You may have a malformed input file.=C2=A0 Could you post it?

--
Billy Wayn= e McCann, Ph.D.

irc://irc.freenode.net:bwayne
"A rich = man will always desire what his wealth cannot acquire." ~ Faust (Goeth= e)

On Tue, Sep 23, 2014 at 9:44 PM, zhan fei zh= anfei:+:ihep.ac.cn <= owner-chemistr= y/a\ccl.net> wrote:

Sent to CCL by: "zhan=C2=A0 fei" [zhanfei*_*ihep.ac.cn]
Dear all,

I want to do a Guassian td opt of a Pt complex(input file is followed),in t= he output files it says:

Leave Link=C2=A0 107 at Sat Sep 20 17:12:14 2014, MaxMem=3D=C2=A0 =C2=A0335= 54432 cpu:=C2=A0 =C2=A0 =C2=A0 =C2=A01.0
=C2=A0(Enter D:\G09W\l101.exe)

=C2=A0Symbolic Z-matrix:
=C2=A0End of file in GetChg.
=C2=A0Error termination via Lnk1e in D:\G09W\l101.exe at Sat Sep 20 17:12:1= 4 2014.
=C2=A0Job cpu time:=C2=A0 0 days=C2=A0 1 hours 53 minutes 16.0 seconds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 247 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=A025 Scr= =3D=C2=A0 =C2=A0 =C2=A0 1

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--089e010d8dd63110b10503d0e956-- From owner-chemistry@ccl.net Wed Sep 24 17:58:00 2014 From: "Tom Albright talbright1234_-_gmail.com" To: CCL Subject: CCL: Metal-Carbene sigma type bond Message-Id: <-50529-140924154900-11625-JgQ3z0Koi+41aPndmjrwpw_+_server.ccl.net> X-Original-From: Tom Albright Content-Type: multipart/alternative; boundary=Apple-Mail-4--510766687 Date: Wed, 24 Sep 2014 14:48:50 -0500 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Tom Albright [talbright1234{}gmail.com] --Apple-Mail-4--510766687 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Sergio - There are many ways that have been used to describe = transition metal - carbene bonding. The bottom line is whether or not = one gets anymore physical insight to "real" molecules. You are not = correct in stating that Schrock-type complexes are more likely for = heavier transition metals. Foe example, there are many Pd or W complexes = which are the Fisher type, i.e. have carbene carbons that are = electrophilic in nature. I would prefer to view these two types as = opposites on a continuum where it is the energetic difference in the = metal d orbitals versus the carbene p AO forming the pi bond which makes = the difference. This is all spelled out fairly clearly (I think) in the = Albright, Burdett, Whangbo "Orbital Interactions in Chemistry" 2nd = Ed.book - complete with plots of the MOs. I am on vacation so I can't = give you the page numbers. On Sep 18, 2014, at 9:41 AM, Sergio Manzetti = sergio.manzetti%%outlook.com wrote: >=20 > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti-.-outlook.com] > Dear Fedor, thanks. I have looked further in the book, and it seems = there are two mechanisms at hand: one Fischer mechanism and one other = the Schrock mechanism. >=20 > The difference between the two, is that one considers the Metal = bonding d-electrons as a singlet, while the other as a triplet. The = singlet gives apparently a "regular" double bond by 4 electrons, pairing = with the carbons 2p2. While the other, has one electron in the dxy and = the other in the dxz, each of these unpaired electrons form a pair with = the unpaired electrons of equally considered carbene in its triplet = state. Eventually, it says that the latter (The Schrock mechanism) is = more for likely for the heavier transition metals, while the Fischer = more likely for light metals, such as Cr and V. >=20 > Your guess on the non-participating 6s2 was right. I take its because = the 6s really has a slightly lower energy than the 5d, at the end of the = day (aufbau). >=20 > Thanks for your tip. I May use software to check it out. >=20 > Sergio >=20 >> From: owner-chemistry .. ccl.net >> To: sergio.manzetti .. gmx.com >> Subject: CCL: Metal-Carbene sigma type bond >> Date: Thu, 18 Sep 2014 13:46:58 +0200 >>=20 >>=20 >> Sent to CCL by: Fedor Goumans [goumans^-^scm.com] >> Hi Sergio, >>=20 >> You may consider using any of the chemical bonding analysis tools out >> there to dig in to the bonding situation (aside from the >> phenomenological Dewar-Chatt-Duncanson model). Or if anything, just = look >> at the Mulliken population analysis. >> My guess is that for tantalum carbene complexes the 6s orbitals will = not >> be occupied at all. >>=20 >> I suggest the thorough paper by Frenking et al. (Chemical bonding in >> transition metal carbene complexes, J. Organomet. Chem. 690, p. >> 6178-6204 (2005)) as a starting point. Most of it is on Cr carbenes, = but >> you can exctend the analysis to group-5 transition metals as well >> ('early TMs'). >>=20 >> Best wishes, >> Fedor >>=20 >> On 9/18/2014 10:44 AM, Sergio Manzetti sergio.manzetti a outlook.com = wrote: >>> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti!=3D!outlook.com] >>> Dear all, I have a question regarding the formation of a sigma-type = bond between Tantalum and the carbene ion. The sigma type bond is = apparently a sp2 hybridized bond. Accounting for the configuration of = carbon, it donates its two 2px electrons which interact with one of the = tantalum 6s? The pi type bond is more clear, it is formed by an empty = 2py of the carbon interacting with one of the 5d electrons. However, if = the sigma type bond is formed by two 2px electrons, where does the = second 6s electron go? >>>=20 >>> Alternatively, this was wrong assumption. >>>=20 >>> Orginally, I was looking for the energy diagram of the sigma type = bond of the Ta=3DCH2, but could not find it. >>>=20 >>> Thanks> >>>=20 >>=20 >>=20 >> -- >> Dr. T. P. M. (Fedor) Goumans >> Business Developer >> Scientific Computing & Modelling NV (SCM) >> Vrije Universiteit, FEW, Theoretical Chemistry >> De Boelelaan 1083 >> 1081 HV Amsterdam, The Netherlands >> T +31 20 598 7625 >> F +31 20 598 7629 >> E-mail: goumans**scm.com >> http://www.scm.com> >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 With Best Regards Tom Albright --Apple-Mail-4--510766687 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Dear = Sergio - There are many ways that have been used to describe transition = metal - carbene bonding. The bottom line is whether or not one gets = anymore physical insight to "real" molecules. You are not correct in = stating that Schrock-type complexes are more likely for heavier = transition metals. Foe example, there are many Pd or W complexes which = are the Fisher type, i.e. have carbene carbons that are electrophilic in = nature. I would prefer to view these two types as opposites on a = continuum where it is the energetic difference in the metal d orbitals = versus the carbene p AO forming the pi bond which makes the difference. = This is all spelled out fairly clearly (I think) in the Albright, = Burdett, Whangbo "Orbital Interactions in Chemistry" 2nd Ed.book - = complete with plots of the MOs. I am on vacation so I can't give = you the page numbers.

On Sep 18, 2014, at 9:41 = AM, Sergio Manzetti sergio.manzetti%%outlook.com wrote:

Sent to CCL by: "Sergio Manzetti" [sergio.manzetti-.-outlook.co= m]
Dear Fedor, thanks. I have looked further in the book, and it = seems there are two mechanisms at hand: one Fischer mechanism and one = other the Schrock mechanism.

The difference between the two, is = that one considers the Metal bonding d-electrons as a singlet, = while the other as a triplet. The singlet gives apparently a "regular" = double bond by 4 electrons, pairing with the carbons 2p2. While the = other, has one electron in the dxy and the other in the dxz, each of = these unpaired electrons form a pair with the unpaired electrons of = equally considered carbene in its triplet state. Eventually, it says = that the latter (The Schrock mechanism) is more for likely for the = heavier transition metals, while the Fischer more likely for light = metals, such as Cr and V.

Your guess on the non-participating 6s2 = was right. I take its because the 6s really has a slightly lower energy = than the 5d, at the end of the day (aufbau).

Thanks for your tip. = I May use software to check it out.

Sergio

From: owner-chemistry .. ccl.net
To: sergio.manzetti .. gmx.com
Subject: CCL: Metal-Carbene sigma type = bond
Date: Thu, 18 Sep 2014 = 13:46:58 +0200

Sent to CCL by: = Fedor Goumans [goumans^-^scm.com]
Hi Sergio,

You may = consider using any of the chemical bonding analysis tools = out
there to dig in to the = bonding situation (aside from the
phenomenological Dewar-Chatt-Duncanson model). Or if = anything, just look
at the = Mulliken population analysis.
My= guess is that for tantalum carbene complexes the 6s orbitals will = not
be occupied at = all.

I suggest the = thorough paper by Frenking et al. (Chemical bonding = in
transition metal carbene = complexes, J. Organomet. Chem. 690, p.
6178-6204 (2005)) as a starting point. Most of it is on Cr = carbenes, but
you can exctend = the analysis to group-5 transition metals as = well
('early = TMs').

Best = wishes,
Fedor

On 9/18/2014 = 10:44 AM, Sergio Manzetti sergio.manzetti a outlook.com = wrote:
Sent to CCL by: "Sergio Manzetti" = [sergio.manzetti!=3D!outlook.com]
Dear all, I have a question = regarding the formation of a sigma-type bond between Tantalum and the = carbene ion. The sigma type bond is apparently a sp2 hybridized bond. = Accounting for the configuration of carbon, it donates its two 2px = electrons which interact with one of the tantalum 6s? The pi type bond = is more clear, it is formed by an empty 2py of the carbon interacting = with one of the 5d electrons. However, if the sigma type bond is formed = by two 2px electrons, where does the second 6s electron = go?

Alternatively, this was wrong = assumption.

Orginally, I was looking for the = energy diagram of the sigma type bond of the Ta=3DCH2, but could not = find it.

Thanks>

--

Dr. T. P. M. = (Fedor) Goumans

Business = Developer

Scientific Computing = & Modelling NV (SCM)

Vrije = Universiteit, FEW, Theoretical Chemistry

De Boelelaan 1083

1081 HV Amsterdam, The = Netherlands

T +31 20 598 = 7625

F +31 20 598 = 7629

E-mail: = goumans**scm.com

http://www.scm.com>

-=3D This is automatically added to each message by the mailing = script =3D-
To recover the email address of the author of the = message, please change
the strange characters on the top line to the = .:. sign. You can also
look up the X-Original-From: line in the mail = header.

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<= /div>

With = Best Regards

Tom Albright

= --Apple-Mail-4--510766687-- From owner-chemistry@ccl.net Wed Sep 24 20:42:01 2014 From: "Guenter Grethe ggrethe(-)att.net" To: CCL Subject: CCL: CINF scholarships - reminder Message-Id: <-50530-140924202329-28187-+soOQL+WlkHqDur064wvRA*_*server.ccl.net> X-Original-From: "Guenter Grethe" Date: Wed, 24 Sep 2014 20:23:27 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe:-:att.net] CINF Scholarship for Scientific Excellence Co-sponsored by InfoChem and Springer The international scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) co-sponsored by InfoChem (www.infochem.de) and Springer (www.springer.com) is designed to reward students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to three scholarships valued at $1,000 each will be awarded at the 249th ACS National Meeting in Denver, CO, March 22 26, 2015. Student applicants must be enrolled at a certified college or university; postdoctoral fellows are also invited to apply. They will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have the option to show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through MAPS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe---att.net, that you are applying for a scholarship. Submit your abstract at http://maps.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program in the session CINF Scholarship for Scientific Excellence. MAPS will be open for abstract submissions from August 25, 2014, to October 17, 2014. Additionally, please send me a 2,000-word abstract in electronic form by January 31,2015, describing the work to be presented. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the Sunday reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Guenter Grethe About InfoChem InfoChem GmbH based in Munich, Germany, is a market leader in structure and reaction handling and retrieval. Founded in 1989, InfoChem focuses on the production and marketing of new chemical information products, including structural and reaction databases, and the development of software tools required for these applications. The main software tools provided are the InfoChem Fast Search Engine (ICFSE), the InfoChem Chemistry Cartridge for Oracle (ICCARTRIDGE) and the widely used InfoChem reaction classification algorithm CLASSIFY. InfoChem distributes one of the largest structural and reaction files worldwide, currently containing 7 million organic compounds and facts and 4 million reactions covering the chemical literature published since 1974 (SPRESI). In addition, InfoChem provides tools for the automatic recognition and extraction of chemical entities and their conversion into chemical structures as well as the semantic enrichment of chemical science documents. Springer GmbH (Berlin) has held a majority interest in InfoChem since 1991. For more infromation go to www.infochem.de.