=3D=A0=A0=A0=A0 3.5434 ZZXY=3D=A0=A0=A0 -5.9187=0A=0A=A0CHILDREN YO= U ARE VERY LITTLE,=0A=A0AND YOUR BONES ARE VERY BRITTLE;=0A=A0IF YOU WOULD = GROW GREAT AND STATELY=0A=A0YOU MUST TRY TO WALK SEDATELY.=0A=A0YOU MUST ST= ILL BE BRIGHT AND QUIET,=0A=A0AND CONTENT WITH SIMPLE DIET;=0A=A0AND REMAIN= , THROUGH ALL BEWILD'RING=0A=A0INNOCENT AND HONEST CHILDREN.=0A=A0=A0=A0=A0= -- A CHILD'S GARDEN OF VERSE,=0A=A0=A0=A0=A0=A0=A0=A0 ROBERT LOUIS STEVENS= ON=0A=A0Error termination request processed by link 9999.=0A=A0Error termin= ation via Lnk1e in C:\G03W\l9999.exe at Sun Oct 03 14:11:28 2010.=0A=A0Job = cpu time:=A0 0 days=A0 4 hours 32 minutes 15.0 seconds.=0A=A0File lengths (= MBytes):=A0 RWF=3D=A0=A0=A0=A0 22 Int=3D=A0=A0=A0=A0=A0 0 D2E=3D=A0=A0=A0= =A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 8 =0AScr=3D=A0=A0=A0=A0=A0 1=0A=0Aplease can= you help me =0Athank you=0A=0A=0A --0-1472286906-1286374623=:15537 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

=0A

=0A
----- Message transf=E9r=E9 ----
De : Bilel Mansouri <bilelmansouri80-.-yahoo.fr>= ;
=C0 : jamink-.-berkeley.= edu
Envoy=E9 le : Mer 6 = octobre 2010, 16h 14min 41s
Objet&n= bsp;: HI

=0A
=0A
=0A
HI Mr J= amin Krinsky
=0A
dans ce fichier attach=E9 je dois calcul=E9 l'=E9= nergi de ce supermol=E9cule enfixant la distance mais ce calcule termine to= ujours avec des erreurs comme
=0A
 
=0A
 No NMR= shielding tensors so no spin-rotation constants.
 Leave Link = 601 at Wed Oct 06 15:29:37 2010, MaxMem=3D    6291456 cpu:&= nbsp;      0.0
 (Enter C:\G03W\l9999.exe)<= BR>et:
=0A
Symbolic Z-matrix:
 End of file in GetChg.
&= nbsp;Error termination via Lnk1e in C:\G03W\l101.exe at Sun Oct 03 18:13:23= 2010.
 Job cpu time:  0 days  0 hours  0 minutes 32= .0 seconds.
 File lengths (MBytes):  RWF=3D   &= nbsp; 11 Int=3D      0 D2E=3D   &nb= sp;  0 Chk=3D      8 Scr=3D   =    1
ou
=0A

 Electronic spatial extent (au):=   <R**2>=3D  1034.2270
 Charge=3D   =   0.0000 electrons
 Dipole moment (field-independent basis, De= bye):
    X=3D     1.4842  =   Y=3D    -4.3778    Z=3D  &nb= sp;  0.0199  Tot=3D     4.6226
 Quadr= upole moment (field-independent basis, Debye-Ang):
   XX=3D&nb= sp;  -21.5147   YY=3D   -25.6258   ZZ=3D=    -20.5547
   XY=3D    -6.0183 =   XZ=3D     0.3753   YZ=3D  &n= bsp;  4.1611
 Traceless Quadrupole moment (field-independent b= asis, Debye-Ang):
   XX=3D     1.0504 = ;  YY=3D    -3.0608   ZZ=3D   =   2.0104
   XY=3D    -6.0183   XZ=3D     0.3753   YZ=3D=      4.1611
 Octapole moment (field-independent= basis, Debye-Ang**2):
  XXX=3D    29.4662  YYY= =3D   -16.8406  ZZZ=3D     0.0680  = XYY=3D    -0.1808
  XXY=3D   -33.2162 = ; XXZ=3D     1.5501  XZZ=3D    -0.9= 636  YZZ=3D    -3.0428
  YYZ=3D  &nbs= p; -1.1979  XYZ=3D    -9.4695
 Hexadecapole mom= ent (field-independent basis, Debye-Ang**3):
 XXXX=3D  -587.55= 54 YYYY=3D  -326.2043 ZZZZ=3D   -21.4158 XXXY=3D  = -73.6689
 XXXZ=3D     0.7854 YYYX=3D &nbs= p; -21.0108 YYYZ=3D    10.9903 ZZZX=3D   &nbs= p; 1.0711
 ZZZY=3D     1.7961 XXYY=3D  -17= 0.7171 XXZZ=3D   -94.6648 YYZZ=3D   -50.6791
 XXYZ=3D    23.1570 YY= XZ=3D     3.5434 ZZXY=3D    -5.9187=0A

 CHILDREN YOU ARE VERY LITTLE,
 AND YOUR BONES AR= E VERY BRITTLE;
 IF YOU WOULD GROW GREAT AND STATELY
 YOU M= UST TRY TO WALK SEDATELY.
 YOU MUST STILL BE BRIGHT AND QUIET,
&= nbsp;AND CONTENT WITH SIMPLE DIET;
 AND REMAIN, THROUGH ALL BEWILD'= RING
 INNOCENT AND HONEST CHILDREN.
     -- = A CHILD'S GARDEN OF VERSE,
        RO= BERT LOUIS STEVENSON
 Error termination request processed by link 9= 999.
 Error termination via Lnk1e in C:\G03W\l9999.exe at Sun Oct 0= 3 14:11:28 2010.
 Job cpu time:  0 days  4 hours 32 minut= es 15.0 seconds.
 File lengths (MBytes):  RWF=3D  &n= bsp;  22 Int=3D      0 D2E=3D  &nbs= p;   0 Chk=3D      8 Scr=3D  &= nbsp;   1
=0A
 
=0A
please can you help me=
=0A
thank you


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