From owner-chemistry@ccl.net Wed Dec 12 05:40:00 2007 From: "Otello Maria Roscioni omr a soton.ac.uk" To: CCL Subject: CCL: Fractional coordinates Message-Id: <-35809-071211082236-4000-augKbjXCFJhTQ+v9Myo+Jw*o*server.ccl.net> X-Original-From: Otello Maria Roscioni Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 11 Dec 2007 12:45:52 +0000 MIME-Version: 1.0 Sent to CCL by: Otello Maria Roscioni [omr[a]soton.ac.uk] Hello Miguel, you can convert fractional coordinates to cartesian using the program ATOM. If you do not want to install it, there is a web interface that does the same job. It is here: http://millenia.cars.aps.anl.gov/cgi-bin/atoms/atoms.cgi In the "space group" field you have to give the space group number as reported in the International Tables. A list of the space group numbers can be found here: http://autodep.ebi.ac.uk/sgtable.html Good luck, Otello > > > My name is Miguel escobedo. I'm novice in this field and I am trying > to convert some fractional coordenates ( x ray coordinates) > to cartesian.coordinates . I want a free programan which could do it . > > > > Thanks in advance. > > > > > > Regards, > > Miguel > > > > > > ------------------------------------------------------------------------ > > Never miss a thing. Make Yahoo your homepage. > > From owner-chemistry@ccl.net Wed Dec 12 06:21:00 2007 From: "vijayan_rs{=}iicb.res.in" To: CCL Subject: CCL: Looking for simple conformation analysis tool Message-Id: <-35810-071212020915-26491-toXgN18mhGPQCBNiSUFPKA,,server.ccl.net> X-Original-From: vijayan_rs**iicb.res.in Content-Type: multipart/mixed; boundary="----=neXtPaRt_1197443978" Date: Wed, 12 Dec 2007 11:36:36 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: vijayan_rs_._iicb.res.in ------=neXtPaRt_1197443978 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi u can also try Open eyes softwares OMEGA, which also generates conformation for an given input molecule. It also supports many file formats. ------=neXtPaRt_1197443978 Content-Type: text/plain; virus checked ------=neXtPaRt_1197443978-- From owner-chemistry@ccl.net Wed Dec 12 08:43:01 2007 From: "Subramani K dr.subramanik(~)gmail.com" To: CCL Subject: CCL: average structure using gOpenMol Message-Id: <-35811-071212045012-9188-8qW4va+Oe/qbU1MzDUodJw^server.ccl.net> X-Original-From: "Subramani K" Date: Wed, 12 Dec 2007 04:50:09 -0500 Sent to CCL by: "Subramani K" [dr.subramanik*_*gmail.com] Hi all I would be thankful if someone here tell me how to calculate average structure using gOpenMol. I have about 10 derivatives of amino acid, all optimised. I want to optimise only a fragment (R) using average structure. How can I find the average structure using gOpenMol. A quick hint on loading the geometry and the steps involved later would be of great help. Regards Subramani From owner-chemistry@ccl.net Wed Dec 12 09:21:01 2007 From: "Christoph Etzlstorfer christoph.etzlstorfer . jku.at" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35812-071212052943-13471-i9RZM/+66KUIOqYenAwodQ###server.ccl.net> X-Original-From: Christoph Etzlstorfer Content-Type: multipart/alternative; boundary=Apple-Mail-6-101275495 Date: Wed, 12 Dec 2007 10:30:07 +0100 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Christoph Etzlstorfer [christoph.etzlstorfer|*|jku.at] --Apple-Mail-6-101275495 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed There is a story about that in Michael J.S. Dewars biography "A semiempirical life", American Chemical Society, 1992, p. 129. Best regards Christoph Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ chemistry.gatech.edu: > > Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu] > Dear CCLers; > I would appreciate it if anyone could tell me who used the term of > "ab initio > calculations" first. > Thank you very much for your kind attention. > > Best wishes, > > Tommy > > > -- > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon]*[chemistry.gatech.edu > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > #################################################### www.etzlstorfer.com *********************************************************** Dr. Christoph Etzlstorfer Phone: *43-732-2468-8750 Universitaet Linz Fax: *43-732-2468-8747 A-4040 Linz E-mail: christoph.etzlstorfer- -jku.at Austria http://www.orc.uni-linz.ac.at #################################################### --Apple-Mail-6-101275495 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 There is a story about that in Michael J.S. Dewars biography "A = semiempirical life", American Chemical Society, 1992, p. 129.

Best regards

Christoph


Am 11.12.2007 um = 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ = chemistry.gatech.edu:


Sent to = CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu]
Dear CCLers;
I would = appreciate it if anyone could tell me who used the term of "ab = initio
calculations" first.
Thank you very much for your kind = attention.

Best wishes,

Tommy


--
Tommy Ohyun Kwon, Ph.D
School = of Chemistry and Biochemistry
Georgia = Institute of Technology
Atlanta = Georgia, 30332
Email: = ohyun.kwon]*[chemistry.gatech.edu



-=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.

E-mail to subscribers: CHEMISTRY- -ccl.net or = use:

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Subscribe/Unsubscribe:=A0

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Search = Messages: http://www.ccl.net/htdig=A0 (login: ccl, Password: = search)

If your mail bounces from CCL with 5.7.1 error, = check:




=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0=A0www.etzlstorfer.com
Dr. Christoph Etzlstorfer=A0=A0 =A0 =A0=A0Phone:=A0=A0*43-732-2468-8750
Universitaet Linz=A0 =A0 =A0 =A0 =A0 =A0 =A0=A0Fax:=A0 =A0=A0*43-732-2468-8747
A-4040 Linz=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0=A0E-mail: christoph.etzlstorfer- -jku.at<= /a>

= --Apple-Mail-6-101275495-- From owner-chemistry@ccl.net Wed Dec 12 10:00:00 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas[]chem.elte.hu" To: CCL Subject: CCL: Looking for simple conformation analysis tool Message-Id: <-35813-071212095553-10682-IknmhraDRfwvbOmEBWl+qw|-|server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 12 Dec 2007 14:55:23 +0000 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas*chem.elte.hu] Hi Joe, Check out ChemAxon's Marvin (http://www.chemaxon.com/marvin). It has a conformer plugin, comes with GUI, command line tool and Java API. Most of ChemAxon's software, including Marvin, is free for academia. Best wishes, Ödön On Tue, 2007-12-11 at 13:05 -0500, Joseph M Leonard jleonard42 ++gmail.com wrote: > Folks, can anybody suggest an open-source conformational analysis > program that accepts a single structure, a small set of parameters and > generates a set of low-energy conformers. It would have to include > some kind of force field, although it doesn't have to be complex... > > Why do I want this? We'd like to demonstrate how to connect compute > codes to GUI codes, and need something to provide as an example, along > with the interface, pre- and post-processing code required. A > one-stop shop as it were. This struck me as a pretty good prototype > for much of the interface work people need to do. > > Thanks in advance! > > Joe Leonard > jleonard42#%#gmail.com > > -- > "That's a paradox. Could blow a hole in the space-time continuum the > size of... Well, actually the exact size of Belgium. That's a bit > undramatic, isn't it... Belgium?" > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Wed Dec 12 11:44:02 2007 From: "John McKelvey jmmckel=-=gmail.com" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35814-071212113703-28026-R6JHXCXeuJQIGKrTkF2gdg-,-server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_18392_15890498.1197477404436" Date: Wed, 12 Dec 2007 11:36:44 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel+/-gmail.com] ------=_Part_18392_15890498.1197477404436 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio" is a Latin term that means "very expensive." Cheers, John McKelvey On Dec 12, 2007 4:30 AM, Christoph Etzlstorfer christoph.etzlstorfer . jku.at wrote: > There is a story about that in Michael J.S. Dewars biography "A > semiempirical life", American Chemical Society, 1992, p. 129. > Best regards > > Christoph > > > Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ > chemistry.gatech.edu: > > > Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu] > Dear CCLers; > I would appreciate it if anyone could tell me who used the term of "ab > initio > calculations" first. > Thank you very much for your kind attention. > > Best wishes, > > Tommy > > > -- > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon]*[chemistry.gatech.edu> the strange characters on the top line to the ,+, sign. You can also> > E-mail to subscribers: CHEMISTRY,+,ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net or use> > > > #################################################### > www.etzlstorfer.com > *********************************************************** > Dr. Christoph Etzlstorfer Phone: *43-732-2468-8750 > Universitaet Linz Fax: *43-732-2468-8747 > A-4040 Linz E-mail: christoph.etzlstorfer,+,jku.at > Austria http://www.orc.uni-linz.ac.at > #################################################### > > > > > ------=_Part_18392_15890498.1197477404436 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 
Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio"
is a Latin term that means "very expensive."

Cheers,

John McKelvey


On Dec 12, 2007 4:30 AM, Christoph Etzlstorfer christoph.etzlstorfer . jku.at <owner-chemistry*o*ccl.net> wrote:
There is a story about that in Michael J.S. Dewars biography "A semiempirical life", American Chemical Society, 1992, p. 129.

Best regards

Christoph


Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ chemistry.gatech.edu:


Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu]
Dear CCLers;
I would appreciate it if anyone could tell me who used the term of "ab initio
calculations" first.
Thank you very much for your kind attention.

Best wishes,

Tommy


--
Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon]*[chemistry.gatech.edu



the strange characters on the top line to the ,+, sign. You can also

####################################################
                                 www.etzlstorfer.com
***********************************************************
Dr. Christoph Etzlstorfer       Phone:  *43-732-2468-8750
Universitaet Linz              Fax:    *43-732-2468-8747
A-4040 Linz               E-mail: christoph.etzlstorfer,+,jku.at
Austria                   http://www.orc.uni-linz.ac.at
####################################################


------=_Part_18392_15890498.1197477404436-- From owner-chemistry@ccl.net Wed Dec 12 13:33:00 2007 From: "Daniel Jana dfjana__gmail.com" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35815-071212133139-10202-JNfsBtS0GKXNRP8Fscb4Qg,server.ccl.net> X-Original-From: "Daniel Jana" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 12 Dec 2007 17:28:29 +0000 MIME-Version: 1.0 Sent to CCL by: "Daniel Jana" [dfjana%gmail.com] Hello! On 12/12/2007, John McKelvey jmmckel=-=gmail.com wrote: > Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio" > is a Latin term that means "very expensive." Maybe he does, but he doesn't know Latin for sure. In: http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full) you can check that "ab initio" means "from the beginning". This applies in science in the sense that (from the Ab initio webpage of wikipedia): "A calculation is said to be "ab initio" (or "from first principles") if it relies on basic and established laws of nature without additional assumptions or special models." Daniel From owner-chemistry@ccl.net Wed Dec 12 14:11:01 2007 From: "Agrafiotis, Dimitris K. PRDUS DAGRAFIO%x%prdus.jnj.com" To: CCL Subject: CCL: Looking for simple conformation analysis tool Message-Id: <-35816-071212080308-26796-Udbot1UbJ9GJBN9h/1Aj1g(a)server.ccl.net> X-Original-From: "Agrafiotis, Dimitris K. [PRDUS]" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C83CBA.C5E7F108" Date: Wed, 12 Dec 2007 07:30:26 -0500 MIME-Version: 1.0 Sent to CCL by: "Agrafiotis, Dimitris K. [PRDUS]" [DAGRAFIO-,-prdus.jnj.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C83CBA.C5E7F108 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable We are conisidering the idea of releasing our self-organizing = conformational sampling programs to the public in some form or another. = The programs take as input either SD or SMILES files, and have MMFF94(s) = minimization built-in, as an optional post-processing step. The = algorithms and their validation are presented in detail in the following = papers. These programs have successfully processed the entire J&J = library and are very robust. So, nothing concrete yet to address your = immediate problem, but we may have something to share in the near = future. =20 H. Xu, S. Izrailev, and D. K. Agrafiotis, "Conformational sampling by = self-organization", J. Chem. Info. Comput. Sci., 2003, 43, 1186-1191. =20 S. Izrailev, F. Zhu, and D. K. Agrafiotis, "A distance geometry = heuristic for expanding the range of geometries sampled during = conformational search", J. Comput. Chem., 2006, 27(16), 1962-1969. =20 F. Zhu, and D. K. Agrafiotis, "A self-organizing superposition (SOS) = algorithm for conformational sampling", J. Comput. Chem., 2007, 28, = 1234-1239. =20 D. K. Agrafiotis, A. Gibbs, F. Zhu, S. Izrailev, and E. Martin, = "Conformational sampling of bioactive molecules: a comparative study", = J. Chem. Info. Model., 2007, 47, 1067-1086. =20 D. K. Agrafiotis, D. Bandyopadhyay, G. Carta, A. J. S. Knox, and D. G. = Lloyd, "On the effects of permuted input on conformational sampling of = druglike molecules: an evaluation of stochastic proximity embedding = (SPE)", Chem. Biol. Drug Des., 2007, 70(2), 123-133. =20 D. Bandyopadhyay, and D. K. Agrafiotis, "A self-organizing algorithm for = molecular alignment and pharmacophore development", J. Comput. Chem., = 2007, in press. =20 =20 ____________________________________________________=20 Dimitris K. Agrafiotis, Ph.D.=20 Johnson & Johnson Pharmaceutical Research & Development, LLC=20 665 Stockton Drive, Exton, PA 19341, USA=20 Tel: (610) 458-6045=20 Fax: (610) 458-8249=20 E-mail: dagrafio!A!prdus.jnj.com=20 http://www.dimitris-agrafiotis.com = =20 -----Original Message----- > From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net] Sent: Tuesday, December 11, 2007 1:06 PM To: Agrafiotis, Dimitris K. [PRDUS] Subject: CCL: Looking for simple conformation analysis tool Folks, can anybody suggest an open-source conformational analysis = program that accepts a single structure, a small set of parameters and = generates a set of low-energy conformers. It would have to include some = kind of force field, although it doesn't have to be complex...=20 Why do I want this? We'd like to demonstrate how to connect compute = codes to GUI codes, and need something to provide as an example, along = with the interface, pre- and post-processing code required. A one-stop = shop as it were. This struck me as a pretty good prototype for much of = the interface work people need to do.=20 Thanks in advance! Joe Leonard jleonard42#%#gmail.com --=20 "That's a paradox. Could blow a hole in the space-time continuum the = size of... Well, actually the exact size of Belgium. That's a bit = undramatic, isn't it... Belgium?"=20 ------_=_NextPart_001_01C83CBA.C5E7F108 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
We = are=20 conisidering the idea of releasing our self-organizing conformational = sampling=20 programs to the public in some form or another. The programs take = as input=20 either SD or SMILES files, and have MMFF94(s) minimization built-in, as = an=20 optional post-processing step. The algorithms and their validation are = presented=20 in detail in the following papers. These programs have successfully = processed=20 the entire J&J library and are very robust. So, nothing concrete yet = to=20 address your immediate problem, but we may have something to share in = the near=20 future.
 
H. Xu, S. Izrailev, and D. K. = Agrafiotis,=20 "Conformational sampling by self-organization", J. Chem. Info. Comput. = Sci.,=20 2003, 43, 1186-1191.
 
S. Izrailev, F. Zhu, and D. K. = Agrafiotis, "A=20 distance geometry heuristic for expanding the range of geometries = sampled during=20 conformational search", J. Comput. Chem., 2006, 27(16), = 1962-1969.
 
F. Zhu, and D. K. Agrafiotis, "A = self-organizing=20 superposition (SOS) algorithm for conformational sampling", J. Comput. = Chem.,=20 2007, 28, 1234-1239.
 
D. K. Agrafiotis, A. Gibbs, F. Zhu, = S. Izrailev,=20 and E. Martin, "Conformational sampling of bioactive molecules: a = comparative=20 study", J. Chem. Info. Model., 2007, 47, 1067-1086.
 
D. K. Agrafiotis, D. Bandyopadhyay, = G. Carta, A.=20 J. S. Knox, and D. G. Lloyd, "On the effects of permuted input on = conformational=20 sampling of druglike molecules: an evaluation of stochastic proximity = embedding=20 (SPE)", Chem. Biol. Drug Des., 2007, 70(2), 123-133.
 
D. Bandyopadhyay, and D. K. = Agrafiotis, "A=20 self-organizing algorithm for molecular alignment and pharmacophore=20 development", J. Comput. Chem., 2007, in press.
 
 

____________________________________________________ =
Dimitris K. Agrafiotis, Ph.D.
Johnson & Johnson Pharmaceutical Research & = Development,=20 LLC
665 Stockton Drive, Exton, = PA 19341,=20 USA
Tel: (610) 458-6045 =
Fax: (610) 458-8249
E-mail: dagrafio!A!prdus.jnj.com
http://www.dimitris-agrafiotis.com

-----Original Message-----
From: = owner-chemistry!A!ccl.net=20 [mailto:owner-chemistry!A!ccl.net]
Sent: Tuesday, December 11, = 2007=20 1:06 PM
To: Agrafiotis, Dimitris K. = [PRDUS]
Subject: CCL:=20 Looking for simple conformation analysis = tool

Folks, can=20 anybody suggest an open-source conformational analysis program that = accepts a=20 single structure, a small set of parameters and generates a set of = low-energy=20 conformers.  It would have to include some kind of force field, = although=20 it doesn't have to be complex...

Why do I want this?  = We'd like=20 to demonstrate how to connect compute codes to GUI codes, and need = something=20 to provide as an example, along with the interface, pre- and = post-processing=20 code required.  A one-stop shop as it were.  This struck me = as a=20 pretty good prototype for much of the interface work people need to = do.=20

Thanks in advance!

Joe Leonard
jleonard42#%#gmail.com

-- =
"That's a=20 paradox.  Could blow a hole in the space-time continuum the size = of...=20  Well, actually the exact size of Belgium.  That's a bit = undramatic,=20 isn't it...  Belgium?"

------_=_NextPart_001_01C83CBA.C5E7F108-- From owner-chemistry@ccl.net Wed Dec 12 14:46:00 2007 From: "Bob Yu tocalert++gmail.com" To: CCL Subject: CCL: vapor pressure reference Message-Id: <-35817-071212004621-7117-7dxA4puO+Ixm15Y2TXMHTQ(~)server.ccl.net> X-Original-From: "Bob Yu" Content-Type: multipart/alternative; boundary="----=_Part_16446_13950981.1197434511845" Date: Tue, 11 Dec 2007 22:41:51 -0600 MIME-Version: 1.0 Sent to CCL by: "Bob Yu" [tocalert|a|gmail.com] ------=_Part_16446_13950981.1197434511845 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear all, This might a little bit off topic. But I still would give a try. I am looking for the vapor pressure of NaCl, KCl, etc at 298.15 K. It turned out to be very difficult, due to the fact most of the experiments were performed at high temperature. I was trying to use the two fitted Equs. provided by NIST to interpolate to 298 K, but failed (two sets gave totally different numbers). I am wondering any of you happen to know a good reference book/collection have numbers for this? Thanks a lot, Bob ------=_Part_16446_13950981.1197434511845 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear all,

This might a little bit off topic. But I still would give a try.

I am looking for the vapor pressure of NaCl, KCl, etc at 298.15 K. It turned out to be very difficult, due to the fact most of the experiments were performed at high temperature. I was trying to use the two fitted Equs. provided by NIST to interpolate to 298 K, but failed (two sets gave totally different numbers). I am wondering any of you happen to know a good reference book/collection have numbers for this?

Thanks a lot,

Bob
------=_Part_16446_13950981.1197434511845-- From owner-chemistry@ccl.net Wed Dec 12 15:21:00 2007 From: "Alfredo Mayall Simas simas**ufpe.br" To: CCL Subject: CCL: General Semiempirical method Message-Id: <-35818-071211143236-7444-Xw92UGia7mZ4AtJGa7vVuA(a)server.ccl.net> X-Original-From: "Alfredo Mayall Simas" Date: Tue, 11 Dec 2007 14:32:32 -0500 Sent to CCL by: "Alfredo Mayall Simas" [simas,+,ufpe.br] Dear Matthew, Please, also consider using RM1: http://www.rm1.sparkle.pro.br RM1 is a reparameterization of AM1 and generally yields superior results to both AM1 and PM3 - for organic and biomolecules. As is well known, PM3 nitrogen charges for amines are close to zero, whereas for nitro compounds they are too positive. This error is corrected in RM1. RM1 is widely available, being present in MOPAC 2007, Spartan'06 and Hyperchem 8. An extension to RM1 of the MST continuum model for neutral solutes in water, octanol, chloroform and carbon tetrachloride, and for ions in water has been recently published, with encouraging results. The MST/RM1 article can be found at http://dx.doi.org/10.1002/jcc.20814 RM1 can also be easily used in previous versions of MOPAC by passing its parameters via an external file as described in http://www.rm1.sparkle.pro.br/mopac.html Sincerely, Alfredo M. Simas ------------------------------------------- ----------------------------------------------------------------- Sent: Thursday, December 06, 2007 12:26 PM Subject: CCL: General semiempirical method Sent to CCL by: "Matthew Cooper" [mdcooper~~uvic.ca] Hello all, I am in the process of choosing a semiempirical method to use solely for the generation of point charges on a wide variety of small molecules. My goal is to use the most general and widely available semiempirical method and so would like to choose between AM1, PM3, MNDO or SAM1. I have done a relatively extensive literature survey on where each of these methods are strong and weak but I was hoping to get further evidence (it can be anecdotal if the information has not been published!) on where any of these methods fail to match experimental results especially badly, especially if the failure results in random rather than systematic errors. I am looking not for just large errors, but exceptionally large and unexpected errors. I know about the problems that PM3 has with delocalised nitrogens and the fact that MNDO is very bad at hydrogen bonding. I am really looking for unique and unusual failures that may make me question the use of any single method as a general charge generator. Thanks, Matthew From owner-chemistry@ccl.net Wed Dec 12 16:00:01 2007 From: "Rene Fournier renef+*+yorku.ca" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35819-071212115211-11995-soeyZvYaGV439UAMqSy5PQ###server.ccl.net> X-Original-From: Rene Fournier Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Wed, 12 Dec 2007 11:21:39 -0500 (EST) MIME-Version: 1.0 Sent to CCL by: Rene Fournier [renef\a/yorku.ca] David Craig and Robert Parr first used "ab initio" in quantum chemistry, see http://www.quantum-chemistry-history.com/Parr1.htm Near the middle of that page, Parr recounts: " Craig and I published this paper on "configuration interaction in benzene", where we took the pi-system and did essentially a complete configuration interaction calculation on it. That has some trivial historical interest in that it was there that the word, the term ab initio was introduced. Craig and Ross had computed everything from the start in London and I had personally computed everything from start in Pittsburgh. Then we compared our answers when we were finished- This involved computing of all the integrals as best as they could be done and selecting the configurations to mix for the ground and exited states because there were electronic states that were of experimental interest and we checked our answers one against each other when we were finished. And what the paper says is, that these calculations were done ab initio by Craig and Ross and by me, independently. And Mulliken later said that this was the introduction of the term ab initio into quantum chemistry. In the short review that you have, I talk about this and reproduce a picture of a letter from Craig to me where he uses the term ab initio in a different context. So ab initio was introduced in the quantum chemistry by Craig in a letter to me and I put it into the manuscript. That's where ab initio came from. " Funny thing is Parr later became a champion of Density Functional Theory and for many years (70's, 80's) DFT practitioners were often criticized for doing calculations that were not "ab initio". I think views have changed now; "first-principles" was introduced probably to say "mostly not empirical" but without the implications "ab initio" had acquired over the years. The term "ab initio calculation", as it's commonly used, very rarely refers to a calculation "devoid of empiricism", for example the choice of basis set parameters is almost always empirical, see discussion on http://www.ccl.net/chemistry/resources/messages/2001/11/28.002-dir/index.html Rene Fournier Office: 303 Petrie Chemistry Dpt, York University Phone: (416) 736 2100 Ext. 30687 4700 Keele Street, Toronto FAX: (416)-736-5936 Ontario, CANADA M3J 1P3 e-mail: renef+/-yorku.ca On Wed, 12 Dec 2007, Christoph Etzlstorfer christoph.etzlstorfer . jku.at wrote: > There is a story about that in Michael J.S. Dewars biography "A > semiempirical life", American Chemical Society, 1992, p. 129. > > Best regards > > Christoph > > > Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ > chemistry.gatech.edu: > > > > > Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu] > > Dear CCLers; > > I would appreciate it if anyone could tell me who used the term of > > "ab initio > > calculations" first. > > Thank you very much for your kind attention. > > > > Best wishes, > > > > Tommy > > > > > > -- > > Tommy Ohyun Kwon, Ph.D > > School of Chemistry and Biochemistry > > Georgia Institute of Technology > > Atlanta Georgia, 30332 > > Email: ohyun.kwon]*[chemistry.gatech.edu > > > > > > > > -= This is automatically added to each message by the mailing > > script =- > > To recover the email address of the author of the message, please > > change> Conferences: http://server.ccl.net/chemistry/announcements/ > > conferences/ > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > search)> > > > > #################################################### > www.etzlstorfer.com > *********************************************************** > Dr. Christoph Etzlstorfer Phone: *43-732-2468-8750 > Universitaet Linz Fax: *43-732-2468-8747 > A-4040 Linz E-mail: christoph.etzlstorfer,+,jku.at > Austria http://www.orc.uni-linz.ac.at > #################################################### > > > > > From owner-chemistry@ccl.net Wed Dec 12 16:31:01 2007 From: "Jimmy Stewart MrMOPAC]*[att.net" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35820-071212153320-27715-xGtLIQT6b/Yr9gJL8XCGEg##server.ccl.net> X-Original-From: Jimmy Stewart Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Wed, 12 Dec 2007 13:33:05 -0700 Mime-Version: 1.0 Sent to CCL by: Jimmy Stewart [MrMOPAC^^^att.net] > > >On 12/12/2007, John McKelvey jmmckel=-=gmail.com > wrote: > > Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio" > > is a Latin term that means "very expensive." > >Maybe he does, but he doesn't know Latin for sure. In: >http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full) > >you can check that "ab initio" means "from the beginning". This >applies in science in the sense that (from the Ab initio webpage of >wikipedia): "A calculation is said to be "ab initio" (or "from first >principles") if it relies on basic and established laws of nature >without additional assumptions or special models." > >Daniel You shouldn't trust the veracity of everything you read in Wikipedia. Ab-initio is not a nomen dubium, it does, ita vero, mean "from the beginning." So if I might address the question of the origin of "ab initio," de novo, Prof Allinger did not commit a lapsus linguae, rather he was speaking tongue in cheek, which, as one of the founding fathers of computational chemistry, he has a perfect right to do. With the passage of time, "ab initio" has without doubt come to mean "very expensive", and only a stickler would cavil at that by clinging to the sensu stricto meaning of "from the beginning." Jimmy ( # # ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: MrMOPAC#OpenMOPAC.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | http://openmopac.net/ | | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| | .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo.| | .-----------------------\ (----( )---------------------------------------. \_) ) / (_/ From owner-chemistry@ccl.net Wed Dec 12 17:06:00 2007 From: "Igor Filippov Contr igorf{}helix.nih.gov" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35821-071212150548-5550-kkED8Vpic2zePE35rY/hUw:-:server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 12 Dec 2007 14:31:30 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf\a/helix.nih.gov] On Wed, 2007-12-12 at 17:28 +0000, Daniel Jana dfjana__gmail.com wrote: > Sent to CCL by: "Daniel Jana" [dfjana%gmail.com] > Hello! > > On 12/12/2007, John McKelvey jmmckel=-=gmail.com > wrote: > > Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio" > > is a Latin term that means "very expensive." > > Maybe he does, but he doesn't know Latin for sure. It was so very obviously a joke. Cheers, Igor > In: > http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full) > > you can check that "ab initio" means "from the beginning". This > applies in science in the sense that (from the Ab initio webpage of > wikipedia): "A calculation is said to be "ab initio" (or "from first > principles") if it relies on basic and established laws of nature > without additional assumptions or special models." > > Daniel> From owner-chemistry@ccl.net Wed Dec 12 17:42:00 2007 From: "zhendong zhao zzhao,,olemiss.edu" To: CCL Subject: CCL:G: Use MOS from gaussian for gamess Message-Id: <-35822-071212134832-16889-LaJ3Ien0VqEj/dqtbKbz8g[a]server.ccl.net> X-Original-From: zhendong zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Wed, 12 Dec 2007 11:47:00 -0600 Mime-Version: 1.0 Sent to CCL by: zhendong zhao [zzhao#,#olemiss.edu] Dear CCLers, Does anyone know whether there exits such programs which can get MOS > from gaussian output file and convert it to gamess format? Currently I have a home-made fortran program written serveral years ago, which is written for g94 fchk format, I am not sure whether gaussian fchk format changes from version g94 to g98 or g03, is the fchk format of gaussian still consistent? Any suggestions are appreciated. zhendong Ole Miss From owner-chemistry@ccl.net Wed Dec 12 18:15:00 2007 From: "Ivanciuc, Ovidiu I. oiivanci,,utmb.edu" To: CCL Subject: CCL: BIOTECHNO 2008 - Chemoinformatics, Bioinformatics, Biocomputing - Bucharest, Romania Message-Id: <-35823-071212160950-31759-B9IqUzRrEs1IkdhyOR9K/A]_[server.ccl.net> X-Original-From: "Ivanciuc, Ovidiu I." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 12 Dec 2007 14:35:27 -0600 MIME-Version: 1.0 Sent to CCL by: "Ivanciuc, Ovidiu I." [oiivanci ~~ utmb.edu] BIOTECHNO 2008, The International Conference on Biocomputation, = Bioinformatics, and Biomedical Technologies http://www.iaria.org/conferences2008/BIOTECHNO08.html Call for Papers:=20 You are cordially invited to participate to the Chemoinformatics, = Bioinformatics, and Biocomputing sections of BIOTECHNO 2008, June 29 - July 5, 2008 - = Bucharest, Romania We may also organize Workshops, Tutorials and Panels for areas of interest from Chemoinformatics, Bioinformatics, and Biocomputing. Ovidiu Ivanciuc University of Texas Medical Branch E-mail: oiivanci[-]utmb.edu Submission deadline: February 5, 2008 Submissions will be peer-reviewed, published by IEEE CPS, posted in IEEE = Digital Library, and indexed with the=20 major indexes. Details on manuscript preparation: http://www.iaria.org/conferences2008/ManuscriptBIOTECHNO08.html Extended versions of selected papers will be invited for specialized = journals. BIOTECHNO Advisory Committee http://www.iaria.org/conferences2008/ComBIOTECHNO08.html Ovidiu Daescu, University of Texas - Dallas, USA Petre Dini, Cisco Systems, Inc.//Concordia University, USA/Canada Nicolae Tapus, University "Politehnica" of Bucharest // IEEE Romania = Chair, Romania BIOTECHNO 2008 Publicity Chairs Debojyoti Dutta, Cisco Systems, Inc., USA Andrea Pierleoni, University of Bologna, Italy BIOTECHNO 2008 Technical Program Committee Co-Chairs: Werner Sandmann, University of Bamberg, Germany Daniela Stan Raicu, DePaul University, USA Special Area Co-Chairs: Debojyoti Dutta, Cisco Systems, Inc., USA [Bio-Chemical Informatics] Rita Casadio, University of Bologna, Italy, [Biocomputing] Doina Caragea, Kansas State University, USA [Bio-ontologies] Ovidiu Ivanciuc, University of Texas Medical Branch, USA = [Chemoinformatics] Chemoinformatics ---------------- - computer-aided drug design - concepts, methods, and tools for drug discovery - virtual screening of chemical libraries - machine learning and artificial intelligence in molecular design - ADMET - absorption, distribution, metabolism, excretion, and toxicity - QSAR - quantitative structure-activity relationships - protein-ligand docking and scoring functions - chemical similarity and diversity - chemogenomics in drug discovery - QSPR - quantitative structure-property relationships - systems biology and metabolic networks - theoretical models in chemical reactivity - mathematical chemistry and chemical graphs - in silico environmental toxicology - computer-assisted chemical engineering - combinatorial chemistry - graph theory in chemistry - prediction of drug toxicity - property prediction - molecular mechanics and quantum chemical calculations - modeling and measurements of solid-liquid and vapor-liquid equilibria - blood-brain barrier penetration - comparison of the similarity/diversity of chemo-data libraries - chemoinformatics applications Bioinformatics -------------- - Bioinformatics modeling - Bioinformatics databases - Genomics - Biostatistics - Structural and functional genomics - Molecular sequence and structure databases - Molecular interactions and structure predictions - RNA and DNA structure and sequencing - Gene regulation and expression databases - Gene identification and pattern discovery - Gene expression analysis - Modeling and simulation of biomarkers - Sequence analysis Biocomputing ------------ - Computational biology - Bioengineering - Biomedical image computing and informatics - Biomedical automation and control - Image-based diagnosis and therapy - Modeling and simulation of systems biology - Applications of large-scale bio-systems Bio-ontologies -------------- - Software environments for biocomputation, bioinformatics, and = biomedical applications - Medical informatics - Epidemic models - Biological data mining - Biomedical knowledge discovery - Pattern classification and recognition - Mathematical biology - Graph theory and bioinformatics - Stochastic modeling - Biological databases and information retrieval - Processing mutation information - Archiving of mutation specific information Biomechanical devices ---------------- - Biomaterials - Biomedical Instrumentation - Biomedical metrology and certification - Biomedical sensors - Biomedical monitoring devices - Biological data integration - Image processing in medicine and biological sciences - Biological data visualization - Biometric screening techniques - Biorobotics - Biomedical devices with embedded computers - Biocomputing and Biochips - Synthetic Biological Systems From owner-chemistry@ccl.net Wed Dec 12 18:51:01 2007 From: "Paul.M.Mathias+/-fluor.com" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35824-071212162346-9437-hrJfS4OT0wkWD5OexxznUA#%#server.ccl.net> X-Original-From: Paul.M.Mathias(_)fluor.com Content-Type: multipart/alternative; boundary="=_alternative 00728F26882573AF_=" Date: Wed, 12 Dec 2007 12:50:32 -0800 MIME-Version: 1.0 Sent to CCL by: Paul.M.Mathias]^[fluor.com This is a multipart message in MIME format. --=_alternative 00728F26882573AF_= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" John McKelvey and Lou Allinger have the appropriate de facto meaning. And, it becomes exorbitant if you pronounce it "ab initzio." Paul "Daniel Jana dfjana__gmail.com" Sent by: owner-chemistry:-:ccl.net 12/12/2007 09:28 AM Please respond to "CCL Subscribers" To "Mathias, Paul M. " cc Subject CCL: origin of ab initio Sent to CCL by: "Daniel Jana" [dfjana%gmail.com] Hello! On 12/12/2007, John McKelvey jmmckel=-=gmail.com wrote: > Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio" > is a Latin term that means "very expensive." Maybe he does, but he doesn't know Latin for sure. In: http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full) you can check that "ab initio" means "from the beginning". This applies in science in the sense that (from the Ab initio webpage of wikipedia): "A calculation is said to be "ab initio" (or "from first principles") if it relies on basic and established laws of nature without additional assumptions or special models." Danielhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------------------------------------------------------------ The information transmitted is intended only for the person or entity to which it is addressed and may contain proprietary, business-confidential and/or privileged material. If you are not the intended recipient of this message you are hereby notified that any use, review, retransmission, dissemination, distribution, reproduction or any action taken in reliance upon this message is prohibited. If you received this in error, please contact the sender and delete the material from any computer. Any views expressed in this message are those of the individual sender and may not necessarily reflect the views of the company. ------------------------------------------------------------ --=_alternative 00728F26882573AF_= Content-Transfer-Encoding: 7bit Content-Type: text/html; charset="us-ascii"
John McKelvey and Lou Allinger have the appropriate de facto meaning.

And, it becomes exorbitant if you pronounce it "ab initzio."

Paul




"Daniel Jana dfjana__gmail.com" <owner-chemistry:-:ccl.net>
Sent by:  owner-chemistry:-:ccl.net
12/12/2007 09:28 AM
Please respond to "CCL Subscribers"
To
"Mathias, Paul M. " <paul.m.mathias:-:fluor.com>
cc
Subject
CCL: origin of ab initio






Sent to CCL by: "Daniel Jana" [dfjana%gmail.com]
Hello!

On 12/12/2007, John McKelvey jmmckel=-=gmail.com
<owner-chemistry.:.ccl.net> wrote:
> Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio"
> is a Latin term that means "very expensive."

Maybe he does, but he doesn't know Latin for sure. In:
http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full)

you can check that "ab initio" means "from the beginning". This
applies in science in the sense that (from the Ab initio webpage of
wikipedia): "A calculation is said to be "ab initio" (or "from first
principles") if it relies on basic and established laws of nature
without additional assumptions or special models."

Daniel


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--=_alternative 00728F26882573AF_=-- From owner-chemistry@ccl.net Wed Dec 12 19:26:00 2007 From: "richard apodaca rich_apodaca|a|yahoo.com" To: CCL Subject: CCL: Looking for simple conformation analysis tool Message-Id: <-35825-071212132113-9184-0O1aswGTABT4NzJmNpMu6A__server.ccl.net> X-Original-From: richard apodaca Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 12 Dec 2007 09:20:56 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: richard apodaca [rich_apodaca^_^yahoo.com] Hello Joseph, I'm not sure if this is what you're looking for, but there is an Apache-licensed package called "smi23d" that will take a SMILES string and return a single set of reasonable 3D coordinates in SDF format. I've written a short tutorial on its use here: http://depth-first.com/articles/2007/12/12/simple-3d-conformer-generation-with-smi23d smi23d might be a good start for demonstrating the connection of GUIs with computational code. There's also something called "Frog" that was to be released under the GPL, but I haven't seen the code yet: http://baoilleach.blogspot.com/2007/10/ann-frog-donates-code-to-openbabel-for.html Cheers, Rich --- "Joseph M Leonard jleonard42++gmail.com" wrote: > Folks, can anybody suggest an open-source > conformational analysis program > that accepts a single structure, a small set of > parameters and generates a > set of low-energy conformers. It would have to > include some kind of force > field, although it doesn't have to be complex... > > Why do I want this? We'd like to demonstrate how to > connect compute codes > to GUI codes, and need something to provide as an > example, along with the > interface, pre- and post-processing code required. > A one-stop shop as it > were. This struck me as a pretty good prototype for > much of the interface > work people need to do. > > Thanks in advance! > > Joe Leonard > jleonard42#%#gmail.com > > -- > "That's a paradox. Could blow a hole in the > space-time continuum the size > of... Well, actually the exact size of Belgium. > That's a bit undramatic, > isn't it... Belgium?" > ___________________________________ Richard L. Apodaca http://depth-first.com Blog http://metamolecular.com Company From owner-chemistry@ccl.net Wed Dec 12 20:01:00 2007 From: "John McKelvey jmmckel_._gmail.com" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35826-071212143126-12142-qamIBRMC0L+rcbU7AWWFrQ[-]server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_19123_9274491.1197487505768" Date: Wed, 12 Dec 2007 14:25:05 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel-x-gmail.com] ------=_Part_19123_9274491.1197487505768 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I don't know how to answer you response except that what I wrote is an accurate representation of a highly reputed Molecular Mechanic expert's sense of humor. Double Cheers, John On Dec 12, 2007 12:28 PM, Daniel Jana dfjana__gmail.com < owner-chemistry[-]ccl.net> wrote: > > Sent to CCL by: "Daniel Jana" [dfjana%gmail.com] > Hello! > > On 12/12/2007, John McKelvey jmmckel=-=gmail.com > wrote: > > Actually, Lou Allinger of Molecular Mechanics fame claims that "ab > initio" > > is a Latin term that means "very expensive." > > Maybe he does, but he doesn't know Latin for sure. In: > http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full) > > you can check that "ab initio" means "from the beginning". This > applies in science in the sense that (from the Ab initio webpage of > wikipedia): "A calculation is said to be "ab initio" (or "from first > principles") if it relies on basic and established laws of nature > without additional assumptions or special models." > > Daniel> > > ------=_Part_19123_9274491.1197487505768 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I don't know how to answer you response except that what I wrote is an accurate representation of a highly reputed Molecular Mechanic expert's sense of humor.

Double Cheers,

John



On Dec 12, 2007 12:28 PM, Daniel Jana dfjana__gmail.com <owner-chemistry[-]ccl.net> wrote:

Sent to CCL by: "Daniel Jana" [dfjana%gmail.com]
Hello!

On 12/12/2007, John McKelvey jmmckel=-=gmail.com
<owner-chemistry.:.ccl.net> wrote:
> Actually, Lou Allinger of Molecular Mechanics fame claims that "ab initio"
> is a Latin term that means "very expensive."

Maybe he does, but he doesn't know Latin for sure. In:
http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full)

you can check that "ab initio" means "from the beginning". This
applies in science in the sense that (from the Ab initio webpage of
wikipedia): "A calculation is said to be "ab initio" (or "from first
principles") if it relies on basic and established laws of nature
without additional assumptions or special models."

Daniel



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------=_Part_19123_9274491.1197487505768-- From owner-chemistry@ccl.net Wed Dec 12 20:38:01 2007 From: "Miguel Gonzalez miguel.gonzalez^^ub.edu" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35827-071212133426-10946-1g1LdBlo7hTT2MPtSdR8rA*server.ccl.net> X-Original-From: Miguel Gonzalez Content-type: multipart/alternative; boundary="----=_NextPart_000_025B_01C83CF1.9B3473B0" Date: Wed, 12 Dec 2007 19:02:56 +0100 MIME-version: 1.0 Sent to CCL by: Miguel Gonzalez [miguel.gonzalez(!)ub.edu] This is a multi-part message in MIME format. ------=_NextPart_000_025B_01C83CF1.9B3473B0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable "Ab initio" is a Latin term. From what I know this means "from the = beginning" (solving from first principles, i.e., without approximations = (strongly differening from empirical or semiempirical approaches)). Best wishes, M. Gonzalez ----- Original Message -----=20 From: John McKelvey jmmckel=3D-=3Dgmail.com=20 To: Gonzalez, Miguel =20 Sent: Wednesday, December 12, 2007 5:36 PM Subject: CCL: origin of ab initio Actually, Lou Allinger of Molecular Mechanics fame claims that "ab = initio"is a Latin term that means "very expensive."Cheers,John McKelvey On Dec 12, 2007 4:30 AM, Christoph Etzlstorfer christoph.etzlstorfer . = jku.at wrote: There is a story about that in Michael J.S. Dewars biography "A = semiempirical life", American Chemical Society, 1992, p. 129. Best regards Christoph Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ = chemistry.gatech.edu: Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . = chemistry.gatech.edu] Dear CCLers; I would appreciate it if anyone could tell me who used the term of = "ab initio calculations" first. Thank you very much for your kind attention. Best wishes, Tommy -- Tommy Ohyun Kwon, Ph.D School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia, 30332 Email: ohyun.kwon]*[chemistry.gatech.edu the strange characters on the top line to the ,+, sign. You can = also E-mail to subscribers: CHEMISTRY,+,ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net or use =20 Subscribe/Unsubscribe:=20=20 Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)=20=20 #################################################### www.etzlstorfer.com=20 *********************************************************** Dr. Christoph Etzlstorfer Phone: *43-732-2468-8750=20 Universitaet Linz Fax: *43-732-2468-8747 A-4040 Linz E-mail: christoph.etzlstorfer,+,jku.at Austria http://www.orc.uni-linz.ac.at #################################################### ------=_NextPart_000_025B_01C83CF1.9B3473B0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
 
"Ab initio" is a Latin term. From what = I=20 know this means "from the beginning" (solving from first=20 principles, i.e., without approximations (strongly differening = > from empirical or semiempirical approaches)).
 
Best wishes,
 
M. Gonzalez
 
 
 
 
----- Original Message -----
From:=20 John=20 McKelvey jmmckel=3D-=3Dgmail.com
Sent: Wednesday, December 12, = 2007 5:36=20 PM
Subject: CCL: origin of ab = initio

Actually, Lou Allinger of Molecular Mechanics fame =
claims that "ab initio"
is a Latin term that means "very =
expensive."

Cheers,

John McKelvey


On Dec 12, 2007 4:30 AM, Christoph = Etzlstorfer=20 christoph.etzlstorfer . jku.at <owner-chemistry]![ccl.net&g= t;=20 wrote:
There is a story about that in Michael J.S. Dewars biography "A = semiempirical life", American Chemical Society, 1992, p. 129.

Best regards

Christoph


Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ chemistry.gatech.edu:


Sent to CCL by: Tommy Ohyun Kwon = [ohyun.kwon . chemistry.gatech.edu]
Dear CCLers;
I would appreciate it if anyone could = tell me who=20 used the term of "ab initio
calculations" first.
Thank you very much for your kind=20 attention.

Best wishes,

Tommy


--
Tommy Ohyun Kwon, Ph.D
School of Chemistry and = Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon]*[chemistry.gatech.edu



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------=_NextPart_000_025B_01C83CF1.9B3473B0-- From owner-chemistry@ccl.net Wed Dec 12 21:10:00 2007 From: "John McKelvey jmmckel * gmail.com" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35828-071212175547-13198-SD6n+YI/WZ0C5ccRzXd83A~~server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_20267_12001929.1197500134167" Date: Wed, 12 Dec 2007 17:55:34 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel . gmail.com] ------=_Part_20267_12001929.1197500134167 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Thank you Rene!! Right on target!! John McKelvey On Dec 12, 2007 11:21 AM, Rene Fournier renef+*+yorku.ca < owner-chemistry_-_ccl.net> wrote: > > Sent to CCL by: Rene Fournier [renef\a/yorku.ca] > David Craig and Robert Parr first used "ab initio" in quantum chemistry, > see > http://www.quantum-chemistry-history.com/Parr1.htm > Near the middle of that page, Parr recounts: > > " Craig and I published this paper on "configuration interaction in > benzene", where we took the pi-system and did essentially a complete > configuration interaction calculation on it. > > That has some trivial historical interest in that it was there that the > word, the term ab initio was introduced. Craig and Ross had computed > everything from the start in London and I had personally computed > everything from start in Pittsburgh. Then we compared our answers when we > were finished- This involved computing of all the integrals as best as > they could be done and selecting the configurations to mix for the ground > and exited states because there were electronic states that were of > experimental interest and we checked our answers one against each other > when we were finished. And what the paper says is, that these calculations > were done ab initio by Craig and Ross and by me, independently. And > Mulliken later said that this was the introduction of the term ab initio > into quantum chemistry. In the short review that you have, I talk about > this and reproduce a picture of a letter from Craig to me where he uses > the term ab initio in a different context. So ab initio was introduced in > the quantum chemistry by Craig in a letter to me and I put it into the > manuscript. That's where ab initio came from. " > > > Funny thing is Parr later became a champion of Density Functional Theory > and for many years (70's, 80's) DFT practitioners were often criticized > for doing calculations that were not "ab initio". I think views have > changed now; "first-principles" was introduced probably to say "mostly > not empirical" but without the implications "ab initio" had acquired over > the years. The term "ab initio calculation", as it's commonly used, > very rarely refers to a calculation "devoid of empiricism", for example > the choice of basis set parameters is almost always empirical, > see discussion on > > http://www.ccl.net/chemistry/resources/messages/2001/11/28.002-dir/index.html > > Rene Fournier Office: 303 Petrie > Chemistry Dpt, York University Phone: (416) 736 2100 Ext. 30687 > 4700 Keele Street, Toronto FAX: (416)-736-5936 > Ontario, CANADA M3J 1P3 e-mail: renef*_*yorku.ca > > > On Wed, 12 Dec 2007, Christoph Etzlstorfer christoph.etzlstorfer . jku.atwrote: > > > There is a story about that in Michael J.S. Dewars biography "A > > semiempirical life", American Chemical Society, 1992, p. 129. > > > > Best regards > > > > Christoph > > > > > > Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ > > chemistry.gatech.edu: > > > > > > > > Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu] > > > Dear CCLers; > > > I would appreciate it if anyone could tell me who used the term of > > > "ab initio > > > calculations" first. > > > Thank you very much for your kind attention. > > > > > > Best wishes, > > > > > > Tommy > > > > > > > > > -- > > > Tommy Ohyun Kwon, Ph.D > > > School of Chemistry and Biochemistry > > > Georgia Institute of Technology > > > Atlanta Georgia, 30332 > > > Email: ohyun.kwon]*[chemistry.gatech.edu > > > > > > > > > > > > -= This is automatically added to each message by the mailing > > > script =- > > > To recover the email address of the author of the message, please > > > change> Conferences: http://server.ccl.net/chemistry/announcements/ > > > conferences/ > > > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > > search)> > > > > > > > #################################################### > > www.etzlstorfer.com > > *********************************************************** > > Dr. Christoph Etzlstorfer Phone: *43-732-2468-8750 > > Universitaet Linz Fax: *43-732-2468-8747 > > A-4040 Linz E-mail: christoph.etzlstorfer,+,jku.at > > Austria http://www.orc.uni-linz.ac.at > > ####################################################> > > ------=_Part_20267_12001929.1197500134167 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Thank you Rene!!  Right on target!!

John McKelvey

On Dec 12, 2007 11:21 AM, Rene Fournier renef+*+yorku.ca <owner-chemistry_-_ccl.net> wrote:

Sent to CCL by: Rene Fournier [renef\a/yorku.ca]
David Craig and Robert Parr first used "ab initio" in quantum chemistry,
see
http://www.quantum-chemistry-history.com/Parr1.htm
Near the middle of that page, Parr recounts:

" Craig and I published this paper on "configuration interaction in
benzene", where we took the pi-system and did essentially a complete
configuration interaction calculation on it.

That has some trivial historical interest in that it was there that the
word, the term ab initio was introduced. Craig and Ross had computed
everything from the start in London and I had personally computed
everything from start in Pittsburgh. Then we compared our answers when we
were finished- This involved computing of all the integrals as best as
they could be done and selecting the configurations to mix for the ground
and exited states because there were electronic states that were of
experimental interest and we checked our answers one against each other
when we were finished. And what the paper says is, that these calculations
were done ab initio by Craig and Ross and by me, independently. And
Mulliken later said that this was the introduction of the term ab initio
into quantum chemistry. In the short review that you have, I talk about
this and reproduce a picture of a letter from Craig to me where he uses
the term ab initio in a different context. So ab initio was introduced in
the quantum chemistry by Craig in a letter to me and I put it into the
manuscript. That's where ab initio came from.  "


Funny thing is Parr later became a champion of Density Functional Theory
and for many years (70's, 80's) DFT practitioners were often criticized
for doing calculations that were not "ab initio".  I think views have
changed now;  "first-principles" was introduced probably to say "mostly
not empirical" but without the implications "ab initio" had acquired over
the years.  The term "ab initio calculation", as it's commonly used,
very rarely refers to a calculation "devoid of empiricism", for example
the choice of basis set parameters is almost always empirical,
see discussion on
http://www.ccl.net/chemistry/resources/messages/2001/11/28.002-dir/index.html

 Rene Fournier                   Office:  303 Petrie
 Chemistry Dpt, York University  Phone: (416) 736 2100 Ext. 30687
 4700 Keele Street,  Toronto     FAX:   (416)-736-5936
 Ontario, CANADA   M3J 1P3       e-mail: renef*_* yorku.ca


On Wed, 12 Dec 2007, Christoph Etzlstorfer christoph.etzlstorfer . jku.at wrote:

> There is a story about that in Michael J.S. Dewars biography "A
> semiempirical life", American Chemical Society, 1992, p. 129.
>
> Best regards
>
> Christoph
>
>
> Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _
> chemistry.gatech.edu:
>
> >
> > Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu]
> > Dear CCLers;
> > I would appreciate it if anyone could tell me who used the term of
> > "ab initio
> > calculations" first.
> > Thank you very much for your kind attention.
> >
> > Best wishes,
> >
> > Tommy
> >
> >
> > --
> > Tommy Ohyun Kwon, Ph.D
> > School of Chemistry and Biochemistry
> > Georgia Institute of Technology
> > Atlanta Georgia, 30332
> > Email: ohyun.kwon]*[chemistry.gatech.edu
> >
> >
> >
> > -= This is automatically added to each message by the mailing
> > script =-
> > To recover the email address of the author of the message, please
> > change> Conferences: http://server.ccl.net/chemistry/announcements/
> > conferences/
> >
> > Search Messages: http://www.ccl.net/htdig  (login: ccl, Password:
> > search)>
> >
>
> ####################################################
>                                   www.etzlstorfer.com
> ***********************************************************
> Dr. Christoph Etzlstorfer       Phone:  *43-732-2468-8750
> Universitaet Linz              Fax:    *43-732-2468-8747
> A-4040 Linz               E-mail: christoph.etzlstorfer,+,jku.at
> Austria                   http://www.orc.uni-linz.ac.at
> ####################################################
>
>
>
>
>



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------=_Part_20267_12001929.1197500134167-- From owner-chemistry@ccl.net Wed Dec 12 21:47:01 2007 From: "Steve Williams willsd{=}appstate.edu" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35829-071212183001-8430-ewLo7Rm734N7K6f3yEZRcA[*]server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 12 Dec 2007 17:49:32 -0500 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd###appstate.edu] Jimmy Stewart MrMOPAC]*[att.net wrote: > > Sent to CCL by: Jimmy Stewart [MrMOPAC^^^att.net] > >> >> >> On 12/12/2007, John McKelvey jmmckel=-=gmail.com >> wrote: >> > Actually, Lou Allinger of Molecular Mechanics fame claims that "ab >> initio" >> > is a Latin term that means "very expensive." >> >> Maybe he does, but he doesn't know Latin for sure. In: >> http://en.wikipedia.org/wiki/List_of_Latin_phrases_(full) >> >> you can check that "ab initio" means "from the beginning". This >> applies in science in the sense that (from the Ab initio webpage of >> wikipedia): "A calculation is said to be "ab initio" (or "from first >> principles") if it relies on basic and established laws of nature >> without additional assumptions or special models." >> >> Daniel > > > You shouldn't trust the veracity of everything you read in Wikipedia. > Ab-initio is not a nomen dubium, it does, ita vero, mean "from the > beginning." So if I might address the question of the origin of "ab > initio," de novo, Prof Allinger did not commit a lapsus linguae, > rather he was speaking tongue in cheek, which, as one of the founding > fathers of computational chemistry, he has a perfect right to do. > With the passage of time, "ab initio" has without doubt come to mean > "very expensive", and only a stickler would cavil at that by clinging > to the sensu stricto meaning of "from the beginning." > > Jimmy OK Jimmy... you win! I have not laughed this hard in a week or so! Steve Williams > > > > > ( * * ) > .-----------------oOOo----(_)----oOOo--------------------------------------. > > | James J. P. Stewart > | | > | Stewart Computational Chemistry | E-mail: > MrMOPAC*OpenMOPAC.net | > | 15210 Paddington Circle | 39/03/15 N, 104/49/29 > W | > | Colorado Springs CO 80921-2512 | > http://openmopac.net/ | > | USA | SKYPE: Jimmy.Stewart2 GMT 1500 > - 0200| > | .ooo0 | Phone: USA +(719) > 488-9416 | > | ( ) > Oooo.| | > .-----------------------\ (----( > )---------------------------------------. > \_) ) / > (_/http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > From owner-chemistry@ccl.net Wed Dec 12 22:20:00 2007 From: "Kirk Peterson kipeters-*-wsu.edu" To: CCL Subject: CCL: origin of ab initio Message-Id: <-35830-071212193945-24878-DTtrD+KcA25SOtUczIMz/w~~server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 12 Dec 2007 15:59:30 -0800 Mime-Version: 1.0 (Apple Message framework v915) Sent to CCL by: Kirk Peterson [kipeters-$-wsu.edu] As a sidebar to this discussion, I have to strongly disagree that basis set parameters, exponents or contraction coefficients, use empirical data in their construction. All commonly used basis sets, even the Pople-style sets, are generated by optimizing exponents and contraction coefficients to minimize (ab initio) energies of atoms and sometimes molecules. Some of the Pople-style basis sets utilize scale factors to apply to atom-optimized exponents, but these were based on (ab initio) molecular calculations and not experimental data. regards, -Kirk On Dec 12, 2007, at 8:21 AM, Rene Fournier renef+*+yorku.ca wrote: > > Sent to CCL by: Rene Fournier [renef\a/yorku.ca] > David Craig and Robert Parr first used "ab initio" in quantum > chemistry, > see > http://www.quantum-chemistry-history.com/Parr1.htm > Near the middle of that page, Parr recounts: > > " Craig and I published this paper on "configuration interaction in > benzene", where we took the pi-system and did essentially a complete > configuration interaction calculation on it. > > That has some trivial historical interest in that it was there that > the > word, the term ab initio was introduced. Craig and Ross had computed > everything from the start in London and I had personally computed > everything from start in Pittsburgh. Then we compared our answers > when we > were finished- This involved computing of all the integrals as best as > they could be done and selecting the configurations to mix for the > ground > and exited states because there were electronic states that were of > experimental interest and we checked our answers one against each > other > when we were finished. And what the paper says is, that these > calculations > were done ab initio by Craig and Ross and by me, independently. And > Mulliken later said that this was the introduction of the term ab > initio > into quantum chemistry. In the short review that you have, I talk > about > this and reproduce a picture of a letter from Craig to me where he > uses > the term ab initio in a different context. So ab initio was > introduced in > the quantum chemistry by Craig in a letter to me and I put it into the > manuscript. That's where ab initio came from. " > > > Funny thing is Parr later became a champion of Density Functional > Theory > and for many years (70's, 80's) DFT practitioners were often > criticized > for doing calculations that were not "ab initio". I think views have > changed now; "first-principles" was introduced probably to say > "mostly > not empirical" but without the implications "ab initio" had acquired > over > the years. The term "ab initio calculation", as it's commonly used, > very rarely refers to a calculation "devoid of empiricism", for > example > the choice of basis set parameters is almost always empirical, > see discussion on > http://www.ccl.net/chemistry/resources/messages/2001/11/28.002-dir/index.html > > Rene Fournier Office: 303 Petrie > Chemistry Dpt, York University Phone: (416) 736 2100 Ext. 30687 > 4700 Keele Street, Toronto FAX: (416)-736-5936 > Ontario, CANADA M3J 1P3 e-mail: renef*_*yorku.ca > > > On Wed, 12 Dec 2007, Christoph Etzlstorfer christoph.etzlstorfer . > jku.at wrote: > >> There is a story about that in Michael J.S. Dewars biography "A >> semiempirical life", American Chemical Society, 1992, p. 129. >> >> Best regards >> >> Christoph >> >> >> Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _ >> chemistry.gatech.edu: >> >>> >>> Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu] >>> Dear CCLers; >>> I would appreciate it if anyone could tell me who used the term of >>> "ab initio >>> calculations" first. >>> Thank you very much for your kind attention. >>> >>> Best wishes, >>> >>> Tommy >>> >>> >>> -- >>> Tommy Ohyun Kwon, Ph.D >>> School of Chemistry and Biochemistry >>> Georgia Institute of Technology >>> Atlanta Georgia, 30332 >>> Email: ohyun.kwon]*[chemistry.gatech.edu >>> >>> >>> >>> -= This is automatically added to each message by the mailing >>> script =- >>> To recover the email address of the author of the message, please >>> change> Conferences: http://server.ccl.net/chemistry/announcements/ >>> conferences/ >>> >>> Search Messages: http://www.ccl.net/htdig (login: ccl, Password: >>> search)> >>> >> >> #################################################### >> www.etzlstorfer.com >> *********************************************************** >> Dr. Christoph Etzlstorfer Phone: *43-732-2468-8750 >> Universitaet Linz Fax: *43-732-2468-8747 >> A-4040 Linz E-mail: christoph.etzlstorfer,+,jku.at >> Austria http://www.orc.uni-linz.ac.at >> #################################################### >> >> >> >> >> > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > From owner-chemistry@ccl.net Wed Dec 12 22:56:00 2007 From: "saif ullah sullah * ruc.dk" To: CCL Subject: CCL:G: Convergence failure -- run terminated Message-Id: <-35831-071212175049-9295-FWjdbGifqUiGdJ3XTbRuVA]=[server.ccl.net> X-Original-From: "saif ullah" Date: Wed, 12 Dec 2007 17:50:44 -0500 Sent to CCL by: "saif ullah" [sullah[a]ruc.dk] Hi All, First I would like to introduce my self. My name is Saifullah and I am a new subscriber to CCL and also just new one to computational business. I am trying to optimized z-matrix for a part of protein using gaussian 03. My input job is going stuck with the following termination message. Annihilation of the first spin contaminant: S**2 before annihilation 0.7513, after 0.7500 Convergence failure -- run terminated. Error termination via Lnk1e in /net/node0/g03/l502.exe at Thu Dec 6 19:12:21 2007. Please have a look on the out put file Entering Gaussian System, Link 0=g03 Initial command: /net/node0/g03/l1.exe /net/node0/sullah/Gau-3608.inp -scrdir=/net/node0/sullah/ Entering Link 1 = /net/node0/g03/l1.exe PID= 3609. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 6-Dec-2007 ********************************************* %MEM=128000000 %CHK=lys127 ---------------------------- #BPW91/6-31G(d) OPT=Z-MATRIX ---------------------------- 1/10=7,14=-1,18=40,26=3,38=1/1,3; 2/17=6,18=5,29=3,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=408/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/10=7,14=-1,18=40/3(1); 99//99; 2/29=3/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=408/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=40/3(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- Staph.Nuclease LYS127 (hbond til O=C Q123) C-1 (1), O-1 (2), N (3), Ca (4), C ( ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C O 1 XR2 N 1 XR3 2 XV3 C 3 XR4 1 XV4 2 XD4 0 C 4 XR5 3 XV5 1 XD5 0 O 5 XR6 4 XV6 3 XD6 0 N 5 XR7 4 XV7 3 XD7 0 C 4 XR8 3 XV8 1 XD8 0 C 8 XR9 4 XV9 3 XD9 0 C 9 XR10 8 XV10 4 XD10 0 C 10 XR11 9 XV11 8 XD11 0 N 11 XR12 10 XV12 9 XD12 0 H 3 R2 1 V2 2 D2 0 H 4 R3 3 V3 8 D3 0 H 7 R4 5 V4 6 D4 0 H 8 R6 4 V6 9 D6 0 H 8 R7 4 V7 9 D7 0 H 9 R8 8 V8 10 D8 0 H 9 R9 8 V9 10 D9 0 H 10 R10 9 V10 11 D10 0 H 10 R11 9 V11 11 D11 0 H 11 R12 10 V12 12 D12 0 H 11 R13 10 V13 12 D13 0 H 12 R14 11 V14 10 D14 0 H 12 R15 11 V15 10 D15 0 H 12 R16 11 V16 10 D16 0 O 3 RXOCN1 1 VXOCN1 2 DXOCN1 0 C 27 RXOCN2 3 VXOCN2 1 DXOCN2 0 N 28 RXOCN3 27 VXOCN3 3 DXOCN3 0 H 28 ROCN1 27 VOCN1 29 DOCN1 0 H 29 ROCN2 28 VOCN2 27 DOCN2 0 H 29 ROCN3 28 VOCN3 27 DOCN3 0 C 1 RXCH31 3 VXCH31 4 DXCH31 0 C 7 RXCH32 5 VXCH32 4 DXCH32 0 H 33 RCH31 1 VCH31 3 DCH31 0 H 33 RCH32 1 VCH32 3 DCH32 0 H 33 RCH33 1 VCH33 3 DCH33 0 H 34 RCH34 7 VCH34 5 DCH34 0 H 34 RCH35 7 VCH35 5 DCH35 0 H 34 RCH36 7 VCH36 5 DCH36 0 Variables: R2 0.9997 R3 1.07045 R4 1.00053 R6 1.0699 R7 1.06988 R8 1.07049 R9 1.0698 R10 1.06944 R11 1.07073 R12 1.0698 R13 1.06978 R14 1.00082 R15 1.00017 R16 1.00011 V2 121.26573 V3 105.53947 V4 120.03188 V6 107.0111 V7 107.00857 V8 108.9512 V9 108.9234 V10 109.061 V11 109.04861 V12 109.461 V13 109.44605 V14 109.52554 V15 109.51173 V16 109.5303 D2 184.90068 D3 244.12599 D4 181.94468 D6 237.49597 D7 122.61301 D8 239.37591 D9 120.62526 D10 120.51258 D11 239.52343 D12 119.93019 D13 239.98211 D14 -33.85021 D15 206.15819 D16 86.07898 XR2 1.248 XR3 1.33338 XR4 1.48058 XR5 1.51714 XR6 1.23846 XR7 1.33611 XR8 1.49632 XR9 1.49667 XR10 1.54277 XR11 1.52427 XR12 1.46921 XV3 121.81863 XV4 117.29085 XV5 109.21973 XV6 118.94193 XV7 115.3801 XV8 115.31123 XV9 120.7321 XV10 112.03527 XV11 111.48774 XV12 109.46645 ROCN1 1.07051 VOCN1 119.93721 DOCN1 180.10298 ROCN2 1.00058 VOCN2 120.01904 DOCN2 275.89138 ROCN3 0.9997 VOCN3 120.00987 DOCN3 95.72574 RXOCN2 1.22365 RXOCN3 1.32308 VXOCN3 124.46806 RXCH31 1.52316 RXCH32 1.47019 VXCH31 116.75504 VXCH32 117.99201 RCH31 1.1 RCH32 1.1 RCH33 1.1 RCH34 1.1 RCH35 1.1 RCH36 1.1 VCH31 109. VCH32 109. VCH33 109. VCH34 109. VCH35 109. VCH36 109. DCH31 0. DCH32 120. DCH33 240. DCH34 0. DCH35 120. DCH36 240. Constants: XD4 4.963 XD5 289.31 XD6 138.884 XD7 320.655 XD8 158.319 XD9 36.917 XD10 97.107 XD11 73.772 XD12 171.783 RXOCN1 2.78586 VXOCN1 111.792 DXOCN1 157.542 VXOCN2 158.18 DXOCN2 78.243 DXOCN3 55.123 DXCH31 180.639 DXCH32 179.95804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 0.9997 estimate D2E/DX2 ! ! R3 1.0704 estimate D2E/DX2 ! ! R4 1.0005 estimate D2E/DX2 ! ! R6 1.0699 estimate D2E/DX2 ! ! R7 1.0699 estimate D2E/DX2 ! ! R8 1.0705 estimate D2E/DX2 ! ! R9 1.0698 estimate D2E/DX2 ! ! R10 1.0694 estimate D2E/DX2 ! ! R11 1.0707 estimate D2E/DX2 ! ! R12 1.0698 estimate D2E/DX2 ! ! R13 1.0698 estimate D2E/DX2 ! ! R14 1.0008 estimate D2E/DX2 ! ! R15 1.0002 estimate D2E/DX2 ! ! R16 1.0001 estimate D2E/DX2 ! ! V2 121.2657 estimate D2E/DX2 ! ! V3 105.5395 estimate D2E/DX2 ! ! V4 120.0319 estimate D2E/DX2 ! ! V6 107.0111 estimate D2E/DX2 ! ! V7 107.0086 estimate D2E/DX2 ! ! V8 108.9512 estimate D2E/DX2 ! ! V9 108.9234 estimate D2E/DX2 ! ! V10 109.061 estimate D2E/DX2 ! ! V11 109.0486 estimate D2E/DX2 ! ! V12 109.461 estimate D2E/DX2 ! ! V13 109.446 estimate D2E/DX2 ! ! V14 109.5255 estimate D2E/DX2 ! ! V15 109.5117 estimate D2E/DX2 ! ! V16 109.5303 estimate D2E/DX2 ! ! D2 184.9007 estimate D2E/DX2 ! ! D3 244.126 estimate D2E/DX2 ! ! D4 181.9447 estimate D2E/DX2 ! ! D6 237.496 estimate D2E/DX2 ! ! D7 122.613 estimate D2E/DX2 ! ! D8 239.3759 estimate D2E/DX2 ! ! D9 120.6253 estimate D2E/DX2 ! ! D10 120.5126 estimate D2E/DX2 ! ! D11 239.5234 estimate D2E/DX2 ! ! D12 119.9302 estimate D2E/DX2 ! ! D13 239.9821 estimate D2E/DX2 ! ! D14 -33.8502 estimate D2E/DX2 ! ! D15 206.1582 estimate D2E/DX2 ! ! D16 86.079 estimate D2E/DX2 ! ! XR2 1.248 estimate D2E/DX2 ! ! XR3 1.3334 estimate D2E/DX2 ! ! XR4 1.4806 estimate D2E/DX2 ! ! XR5 1.5171 estimate D2E/DX2 ! ! XR6 1.2385 estimate D2E/DX2 ! ! XR7 1.3361 estimate D2E/DX2 ! ! XR8 1.4963 estimate D2E/DX2 ! ! XR9 1.4967 estimate D2E/DX2 ! ! XR10 1.5428 estimate D2E/DX2 ! ! XR11 1.5243 estimate D2E/DX2 ! ! XR12 1.4692 estimate D2E/DX2 ! ! XV3 121.8186 estimate D2E/DX2 ! ! XV4 117.2908 estimate D2E/DX2 ! ! XV5 109.2197 estimate D2E/DX2 ! ! XV6 118.9419 estimate D2E/DX2 ! ! XV7 115.3801 estimate D2E/DX2 ! ! XV8 115.3112 estimate D2E/DX2 ! ! XV9 120.7321 estimate D2E/DX2 ! ! XV10 112.0353 estimate D2E/DX2 ! ! XV11 111.4877 estimate D2E/DX2 ! ! XV12 109.4664 estimate D2E/DX2 ! ! ROCN1 1.0705 estimate D2E/DX2 ! ! VOCN1 119.9372 estimate D2E/DX2 ! ! DOCN1 180.103 estimate D2E/DX2 ! ! ROCN2 1.0006 estimate D2E/DX2 ! ! VOCN2 120.019 estimate D2E/DX2 ! ! DOCN2 275.8914 estimate D2E/DX2 ! ! ROCN3 0.9997 estimate D2E/DX2 ! ! VOCN3 120.0099 estimate D2E/DX2 ! ! DOCN3 95.7257 estimate D2E/DX2 ! ! RXOCN2 1.2236 estimate D2E/DX2 ! ! RXOCN3 1.3231 estimate D2E/DX2 ! ! VXOCN3 124.4681 estimate D2E/DX2 ! ! RXCH31 1.5232 estimate D2E/DX2 ! ! RXCH32 1.4702 estimate D2E/DX2 ! ! VXCH31 116.755 estimate D2E/DX2 ! ! VXCH32 117.992 estimate D2E/DX2 ! ! RCH31 1.1 estimate D2E/DX2 ! ! RCH32 1.1 estimate D2E/DX2 ! ! RCH33 1.1 estimate D2E/DX2 ! ! RCH34 1.1 estimate D2E/DX2 ! ! RCH35 1.1 estimate D2E/DX2 ! ! RCH36 1.1 estimate D2E/DX2 ! ! VCH31 109.0 estimate D2E/DX2 ! ! VCH32 109.0 estimate D2E/DX2 ! ! VCH33 109.0 estimate D2E/DX2 ! ! VCH34 109.0 estimate D2E/DX2 ! ! VCH35 109.0 estimate D2E/DX2 ! ! VCH36 109.0 estimate D2E/DX2 ! ! DCH31 0.0 estimate D2E/DX2 ! ! DCH32 120.0 estimate D2E/DX2 ! ! DCH33 240.0 estimate D2E/DX2 ! ! DCH34 0.0 estimate D2E/DX2 ! ! DCH35 120.0 estimate D2E/DX2 ! ! DCH36 240.0 estimate D2E/DX2 ! ! XD4 4.963 Frozen ! ! XD5 289.31 Frozen ! ! XD6 138.884 Frozen ! ! XD7 320.655 Frozen ! ! XD8 158.319 Frozen ! ! XD9 36.917 Frozen ! ! XD10 97.107 Frozen ! ! XD11 73.772 Frozen ! ! XD12 171.783 Frozen ! ! RXOCN1 2.7859 Frozen ! ! VXOCN1 111.792 Frozen ! ! DXOCN1 157.542 Frozen ! ! VXOCN2 158.18 Frozen ! ! DXOCN2 78.243 Frozen ! ! DXOCN3 55.123 Frozen ! ! DXCH31 180.639 Frozen ! ! DXCH32 179.958 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 124 maximum allowed number of steps= 228. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.248000( 1) 3 3 N 1 1.333378( 2) 2 121.819( 40) 4 4 C 3 1.480584( 3) 1 117.291( 41) 2 4.963( 78) 0 5 5 C 4 1.517144( 4) 3 109.220( 42) 1 289.310( 79) 0 6 6 O 5 1.238462( 5) 4 118.942( 43) 3 138.884( 80) 0 7 7 N 5 1.336109( 6) 4 115.380( 44) 3 320.655( 81) 0 8 8 C 4 1.496318( 7) 3 115.311( 45) 1 158.319( 82) 0 9 9 C 8 1.496670( 8) 4 120.732( 46) 3 36.917( 83) 0 10 10 C 9 1.542772( 9) 8 112.035( 47) 4 97.107( 84) 0 11 11 C 10 1.524269( 10) 9 111.488( 48) 8 73.772( 85) 0 12 12 N 11 1.469212( 11) 10 109.466( 49) 9 171.783( 86) 0 13 13 H 3 0.999701( 12) 1 121.266( 50) 2 184.901( 87) 0 14 14 H 4 1.070446( 13) 3 105.539( 51) 8 244.126( 88) 0 15 15 H 7 1.000529( 14) 5 120.032( 52) 6 181.945( 89) 0 16 16 H 8 1.069898( 15) 4 107.011( 53) 9 237.496( 90) 0 17 17 H 8 1.069881( 16) 4 107.009( 54) 9 122.613( 91) 0 18 18 H 9 1.070494( 17) 8 108.951( 55) 10 239.376( 92) 0 19 19 H 9 1.069798( 18) 8 108.923( 56) 10 120.625( 93) 0 20 20 H 10 1.069436( 19) 9 109.061( 57) 11 120.513( 94) 0 21 21 H 10 1.070733( 20) 9 109.049( 58) 11 239.523( 95) 0 22 22 H 11 1.069798( 21) 10 109.461( 59) 12 119.930( 96) 0 23 23 H 11 1.069780( 22) 10 109.446( 60) 12 239.982( 97) 0 24 24 H 12 1.000818( 23) 11 109.526( 61) 10 -33.850( 98) 0 25 25 H 12 1.000170( 24) 11 109.512( 62) 10 206.158( 99) 0 26 26 H 12 1.000105( 25) 11 109.530( 63) 10 86.079(100) 0 27 27 O 3 2.785860( 26) 1 111.792( 64) 2 157.542(101) 0 28 28 C 27 1.223647( 27) 3 158.180( 65) 1 78.243(102) 0 29 29 N 28 1.323080( 28) 27 124.468( 66) 3 55.123(103) 0 30 30 H 28 1.070507( 29) 27 119.937( 67) 29 180.103(104) 0 31 31 H 29 1.000576( 30) 28 120.019( 68) 27 275.891(105) 0 32 32 H 29 0.999696( 31) 28 120.010( 69) 27 95.726(106) 0 33 33 C 1 1.523161( 32) 3 116.755( 70) 4 180.639(107) 0 34 34 C 7 1.470185( 33) 5 117.992( 71) 4 179.958(108) 0 35 35 H 33 1.100000( 34) 1 109.000( 72) 3 0.000(109) 0 36 36 H 33 1.100000( 35) 1 109.000( 73) 3 120.000(110) 0 37 37 H 33 1.100000( 36) 1 109.000( 74) 3 240.000(111) 0 38 38 H 34 1.100000( 37) 7 109.000( 75) 5 0.000(112) 0 39 39 H 34 1.100000( 38) 7 109.000( 76) 5 120.000(113) 0 40 40 H 34 1.100000( 39) 7 109.000( 77) 5 240.000(114) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.248000 3 7 0 1.133000 0.000000 -0.703000 4 6 0 2.400962 -0.113831 0.052939 5 6 0 2.646699 1.175902 0.813155 6 8 0 3.081525 1.115455 1.971197 7 7 0 2.328512 2.296202 0.158272 8 6 0 3.572496 -0.611010 -0.734009 9 6 0 3.757364 -0.212592 -2.164780 10 6 0 4.732564 0.973527 -2.313957 11 6 0 6.176042 0.542089 -2.082378 12 7 0 7.078992 1.649146 -2.425437 13 1 0 1.125000 0.073000 -1.700000 14 1 0 2.223402 -0.859475 0.800163 15 1 0 1.955587 2.245575 -0.768778 16 1 0 3.535086 -1.679973 -0.709507 17 1 0 4.453768 -0.309419 -0.207654 18 1 0 2.807770 0.064497 -2.573986 19 1 0 4.140732 -1.048737 -2.711001 20 1 0 4.642424 1.377907 -3.299880 21 1 0 4.474926 1.729568 -1.600870 22 1 0 6.309110 0.280229 -1.053694 23 1 0 6.398108 -0.303866 -2.698394 24 1 0 6.694873 2.169748 -3.189023 25 1 0 7.971723 1.282835 -2.688470 26 1 0 7.185474 2.251256 -1.634023 27 8 0 0.751398 -0.988164 -3.279611 28 6 0 0.416229 -0.992739 -4.456452 29 7 0 0.827261 -0.113370 -5.355509 30 1 0 -0.255392 -1.743994 -4.817736 31 1 0 0.360459 0.767175 -5.444322 32 1 0 1.605969 -0.327468 -5.944718 33 6 0 -1.297689 0.102546 -0.790889 34 6 0 2.542708 3.579831 0.842275 35 1 0 -1.059805 0.161958 -1.863214 36 1 0 -1.910105 -0.789158 -0.591363 37 1 0 -1.838495 1.007169 -0.475951 38 1 0 2.955929 3.387575 1.843418 39 1 0 3.248821 4.185158 0.254923 40 1 0 1.579901 4.104804 0.928338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.248000 0.000000 3 N 1.333378 2.256122 0.000000 4 C 2.404242 2.684352 1.480584 0.000000 5 C 3.008152 2.928626 2.443922 1.517144 0.000000 6 O 3.824350 3.356046 3.491750 2.377819 1.238462 7 N 3.274074 3.447031 2.728293 2.413422 1.336109 8 C 3.697950 4.130911 2.515043 1.496318 2.538478 9 C 4.341573 5.080360 3.011526 2.601511 3.468370 10 C 5.357174 6.002704 4.061995 3.495842 3.764388 11 C 6.540157 7.037668 5.256312 4.386461 4.608914 12 N 7.662542 8.144074 6.406348 5.579821 5.509778 13 H 2.039841 3.156209 0.999701 2.176185 3.138138 14 H 2.514453 2.425443 2.046258 1.070446 2.078968 15 H 3.075378 3.596432 2.392401 2.537790 2.030849 16 H 3.977756 4.376183 2.931275 2.078548 3.356151 17 H 4.469330 4.695819 3.371737 2.078503 2.552200 18 H 3.809611 4.742922 2.511892 2.664213 3.568457 19 H 5.059154 5.824020 3.765418 3.397090 4.427283 20 H 5.860029 6.643338 4.578043 4.300097 4.576110 21 H 5.057583 5.579644 3.868597 3.230253 3.078388 22 H 6.402630 6.721696 5.195540 4.080876 4.207210 23 H 6.950500 7.523440 5.638732 4.856246 5.347313 24 H 7.726513 8.319634 6.467036 5.844889 5.778657 25 H 8.510106 8.982752 7.235737 6.363913 6.374064 26 H 7.705142 8.062583 6.524370 5.597413 5.267404 27 O 3.506696 4.694713 2.785860 3.819871 5.002608 28 C 4.584620 5.805131 3.948125 5.004623 6.119375 29 N 5.420211 6.656091 4.663922 5.632747 6.559344 30 H 5.130041 6.316636 4.679765 5.782484 6.975303 31 H 5.509912 6.745788 4.864721 5.929562 6.674576 32 H 6.166526 7.377097 5.273191 6.053887 7.000863 33 C 1.523161 2.419005 2.434438 3.799853 4.391270 34 C 4.471016 4.409667 4.146124 3.779720 2.406354 35 H 2.149647 3.290755 2.486105 3.965426 4.682862 36 H 2.149647 2.766682 3.145747 4.410951 5.157383 37 H 2.149647 2.714123 3.145747 4.416940 4.669821 38 H 4.859153 4.535163 4.613348 3.971606 2.459383 39 H 5.304278 5.390416 4.786425 4.386453 3.119262 40 H 4.495255 4.409954 4.439640 4.386041 3.119262 6 7 8 9 10 6 O 0.000000 7 N 2.290827 0.000000 8 C 3.246517 3.285657 0.000000 9 C 4.396223 3.705703 1.496670 0.000000 10 C 4.594411 3.693352 2.520466 1.542772 0.000000 11 C 5.131886 4.785489 3.150585 2.535021 1.524269 12 N 5.966151 5.446218 4.501638 3.816702 2.444302 13 H 4.288635 3.137554 2.718685 2.688295 3.768609 14 H 2.451131 3.222013 2.058026 3.400351 4.399265 15 H 3.170547 1.000529 3.282634 3.352284 3.423052 16 H 3.899527 4.244859 1.069898 2.078566 3.324045 17 H 2.942909 3.382288 1.069881 2.079590 2.481972 18 H 4.673130 3.560257 2.103956 1.070494 2.144478 19 H 5.265798 4.765028 2.103092 1.069798 2.144169 20 H 5.503593 4.261017 3.418221 2.145103 1.069436 21 H 3.883086 2.832445 2.654079 2.145897 1.070733 22 H 4.501653 4.623653 2.895783 2.826445 2.134109 23 H 5.900786 5.610927 3.455030 2.695664 2.133908 24 H 6.387150 5.503225 4.848603 3.918364 2.459135 25 H 6.756816 6.401303 5.172984 4.502374 3.275375 26 H 5.579432 5.177298 4.696403 4.254901 2.848099 27 O 6.117654 5.009330 3.818499 3.298514 4.542070 28 C 7.270691 5.980772 4.895337 4.125963 5.204540 29 N 7.763526 6.201739 5.398354 4.333140 5.067917 30 H 8.087093 6.910890 5.710798 5.048325 6.207539 31 H 7.906669 6.131901 5.865461 4.822271 5.381177 32 H 8.180526 6.682230 5.576658 4.350819 4.964939 33 C 5.275663 4.343083 4.922510 5.247900 6.280311 34 C 2.763682 1.470185 4.594376 4.990015 4.642208 35 H 5.723851 4.485766 4.830196 4.841110 5.866289 36 H 5.925423 5.295968 5.487350 5.910016 7.085157 37 H 5.496076 4.407697 5.653665 5.971064 6.823358 38 H 2.279174 2.103441 4.797079 5.446940 5.125214 39 H 3.520889 2.103441 4.907747 5.045174 4.372094 40 H 3.504088 2.103441 5.382633 5.740091 5.500605 11 12 13 14 15 11 C 0.000000 12 N 1.469212 0.000000 13 H 5.087169 6.201654 0.000000 14 H 5.088888 6.346213 2.885621 0.000000 15 H 4.737051 5.417520 2.505420 3.489217 0.000000 16 H 3.714429 5.156231 3.140464 2.161674 4.231815 17 H 2.684377 3.955545 3.667974 2.508543 3.617148 18 H 3.437300 4.558127 1.896217 3.546842 2.956703 19 H 2.658643 3.999186 3.372694 4.005028 4.404496 20 H 2.129058 2.602899 4.078563 5.260028 3.791888 21 H 2.129731 2.732680 3.738455 4.187775 2.702907 22 H 1.069798 2.085265 5.228351 4.629117 4.785073 23 H 1.069780 2.086232 5.380009 5.475105 5.473487 24 H 2.035467 1.000818 6.134903 6.714451 5.322045 25 H 2.034828 1.000170 7.022706 7.057141 6.387956 26 H 2.035001 1.000105 6.440380 6.342244 5.300981 27 O 5.762100 6.908217 1.939283 4.339114 4.267485 28 C 6.416180 7.449630 3.039109 5.560182 5.143466 29 N 6.304956 7.125723 3.672346 6.355956 5.279758 30 H 7.353346 8.427911 3.863577 6.203836 6.099111 31 H 6.721186 7.418236 3.884115 6.716408 5.156628 32 H 6.046434 6.800465 4.290611 6.793944 5.790781 33 C 7.597223 8.673667 2.587813 3.981836 3.895751 34 C 5.566201 5.914673 4.557513 4.450974 2.172658 35 H 7.249138 8.292637 2.192697 4.349293 3.825158 36 H 8.329533 9.492788 3.344287 4.362015 4.917790 37 H 8.187167 9.150639 3.339651 4.648853 4.001807 38 H 5.820463 6.184246 5.185993 4.434232 3.021327 39 H 5.225279 5.318448 5.024160 5.176590 2.546055 40 H 6.548425 6.893334 4.834309 5.007454 2.545207 16 17 18 19 20 16 H 0.000000 17 H 1.724601 0.000000 18 H 2.654892 2.906656 0.000000 19 H 2.184319 2.628941 1.742083 0.000000 20 H 4.157747 3.527679 2.370216 2.546974 0.000000 21 H 3.647300 2.469608 2.549280 3.010492 1.743089 22 H 3.414098 2.122679 3.823246 3.035569 3.004678 23 H 3.747831 3.159790 3.611329 2.377128 2.504510 24 H 5.563507 4.478547 4.463175 4.136519 2.202692 25 H 5.690191 4.589742 5.306964 4.484777 3.386310 26 H 5.443769 4.006720 4.982945 4.617390 3.163056 27 O 3.851358 4.858514 2.415505 3.437233 4.553986 28 C 4.923328 5.900926 3.221939 4.113594 4.981801 29 N 5.601063 6.300031 3.419199 4.341362 4.583120 30 H 5.590114 6.744408 4.205712 4.924188 6.003229 31 H 6.203650 6.733270 3.836915 5.005901 4.827716 32 H 5.740924 6.405012 3.599972 4.171592 4.373046 33 C 5.151672 5.795614 4.476123 5.881217 6.573167 34 C 5.573005 4.458786 4.909040 6.050050 5.139526 35 H 5.082989 5.776033 3.933551 5.406488 6.004827 36 H 5.518843 6.393455 5.188243 6.416610 7.414032 37 H 6.012542 6.434125 5.184415 6.706218 7.079148 38 H 5.703761 4.485330 5.529761 6.467408 5.773781 39 H 5.950784 4.676226 5.017678 6.081601 4.739136 40 H 6.322099 5.388410 5.486166 6.808938 5.890064 21 22 23 24 25 21 H 0.000000 22 H 2.400879 0.000000 23 H 3.006334 1.747606 0.000000 24 H 2.764807 2.877277 2.539203 0.000000 25 H 3.689179 2.538108 2.234722 1.633252 0.000000 26 H 2.760494 2.233773 2.877756 1.632591 1.633366 27 O 4.906007 6.119779 5.717640 6.730937 7.592100 28 C 5.660241 6.922807 6.272814 7.143464 8.086377 29 N 5.549702 6.979341 6.175021 6.658466 7.752795 30 H 6.692516 7.833146 7.129842 8.141025 9.021136 31 H 5.712019 7.409533 6.718665 6.868653 8.111224 32 H 5.597440 6.812558 5.788244 6.302928 7.329328 33 C 6.051971 7.613412 7.939084 8.596827 9.534983 34 C 3.622968 5.354238 6.517941 5.956524 6.871431 35 H 5.758425 7.414190 7.518975 8.119361 9.138156 36 H 6.937702 8.301376 8.584958 9.463013 10.312204 37 H 6.453416 8.200348 8.631321 9.029437 10.060398 38 H 4.113326 5.412272 6.789948 6.386569 7.079981 39 H 3.313188 5.130918 6.228276 5.272372 6.276371 40 H 4.518828 6.396972 7.470253 6.845440 7.867668 26 27 28 29 30 26 H 0.000000 27 O 7.389123 0.000000 28 C 8.019494 1.223647 0.000000 29 N 7.737428 2.253967 1.323080 0.000000 30 H 9.025771 1.987645 1.070507 2.029845 0.000000 31 H 7.956236 2.814253 2.018984 1.000576 2.660424 32 H 7.507515 2.875692 2.018169 0.999696 2.596402 33 C 8.791581 3.403255 4.192077 5.039622 4.550999 34 C 5.427011 6.408223 7.314835 7.415863 8.258826 35 H 8.508955 2.570879 3.199512 3.979063 3.606790 36 H 9.646804 3.788124 4.515771 5.535969 4.638105 37 H 9.182641 4.306903 4.992774 5.672032 5.378309 38 H 5.592215 7.088898 8.082424 8.283260 9.000920 39 H 4.775492 6.744873 7.551903 7.471160 8.553725 40 H 6.436131 6.658197 7.505668 7.605669 8.402031 31 32 33 34 35 31 H 0.000000 32 H 1.732032 0.000000 33 C 4.984539 5.931113 0.000000 34 C 7.224579 7.887189 5.432070 0.000000 35 H 3.899714 4.899445 1.100000 5.655053 0.000000 36 H 5.579323 6.421398 1.100000 6.400854 1.801455 37 H 5.438539 6.599470 1.100000 5.248928 1.801455 38 H 8.167871 8.733785 5.985337 1.100000 6.345852 39 H 7.246146 7.842085 6.199371 1.100000 6.263936 40 H 7.296411 8.178302 5.220570 1.100000 5.505166 36 37 38 39 40 36 H 0.000000 37 H 1.801455 0.000000 38 H 6.859413 5.833722 0.000000 39 H 7.216269 6.042729 1.801455 0.000000 40 H 6.200041 4.822117 1.801455 1.801455 0.000000 Interatomic angles: O2-C1-N3=121.8186 C1-N3-C4=117.2908 N3-C4-C5=109.2197 C4-C5-O6=118.9419 C4-C5-N7=115.3801 O6-C5-N7=125.6513 N3-C4-C8=115.3112 C5-C4-C8=114.7827 C4-C8-C9=120.7321 C8-C9-C10=112.0353 C9-C10-C11=111.4877 C10-C11-N12=109.4664 C1-N3-H13=121.2657 C4-N3-H13=121.4434 N3-C4-H14=105.5395 C5-C4-H14=105.6195 C8-C4-H14=105.3991 C5-N7-H15=120.0319 C4-C8-H16=107.0111 C9-C8-H16=106.9887 C4-C8-H17=107.0086 C9-C8-H17=107.0693 H16-C8-H17=107.4084 C8-C9-H18=108.9512 C10-C9-H18=108.9507 C8-C9-H19=108.9234 C10-C9-H19=108.9666 H18-C9-H19=108.9666 C9-C10-H20=109.061 C11-C10-H20=109.0813 C9-C10-H21=109.0486 C11-C10-H21=109.059 H20-C10-H21=109.0686 C10-C11-H22=109.461 N12-C11-H22=109.4217 C10-C11-H23=109.446 N12-C11-H23=109.5008 H22-C11-H23=109.5313 C11-N12-H24=109.5255 C11-N12-H25=109.5117 H24-N12-H25=109.4169 C11-N12-H26=109.5303 H24-N12-H26=109.3567 H25-N12-H26=109.486 C1-N3-O27=111.792 C4-N3-O27=124.2119 H13-N3-O27= 26.1576 N3-O27-C28=158.18 O27-C28-N29=124.4681 O27-C28-H30=119.9372 N29-C28-H30=115.5947 C28-N29-H31=120.019 C28-N29-H32=120.0099 H31-N29-H32=119.9709 O2-C1-C33=121.2814 N3-C1-C33=116.755 C5-N7-C34=117.992 H15-N7-C34=121.9761 C1-C33-H35=109. C1-C33-H36=109. H35-C33-H36=109.9383 C1-C33-H37=109. H35-C33-H37=109.9383 H36-C33-H37=109.9383 N7-C34-H38=109. N7-C34-H39=109. H38-C34-H39=109.9383 N7-C34-H40=109. H38-C34-H40=109.9383 H39-C34-H40=109.9383 Stoichiometry C10H23N4O3(2) Framework group C1[X(C10H23N4O3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481682 -1.193006 -0.320869 2 8 0 -2.472534 -2.372614 -0.728232 3 7 0 -1.389609 -0.428765 -0.355657 4 6 0 -0.184508 -0.995839 -1.002409 5 6 0 0.380439 -2.098243 -0.126472 6 8 0 0.794961 -3.135530 -0.661256 7 7 0 0.346674 -1.859484 1.187698 8 6 0 0.820372 0.007454 -1.474199 9 6 0 1.088200 1.250836 -0.685344 10 6 0 2.327091 1.104797 0.222383 11 6 0 3.619176 1.148657 -0.585075 12 7 0 4.766975 1.204370 0.330368 13 1 0 -1.386473 0.489943 0.038510 14 1 0 -0.536796 -1.483321 -1.887908 15 1 0 -0.033888 -1.000159 1.530904 16 1 0 0.517942 0.317079 -2.452641 17 1 0 1.752831 -0.507274 -1.575293 18 1 0 0.234638 1.466884 -0.076482 19 1 0 1.247095 2.063762 -1.362375 20 1 0 2.333340 1.901618 0.935636 21 1 0 2.271217 0.170405 0.742247 22 1 0 3.690329 0.270391 -1.191750 23 1 0 3.618906 2.016434 -1.210688 24 1 0 4.519120 1.728612 1.146074 25 1 0 5.538307 1.646766 -0.127532 26 1 0 5.025940 0.276402 0.598739 27 8 0 -2.024295 2.283719 -0.330775 28 6 0 -2.358648 3.367992 0.127343 29 7 0 -1.748049 3.977504 1.130440 30 1 0 -3.198921 3.886530 -0.286234 31 1 0 -1.981334 3.743505 2.074885 32 1 0 -1.051600 4.670305 0.945030 33 6 0 -3.718640 -0.591966 0.333886 34 6 0 0.878995 -2.890711 2.090277 35 1 0 -3.481321 0.423862 0.682845 36 1 0 -4.532466 -0.554136 -0.405206 37 1 0 -4.014633 -1.221676 1.185856 38 1 0 1.238598 -3.740159 1.491008 39 1 0 1.709354 -2.463681 2.671785 40 1 0 0.078042 -3.221887 2.767622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3853866 0.3314769 0.2089561 Standard basis: 6-31G(d) (6D, 7F) There are 301 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 301 basis functions, 568 primitive gaussians, 301 cartesian basis functions 68 alpha electrons 67 beta electrons nuclear repulsion energy 1330.6976373394 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 301 RedAO= T NBF= 301 NBsUse= 301 1.00D-06 NBFU= 301 Harris functional with IExCor= 408 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 408 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 67 forward-backward iterations EnCoef did 42 forward-backward iterations EnCoef did 40 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.239D-14 EnCoef did 100 forward-backward iterations EnCoef did 89 forward-backward iterations Rare condition: small coef for last iteration: 0.206D-15 EnCoef did 53 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.138D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.105D-15 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.487D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.103D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.179D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Matrix for removal 5 Erem= -839.192110632726 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 7 Erem= -839.211420338010 Crem= 0.000D+00 Restarting incremental Fock formation. SCF Done: E(UB-PW91) = -839.295673746 A.U. after 51 cycles Convg = 0.4638D-10 -V/T = 2.0078 S**2 = 0.7515 Annihilation of the first spin contaminant: S**2 before annihilation 0.7515, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -18.73148 -18.72619 -18.71091 -14.13772 -14.03650 Alpha occ. eigenvalues -- -14.01311 -13.97785 -9.98740 -9.97652 -9.96802 Alpha occ. eigenvalues -- -9.94447 -9.93587 -9.93341 -9.92895 -9.90889 Alpha occ. eigenvalues -- -9.90454 -9.88627 -0.95554 -0.91877 -0.91076 Alpha occ. eigenvalues -- -0.89821 -0.82979 -0.80938 -0.78628 -0.75722 Alpha occ. eigenvalues -- -0.70621 -0.65938 -0.63148 -0.62648 -0.59290 Alpha occ. eigenvalues -- -0.56831 -0.55452 -0.52701 -0.52552 -0.51951 Alpha occ. eigenvalues -- -0.50529 -0.48348 -0.46329 -0.45823 -0.44325 Alpha occ. eigenvalues -- -0.42395 -0.41558 -0.40577 -0.39711 -0.39068 Alpha occ. eigenvalues -- -0.38081 -0.36965 -0.36444 -0.36033 -0.35035 Alpha occ. eigenvalues -- -0.34770 -0.33794 -0.32950 -0.32608 -0.31874 Alpha occ. eigenvalues -- -0.30366 -0.29554 -0.29448 -0.28658 -0.28360 Alpha occ. eigenvalues -- -0.26617 -0.20061 -0.19603 -0.18050 -0.16802 Alpha occ. eigenvalues -- -0.16534 -0.15916 -0.03379 Alpha virt. eigenvalues -- -0.03302 0.01615 0.02127 0.02516 0.02756 Alpha virt. eigenvalues -- 0.04601 0.07073 0.07845 0.08798 0.08929 Alpha virt. eigenvalues -- 0.10137 0.11307 0.12473 0.12565 0.13262 Alpha virt. eigenvalues -- 0.13663 0.14569 0.14937 0.15288 0.15487 Alpha virt. eigenvalues -- 0.15982 0.16104 0.16596 0.17226 0.17740 Alpha virt. eigenvalues -- 0.18294 0.18913 0.20467 0.21664 0.22741 Alpha virt. eigenvalues -- 0.24356 0.25327 0.27612 0.30656 0.31567 Alpha virt. eigenvalues -- 0.32210 0.35895 0.36878 0.40372 0.41819 Alpha virt. eigenvalues -- 0.44159 0.44993 0.45559 0.46985 0.48729 Alpha virt. eigenvalues -- 0.49490 0.50298 0.51598 0.52742 0.53317 Alpha virt. eigenvalues -- 0.54075 0.54997 0.55551 0.57024 0.57100 Alpha virt. eigenvalues -- 0.57500 0.58721 0.60054 0.60763 0.63034 Alpha virt. eigenvalues -- 0.63689 0.64047 0.65371 0.65922 0.67447 Alpha virt. eigenvalues -- 0.68345 0.69010 0.69165 0.69584 0.70273 Alpha virt. eigenvalues -- 0.72633 0.72975 0.74596 0.75275 0.75711 Alpha virt. eigenvalues -- 0.76838 0.77220 0.77878 0.78072 0.79323 Alpha virt. eigenvalues -- 0.80740 0.81864 0.82366 0.82793 0.83558 Alpha virt. eigenvalues -- 0.84533 0.85111 0.85483 0.85938 0.86147 Alpha virt. eigenvalues -- 0.86450 0.87269 0.88014 0.88695 0.90168 Alpha virt. eigenvalues -- 0.90568 0.90837 0.91712 0.91874 0.93496 Alpha virt. eigenvalues -- 0.94278 0.94899 0.96735 0.98446 0.98595 Alpha virt. eigenvalues -- 1.00169 1.02394 1.03175 1.05176 1.05707 Alpha virt. eigenvalues -- 1.08374 1.08688 1.10759 1.12452 1.15730 Alpha virt. eigenvalues -- 1.16799 1.19514 1.20850 1.24689 1.28789 Alpha virt. eigenvalues -- 1.29972 1.32593 1.33165 1.34787 1.36586 Alpha virt. eigenvalues -- 1.39016 1.40094 1.42105 1.43732 1.45002 Alpha virt. eigenvalues -- 1.46535 1.48078 1.49257 1.52315 1.52653 Alpha virt. eigenvalues -- 1.57778 1.59966 1.64769 1.65417 1.66201 Alpha virt. eigenvalues -- 1.67570 1.70093 1.71739 1.72106 1.73656 Alpha virt. eigenvalues -- 1.74783 1.75713 1.77261 1.78052 1.78881 Alpha virt. eigenvalues -- 1.80642 1.81347 1.83130 1.84307 1.84836 Alpha virt. eigenvalues -- 1.86456 1.86708 1.87379 1.89501 1.89999 Alpha virt. eigenvalues -- 1.91011 1.92290 1.94356 1.94934 1.96739 Alpha virt. eigenvalues -- 1.98885 1.99710 2.01819 2.02903 2.05159 Alpha virt. eigenvalues -- 2.05932 2.07224 2.08895 2.10691 2.13376 Alpha virt. eigenvalues -- 2.16192 2.17199 2.18441 2.19073 2.20305 Alpha virt. eigenvalues -- 2.21855 2.22055 2.24200 2.28751 2.29587 Alpha virt. eigenvalues -- 2.29873 2.32588 2.35153 2.36235 2.37662 Alpha virt. eigenvalues -- 2.37897 2.38635 2.41480 2.42580 2.45507 Alpha virt. eigenvalues -- 2.45961 2.52205 2.52479 2.58130 2.59627 Alpha virt. eigenvalues -- 2.61143 2.61441 2.63315 2.64879 2.65408 Alpha virt. eigenvalues -- 2.67807 2.70084 2.73781 2.81919 2.86441 Alpha virt. eigenvalues -- 2.86940 2.93218 2.94341 2.96857 3.08041 Alpha virt. eigenvalues -- 3.12254 3.65664 3.72447 3.84639 3.87972 Alpha virt. eigenvalues -- 3.96865 4.01915 4.06646 4.12194 4.14973 Alpha virt. eigenvalues -- 4.16290 4.18471 4.22320 4.32566 4.40351 Alpha virt. eigenvalues -- 4.45822 4.51450 4.67404 Beta occ. eigenvalues -- -18.72888 -18.72619 -18.71091 -14.13377 -14.03650 Beta occ. eigenvalues -- -14.01310 -13.97820 -9.98709 -9.97652 -9.96802 Beta occ. eigenvalues -- -9.94040 -9.93587 -9.93328 -9.92894 -9.90868 Beta occ. eigenvalues -- -9.90455 -9.88626 -0.95048 -0.91875 -0.90549 Beta occ. eigenvalues -- -0.89813 -0.82979 -0.80935 -0.78393 -0.75601 Beta occ. eigenvalues -- -0.70508 -0.65839 -0.63133 -0.62554 -0.59105 Beta occ. eigenvalues -- -0.56179 -0.55052 -0.52554 -0.52273 -0.51612 Beta occ. eigenvalues -- -0.50426 -0.47961 -0.46301 -0.45428 -0.44230 Beta occ. eigenvalues -- -0.42341 -0.41285 -0.40514 -0.39651 -0.39060 Beta occ. eigenvalues -- -0.38034 -0.36932 -0.36389 -0.35998 -0.34974 Beta occ. eigenvalues -- -0.34461 -0.33777 -0.32921 -0.32588 -0.31845 Beta occ. eigenvalues -- -0.30319 -0.29514 -0.29277 -0.28573 -0.27202 Beta occ. eigenvalues -- -0.26600 -0.20060 -0.19601 -0.17905 -0.16761 Beta occ. eigenvalues -- -0.16502 -0.15912 Beta virt. eigenvalues -- -0.00958 -0.00161 0.01664 0.02548 0.03901 Beta virt. eigenvalues -- 0.05116 0.05248 0.07259 0.08289 0.09141 Beta virt. eigenvalues -- 0.09747 0.10390 0.11883 0.12581 0.12676 Beta virt. eigenvalues -- 0.13456 0.13772 0.14808 0.15175 0.15347 Beta virt. eigenvalues -- 0.15810 0.16083 0.16337 0.16766 0.17473 Beta virt. eigenvalues -- 0.17833 0.18387 0.19043 0.20587 0.21749 Beta virt. eigenvalues -- 0.22833 0.24422 0.25378 0.27649 0.30703 Beta virt. eigenvalues -- 0.31576 0.32545 0.36001 0.37549 0.40409 Beta virt. eigenvalues -- 0.41879 0.44469 0.45263 0.45968 0.47041 Beta virt. eigenvalues -- 0.48958 0.49574 0.50332 0.51872 0.52787 Beta virt. eigenvalues -- 0.53400 0.54837 0.55482 0.56357 0.57269 Beta virt. eigenvalues -- 0.57633 0.57777 0.58941 0.60157 0.60811 Beta virt. eigenvalues -- 0.63188 0.63833 0.64358 0.65420 0.66062 Beta virt. eigenvalues -- 0.67580 0.68548 0.69273 0.69336 0.69753 Beta virt. eigenvalues -- 0.70345 0.72819 0.73181 0.74990 0.76314 Beta virt. eigenvalues -- 0.77179 0.77282 0.77536 0.78341 0.78678 Beta virt. eigenvalues -- 0.79645 0.81127 0.81950 0.82749 0.82959 Beta virt. eigenvalues -- 0.83872 0.84633 0.85325 0.85627 0.86188 Beta virt. eigenvalues -- 0.86539 0.86606 0.87748 0.88100 0.89005 Beta virt. eigenvalues -- 0.90535 0.90640 0.90967 0.91759 0.92033 Beta virt. eigenvalues -- 0.93625 0.94419 0.95070 0.96962 0.98543 Beta virt. eigenvalues -- 0.98672 1.00287 1.02538 1.03208 1.05349 Beta virt. eigenvalues -- 1.05848 1.08447 1.08752 1.10989 1.12585 Beta virt. eigenvalues -- 1.15875 1.16865 1.19598 1.21096 1.24788 Beta virt. eigenvalues -- 1.28843 1.30069 1.32686 1.33225 1.34904 Beta virt. eigenvalues -- 1.36680 1.39180 1.40162 1.42264 1.43844 Beta virt. eigenvalues -- 1.45591 1.46664 1.48331 1.49381 1.52420 Beta virt. eigenvalues -- 1.52777 1.57799 1.60136 1.64872 1.65661 Beta virt. eigenvalues -- 1.66307 1.67628 1.70652 1.72198 1.72451 Beta virt. eigenvalues -- 1.73868 1.74837 1.75854 1.77301 1.78110 Beta virt. eigenvalues -- 1.78928 1.80711 1.81486 1.83167 1.84502 Beta virt. eigenvalues -- 1.84940 1.86548 1.87044 1.87461 1.89775 Beta virt. eigenvalues -- 1.90062 1.91049 1.92331 1.94525 1.95000 Beta virt. eigenvalues -- 1.97538 1.98947 1.99796 2.01828 2.02966 Beta virt. eigenvalues -- 2.05206 2.06018 2.08463 2.08965 2.11044 Beta virt. eigenvalues -- 2.13418 2.16209 2.17333 2.18460 2.19090 Beta virt. eigenvalues -- 2.20406 2.22072 2.22551 2.24632 2.28769 Beta virt. eigenvalues -- 2.29615 2.30091 2.32807 2.35367 2.36263 Beta virt. eigenvalues -- 2.37738 2.38443 2.39009 2.41515 2.43099 Beta virt. eigenvalues -- 2.45690 2.46044 2.52216 2.52547 2.58395 Beta virt. eigenvalues -- 2.59637 2.61166 2.61733 2.63435 2.64888 Beta virt. eigenvalues -- 2.66628 2.67817 2.70184 2.73797 2.81926 Beta virt. eigenvalues -- 2.86444 2.87247 2.93236 2.94343 2.97228 Beta virt. eigenvalues -- 3.08043 3.12256 3.66576 3.72601 3.85065 Beta virt. eigenvalues -- 3.88061 3.96868 4.01981 4.06720 4.12232 Beta virt. eigenvalues -- 4.15558 4.16994 4.18567 4.22336 4.32641 Beta virt. eigenvalues -- 4.40396 4.45843 4.51477 4.67415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.397880 0.556372 0.269441 -0.033622 -0.001180 -0.000887 2 O 0.556372 8.098323 -0.103145 0.000077 0.013714 -0.001747 3 N 0.269441 -0.103145 7.260804 0.207213 -0.061378 0.003582 4 C -0.033622 0.000077 0.207213 5.184577 0.336307 -0.073439 5 C -0.001180 0.013714 -0.061378 0.336307 4.480586 0.544342 6 O -0.000887 -0.001747 0.003582 -0.073439 0.544342 8.106946 7 N 0.001851 -0.001897 -0.002411 -0.123386 0.224784 -0.092356 8 C 0.007107 0.001267 -0.038905 0.333023 -0.033363 -0.002230 9 C 0.000306 -0.000020 -0.005251 -0.027545 -0.003780 0.000102 10 C -0.000015 0.000000 -0.000148 -0.001113 0.001839 0.000053 11 C 0.000000 0.000000 0.000018 0.000112 0.000060 0.000000 12 N 0.000000 0.000000 0.000000 -0.000002 -0.000001 0.000000 13 H -0.011491 0.002848 0.219342 -0.019706 -0.000793 -0.000069 14 H -0.001807 0.015622 -0.051368 0.361422 -0.040587 0.004968 15 H -0.000747 -0.000558 0.019811 -0.003738 -0.022098 0.003661 16 H -0.000031 0.000006 0.000526 -0.030766 0.004362 -0.000256 17 H 0.000012 -0.000001 0.005119 -0.045003 -0.000222 0.005215 18 H 0.000081 0.000002 -0.000631 -0.010626 -0.000210 -0.000006 19 H 0.000006 0.000000 0.000405 0.003302 -0.000095 -0.000001 20 H -0.000001 0.000000 -0.000038 -0.000057 -0.000078 0.000000 21 H 0.000001 0.000001 0.000021 0.001382 0.000522 -0.000329 22 H 0.000000 0.000000 -0.000005 -0.000020 -0.000054 -0.000022 23 H 0.000000 0.000000 -0.000001 0.000002 -0.000003 0.000000 24 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 27 O 0.000363 -0.000002 -0.022282 -0.000162 0.000009 0.000000 28 C 0.000052 0.000000 0.001137 -0.000008 0.000001 0.000000 29 N 0.000006 0.000000 0.000044 -0.000004 0.000000 0.000000 30 H 0.000000 0.000000 -0.000146 0.000000 0.000000 0.000000 31 H -0.000002 0.000000 -0.000019 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 33 C 0.328772 -0.084434 -0.119505 0.009613 -0.000810 -0.000014 34 C -0.000199 -0.000013 -0.000045 0.007910 -0.032919 -0.013740 35 H -0.025586 0.003378 0.007186 -0.000090 0.000019 0.000000 36 H -0.017885 0.000921 0.001263 -0.000224 -0.000008 0.000000 37 H -0.023019 0.000352 0.001187 -0.000115 0.000068 0.000000 38 H -0.000023 0.000013 -0.000114 0.001540 0.000864 0.029484 39 H 0.000004 0.000000 -0.000021 -0.000225 0.002035 0.000761 40 H 0.000025 0.000017 0.000038 -0.000111 0.001843 0.000600 7 8 9 10 11 12 1 C 0.001851 0.007107 0.000306 -0.000015 0.000000 0.000000 2 O -0.001897 0.001267 -0.000020 0.000000 0.000000 0.000000 3 N -0.002411 -0.038905 -0.005251 -0.000148 0.000018 0.000000 4 C -0.123386 0.333023 -0.027545 -0.001113 0.000112 -0.000002 5 C 0.224784 -0.033363 -0.003780 0.001839 0.000060 -0.000001 6 O -0.092356 -0.002230 0.000102 0.000053 0.000000 0.000000 7 N 7.100158 -0.000656 0.001134 -0.004300 0.000067 0.000001 8 C -0.000656 5.157154 0.324893 -0.031793 -0.007306 0.000264 9 C 0.001134 0.324893 5.196125 0.305802 -0.061656 0.000575 10 C -0.004300 -0.031793 0.305802 5.221718 0.362051 -0.051830 11 C 0.000067 -0.007306 -0.061656 0.362051 5.255890 0.188912 12 N 0.000001 0.000264 0.000575 -0.051830 0.188912 8.791833 13 H -0.000024 -0.003613 -0.002523 -0.000516 -0.000029 0.000000 14 H 0.006590 -0.031130 0.005060 -0.000166 -0.000008 0.000000 15 H 0.291150 -0.000122 0.000898 0.000206 0.000008 0.000001 16 H -0.000211 0.374224 -0.040463 0.005895 0.000446 0.000000 17 H 0.000768 0.362541 -0.056707 -0.011268 0.002519 -0.000037 18 H 0.000188 -0.037498 0.332032 -0.020799 0.005622 -0.000032 19 H 0.000006 -0.034354 0.382647 -0.046863 -0.008301 0.000187 20 H 0.000089 0.005150 -0.021611 0.351192 -0.051791 -0.019057 21 H 0.011200 -0.006800 -0.022993 0.338637 -0.048072 -0.011383 22 H 0.000031 0.003880 0.002649 -0.034055 0.329053 -0.078741 23 H -0.000001 -0.001132 0.004209 -0.038249 0.325664 -0.088324 24 H 0.000000 -0.000047 0.002797 -0.014972 -0.017796 -0.345647 25 H 0.000000 -0.000026 0.000535 0.007029 -0.019315 -0.479118 26 H -0.000004 -0.000085 0.001339 -0.001015 -0.008826 -0.471342 27 O 0.000001 0.000760 -0.008021 0.000262 0.000002 0.000000 28 C 0.000000 -0.000007 -0.000240 -0.000049 -0.000003 0.000000 29 N 0.000000 0.000020 -0.000326 -0.000017 0.000000 0.000000 30 H 0.000000 0.000003 -0.000088 0.000001 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000025 0.000000 0.000000 32 H 0.000000 0.000003 -0.000146 0.000060 0.000002 0.000000 33 C -0.000091 -0.000154 -0.000016 0.000000 0.000000 0.000000 34 C 0.266660 -0.000176 -0.000027 0.000054 0.000002 0.000000 35 H 0.000000 -0.000047 0.000016 -0.000002 0.000000 0.000000 36 H -0.000001 0.000006 0.000000 0.000000 0.000000 0.000000 37 H 0.000070 0.000002 0.000000 0.000000 0.000000 0.000000 38 H -0.040144 -0.000029 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-0.032152 0.312089 0.005871 33 C 0.000000 0.000000 -0.004105 -0.000014 -0.000017 -0.000076 34 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.011511 0.001240 0.000056 0.000198 36 H 0.000000 0.000000 -0.000047 -0.000009 0.000000 0.000007 37 H 0.000000 0.000000 0.000094 -0.000004 0.000001 -0.000001 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000024 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000002 0.000000 0.328772 -0.000199 -0.025586 -0.017885 2 O 0.000000 0.000000 -0.084434 -0.000013 0.003378 0.000921 3 N -0.000019 -0.000001 -0.119505 -0.000045 0.007186 0.001263 4 C 0.000001 0.000000 0.009613 0.007910 -0.000090 -0.000224 5 C 0.000000 0.000000 -0.000810 -0.032919 0.000019 -0.000008 6 O 0.000000 0.000000 -0.000014 -0.013740 0.000000 0.000000 7 N 0.000000 0.000000 -0.000091 0.266660 0.000000 -0.000001 8 C 0.000000 0.000003 -0.000154 -0.000176 -0.000047 0.000006 9 C 0.000000 -0.000146 -0.000016 -0.000027 0.000016 0.000000 10 C -0.000025 0.000060 0.000000 0.000054 -0.000002 0.000000 11 C 0.000000 0.000002 0.000000 0.000002 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000250 -0.000003 -0.001657 0.000028 0.004475 0.000134 14 H 0.000000 0.000000 0.000986 -0.000189 -0.000063 0.000040 15 H -0.000001 0.000000 0.000203 -0.029775 0.000011 0.000007 16 H 0.000000 0.000000 0.000002 0.000007 -0.000001 -0.000001 17 H 0.000000 0.000000 0.000005 -0.000059 0.000000 0.000000 18 H 0.000029 0.000528 0.000015 0.000005 -0.000115 0.000000 19 H -0.000003 0.000030 0.000001 0.000000 -0.000001 0.000000 20 H 0.000025 -0.000062 0.000000 -0.000006 0.000000 0.000000 21 H 0.000002 -0.000002 0.000000 -0.000294 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 23 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 27 O 0.002577 0.002503 -0.004105 0.000000 0.011511 -0.000047 28 C -0.032395 -0.032152 -0.000014 0.000000 0.001240 -0.000009 29 N 0.306854 0.312089 -0.000017 0.000000 0.000056 0.000000 30 H 0.006650 0.005871 -0.000076 0.000000 0.000198 0.000007 31 H 0.438103 -0.038428 0.000002 0.000000 0.000083 0.000000 32 H -0.038428 0.432997 0.000000 0.000000 -0.000003 0.000000 33 C 0.000002 0.000000 5.425600 0.000004 0.317848 0.359133 34 C 0.000000 0.000000 0.000004 5.057412 0.000000 0.000000 35 H 0.000083 -0.000003 0.317848 0.000000 0.556034 -0.020951 36 H 0.000000 0.000000 0.359133 0.000000 -0.020951 0.509266 37 H 0.000000 0.000000 0.354247 0.000002 -0.024821 -0.023299 38 H 0.000000 0.000000 0.000000 0.363243 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.370471 0.000000 0.000000 40 H 0.000000 0.000000 0.000006 0.377990 0.000000 0.000000 37 38 39 40 1 C -0.023019 -0.000023 0.000004 0.000025 2 O 0.000352 0.000013 0.000000 0.000017 3 N 0.001187 -0.000114 -0.000021 0.000038 4 C -0.000115 0.001540 -0.000225 -0.000111 5 C 0.000068 0.000864 0.002035 0.001843 6 O 0.000000 0.029484 0.000761 0.000600 7 N 0.000070 -0.040144 -0.044554 -0.043186 8 C 0.000002 -0.000029 0.000020 -0.000004 9 C 0.000000 -0.000002 0.000004 0.000001 10 C 0.000000 0.000004 0.000141 -0.000005 11 C 0.000000 0.000000 -0.000008 0.000000 12 N 0.000000 0.000000 -0.000003 0.000000 13 H -0.000187 0.000002 0.000001 0.000003 14 H -0.000032 -0.000044 -0.000003 0.000015 15 H -0.000075 0.003258 -0.001047 0.000175 16 H 0.000000 0.000001 0.000000 0.000000 17 H 0.000000 -0.000037 0.000009 -0.000001 18 H -0.000003 0.000000 -0.000004 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000028 -0.000136 0.000043 22 H 0.000000 0.000000 0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000004 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000024 0.000000 27 O 0.000094 0.000000 0.000000 0.000000 28 C -0.000004 0.000000 0.000000 0.000000 29 N 0.000001 0.000000 0.000000 0.000000 30 H -0.000001 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.354247 0.000000 0.000000 0.000006 34 C 0.000002 0.363243 0.370471 0.377990 35 H -0.024821 0.000000 0.000000 0.000000 36 H -0.023299 0.000000 0.000000 0.000000 37 H 0.537337 0.000000 0.000000 -0.000005 38 H 0.000000 0.466657 -0.023871 -0.022539 39 H 0.000000 -0.023871 0.579936 -0.037602 40 H -0.000005 -0.022539 -0.037602 0.545477 Mulliken atomic charges: 1 1 C 0.554216 2 O -0.501095 3 N -0.591721 4 C -0.076517 5 C 0.586223 6 O -0.514618 7 N -0.551527 8 C -0.340840 9 C -0.309709 10 C -0.337743 11 C -0.247318 12 N -0.436255 13 H 0.356016 14 H 0.211488 15 H 0.324919 16 H 0.179295 17 H 0.167205 18 H 0.188678 19 H 0.159563 20 H 0.157259 21 H 0.174340 22 H 0.206234 23 H 0.188154 24 H 0.216318 25 H 0.174358 26 H 0.181184 27 O -0.417326 28 C 0.197840 29 N -0.760707 30 H 0.088441 31 H 0.316297 32 H 0.316717 33 C -0.585542 34 C -0.366344 35 H 0.169625 36 H 0.191649 37 H 0.178199 38 H 0.221763 39 H 0.154065 40 H 0.177218 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.554216 2 O -0.501095 3 N -0.235705 4 C 0.134971 5 C 0.586223 6 O -0.514618 7 N -0.226608 8 C 0.005661 9 C 0.038532 10 C -0.006145 11 C 0.147069 12 N 0.135604 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 O -0.417326 28 C 0.286282 29 N -0.127693 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C -0.046070 34 C 0.186701 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001786 -0.000164 0.000376 -0.000351 0.000077 0.000005 2 O -0.000164 0.000019 0.000026 0.000024 -0.000005 -0.000001 3 N 0.000376 0.000026 0.004960 -0.001496 0.000266 0.000002 4 C -0.000351 0.000024 -0.001496 0.001893 -0.000381 0.000005 5 C 0.000077 -0.000005 0.000266 -0.000381 0.000625 -0.000413 6 O 0.000005 -0.000001 0.000002 0.000005 -0.000413 0.000462 7 N -0.000025 0.000002 -0.000066 0.000083 -0.000110 0.000055 8 C -0.000009 0.000000 0.000017 -0.000741 0.000050 -0.000024 9 C -0.000011 0.000000 -0.000857 0.000428 -0.000203 -0.000005 10 C 0.000003 0.000000 0.000308 -0.000263 0.000144 0.000004 11 C 0.000000 0.000000 0.000016 0.000048 0.000011 0.000001 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000892 0.000024 -0.004403 0.001147 -0.000192 -0.000004 14 H -0.000011 0.000001 0.000003 0.000016 0.000001 -0.000001 15 H 0.000038 -0.000002 0.000151 -0.000150 0.000099 0.000015 16 H -0.000001 0.000000 -0.000066 -0.000135 -0.000007 -0.000001 17 H 0.000002 0.000000 0.000078 0.000277 -0.000006 0.000024 18 H 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0.000008 0.000023 -0.000031 35 H -0.000605 0.000012 -0.000287 0.000048 -0.000005 0.000000 36 H 0.000021 -0.000001 0.000001 0.000000 0.000000 0.000000 37 H -0.000359 0.000026 0.000003 0.000009 -0.000002 0.000000 38 H 0.000000 0.000000 0.000000 -0.000001 -0.000009 0.000007 39 H 0.000000 0.000000 -0.000001 0.000005 0.000012 -0.000010 40 H -0.000001 0.000000 0.000000 0.000003 0.000004 -0.000005 7 8 9 10 11 12 1 C -0.000025 -0.000009 -0.000011 0.000003 0.000000 0.000000 2 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 3 N -0.000066 0.000017 -0.000857 0.000308 0.000016 0.000000 4 C 0.000083 -0.000741 0.000428 -0.000263 0.000048 0.000000 5 C -0.000110 0.000050 -0.000203 0.000144 0.000011 0.000000 6 O 0.000055 -0.000024 -0.000005 0.000004 0.000001 0.000000 7 N 0.000065 -0.000007 0.000038 -0.000054 0.000001 0.000000 8 C -0.000007 0.001746 -0.004819 0.002315 0.002477 0.000092 9 C 0.000038 -0.004819 0.061475 -0.041278 -0.025797 -0.002570 10 C -0.000054 0.002315 -0.041278 0.088607 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28 C -0.000078 0.000025 0.000002 0.000000 0.000002 0.000000 29 N 0.000000 -0.000007 -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000003 0.000023 0.000002 0.000000 0.000000 0.000000 32 H 0.000022 -0.000070 -0.000002 0.000000 -0.000002 -0.000001 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 -0.000021 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 39 H 0.000000 0.000004 0.000108 0.000002 0.000000 0.000004 40 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000139 0.000032 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 -0.000457 0.000186 0.000005 0.000003 4 C 0.000000 -0.000001 0.000028 -0.000007 0.000000 0.000000 5 C 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 C -0.000028 -0.000095 0.000056 -0.000014 0.000000 0.000000 9 C 0.000683 0.001435 -0.000024 0.000113 -0.000022 0.000002 10 C 0.002724 -0.001573 0.000078 -0.000054 0.000010 0.000000 11 C -0.000021 0.010693 0.000003 -0.000003 0.000000 0.000000 12 N -0.789341 -0.782474 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.001870 -0.001015 -0.000074 -0.000028 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000003 -0.000005 0.000002 0.000000 0.000000 16 H 0.000000 0.000001 -0.000019 0.000003 0.000000 0.000000 17 H -0.000048 -0.000201 0.000002 0.000000 0.000000 0.000000 18 H -0.000016 -0.000040 0.001343 -0.000624 0.000097 -0.000003 19 H -0.000040 -0.000027 0.000130 -0.000078 0.000000 0.000000 20 H 0.002651 0.003953 -0.000018 0.000025 -0.000007 0.000000 21 H 0.001685 0.009447 -0.000004 0.000002 -0.000001 0.000000 22 H 0.019636 0.029087 0.000000 0.000000 0.000000 0.000000 23 H 0.033644 0.013155 -0.000001 0.000002 0.000000 0.000000 24 H 0.199418 0.196896 0.000000 0.000000 0.000000 0.000000 25 H 0.558294 0.231390 0.000000 0.000000 0.000000 0.000000 26 H 0.231390 0.543675 0.000000 0.000000 0.000000 0.000000 27 O 0.000000 0.000000 0.174815 -0.088111 -0.002043 -0.000131 28 C 0.000000 0.000000 -0.088111 0.379872 0.009918 0.002715 29 N 0.000000 0.000000 -0.002043 0.009918 -0.018675 0.000022 30 H 0.000000 0.000000 -0.000131 0.002715 0.000022 -0.020989 31 H 0.000000 0.000000 0.002214 -0.016632 -0.006624 -0.000238 32 H 0.000000 0.000000 0.001133 -0.016020 -0.001146 0.000276 33 C 0.000000 0.000000 -0.000434 0.000435 0.000004 0.000002 34 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.001742 -0.001706 -0.000035 -0.000009 36 H 0.000000 0.000000 -0.000004 0.000002 0.000000 0.000000 37 H 0.000000 0.000000 0.000019 -0.000016 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000001 0.000000 0.000134 -0.000001 -0.000605 0.000021 2 O 0.000000 0.000000 0.000036 0.000000 0.000012 -0.000001 3 N -0.000013 0.000004 0.000041 -0.000001 -0.000287 0.000001 4 C 0.000001 0.000000 0.000021 0.000008 0.000048 0.000000 5 C 0.000000 0.000000 -0.000004 0.000023 -0.000005 0.000000 6 O 0.000000 0.000000 0.000000 -0.000031 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 -0.000012 0.000003 0.000000 8 C -0.000001 0.000002 0.000001 0.000000 0.000000 0.000000 9 C 0.000044 -0.000116 -0.000001 0.000001 0.000005 0.000000 10 C -0.000027 0.000067 0.000000 0.000004 -0.000001 0.000000 11 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000175 -0.000060 -0.000309 0.000001 0.000889 -0.000005 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000001 0.000000 0.000005 0.000040 -0.000011 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 18 H -0.000198 0.000309 0.000007 0.000000 -0.000042 0.000000 19 H -0.000003 0.000022 0.000000 0.000000 0.000000 0.000000 20 H 0.000023 -0.000070 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 -0.000002 0.000000 -0.000021 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 27 O 0.002214 0.001133 -0.000434 0.000000 0.001742 -0.000004 28 C -0.016632 -0.016020 0.000435 0.000000 -0.001706 0.000002 29 N -0.006624 -0.001146 0.000004 0.000000 -0.000035 0.000000 30 H -0.000238 0.000276 0.000002 0.000000 -0.000009 0.000000 31 H 0.058795 -0.016677 -0.000018 0.000000 0.000117 0.000000 32 H -0.016677 0.050297 0.000001 0.000000 -0.000008 0.000000 33 C -0.000018 0.000001 0.003135 0.000000 -0.001794 0.000035 34 C 0.000000 0.000000 0.000000 0.000622 0.000000 0.000000 35 H 0.000117 -0.000008 -0.001794 0.000000 0.001748 -0.000034 36 H 0.000000 0.000000 0.000035 0.000000 -0.000034 -0.000031 37 H 0.000001 0.000000 -0.000813 0.000000 0.000474 -0.000022 38 H 0.000000 0.000000 0.000000 0.000014 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000376 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 -0.000197 0.000000 0.000000 37 38 39 40 1 C -0.000359 0.000000 0.000000 -0.000001 2 O 0.000026 0.000000 0.000000 0.000000 3 N 0.000003 0.000000 -0.000001 0.000000 4 C 0.000009 -0.000001 0.000005 0.000003 5 C -0.000002 -0.000009 0.000012 0.000004 6 O 0.000000 0.000007 -0.000010 -0.000005 7 N 0.000002 0.000005 -0.000006 0.000008 8 C 0.000000 0.000000 -0.000001 0.000000 9 C 0.000000 0.000000 0.000006 0.000000 10 C 0.000000 0.000000 -0.000038 -0.000001 11 C 0.000000 0.000000 -0.000001 0.000000 12 N 0.000000 0.000000 -0.000002 0.000000 13 H 0.000073 0.000000 0.000001 0.000001 14 H 0.000000 0.000000 0.000000 0.000000 15 H -0.000004 0.000002 -0.000048 -0.000026 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000001 0.000000 18 H -0.000001 0.000000 -0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000004 0.000000 21 H 0.000000 -0.000002 0.000108 0.000004 22 H 0.000000 0.000000 0.000002 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000004 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000021 0.000000 27 O 0.000019 0.000000 0.000000 0.000000 28 C -0.000016 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000001 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C -0.000813 0.000000 0.000000 0.000000 34 C 0.000000 0.000014 -0.000376 -0.000197 35 H 0.000474 0.000000 0.000000 0.000000 36 H -0.000022 0.000000 0.000000 0.000000 37 H 0.000843 0.000000 0.000000 0.000000 38 H 0.000000 -0.000004 -0.000011 -0.000008 39 H 0.000000 -0.000011 0.000348 0.000098 40 H 0.000000 -0.000008 0.000098 0.000158 Mulliken atomic spin densities: 1 1 C -0.000064 2 O -0.000003 3 N 0.000037 4 C 0.000272 5 C -0.000052 6 O 0.000064 7 N -0.000041 8 C -0.000015 9 C 0.009429 10 C 0.001941 11 C 0.032935 12 N -0.175964 13 H 0.001505 14 H 0.000008 15 H -0.000027 16 H 0.000312 17 H -0.000214 18 H 0.001359 19 H -0.000372 20 H 0.007063 21 H 0.006688 22 H 0.013882 23 H 0.017513 24 H 0.203313 25 H 0.260631 26 H 0.255339 27 O 0.092045 28 C 0.269025 29 N -0.018569 30 H -0.018379 31 H 0.020938 32 H 0.018008 33 C 0.000483 34 C 0.000071 35 H 0.000501 36 H -0.000039 37 H 0.000233 38 H -0.000007 39 H 0.000112 40 H 0.000038 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 5526.0228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.9450 Y= 6.5795 Z= 4.3516 Tot= 11.9264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5457 YY= -120.2882 ZZ= -97.4262 XY= 6.9382 XZ= -3.7765 YZ= -6.1038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2076 YY= -19.5348 ZZ= 3.3272 XY= 6.9382 XZ= -3.7765 YZ= -6.1038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 116.9750 YYY= 81.8131 ZZZ= 9.6856 XYY= 34.9018 XXY= 41.8333 XXZ= 18.6727 XZZ= -3.5576 YZZ= 4.2753 YYZ= 41.2188 XYZ= -2.0860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3081.7144 YYYY= -2875.3796 ZZZZ= -644.7606 XXXY= 119.8180 XXXZ= 20.6717 YYYX= 10.5136 YYYZ= -53.1865 ZZZX= -12.9612 ZZZY= 24.1318 XXYY= -1142.8018 XXZZ= -698.8471 YYZZ= -547.6005 XXYZ= -2.9111 YYXZ= -12.8507 ZZXY= -12.9208 N-N= 1.330697637339D+03 E-N=-4.619127050211D+03 KE= 8.327822305482D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00003 0.03237 0.01155 0.01080 2 O(17) 0.00001 -0.00888 -0.00317 -0.00296 3 N(14) 0.00080 0.25977 0.09269 0.08665 4 C(13) 0.00000 -0.00121 -0.00043 -0.00040 5 C(13) -0.00001 -0.00638 -0.00228 -0.00213 6 O(17) 0.00002 -0.01018 -0.00363 -0.00340 7 N(14) 0.00001 0.00430 0.00154 0.00144 8 C(13) -0.00036 -0.40320 -0.14387 -0.13449 9 C(13) 0.01329 14.93656 5.32973 4.98230 10 C(13) 0.01419 15.95471 5.69304 5.32192 11 C(13) 0.01348 15.15605 5.40806 5.05551 12 N(14) 0.84141 271.86390 97.00780 90.68404 13 H(1) 0.00007 0.29202 0.10420 0.09741 14 H(1) 0.00002 0.08458 0.03018 0.02821 15 H(1) 0.00000 0.00445 0.00159 0.00149 16 H(1) 0.00029 1.28470 0.45841 0.42853 17 H(1) 0.00008 0.35619 0.12710 0.11881 18 H(1) -0.00024 -1.05083 -0.37496 -0.35052 19 H(1) -0.00021 -0.91953 -0.32811 -0.30672 20 H(1) 0.00025 1.11570 0.39811 0.37216 21 H(1) -0.00015 -0.67173 -0.23969 -0.22406 22 H(1) -0.00143 -6.39572 -2.28215 -2.13338 23 H(1) -0.00139 -6.22771 -2.22220 -2.07734 24 H(1) 0.00414 18.48437 6.59568 6.16572 25 H(1) 0.00638 28.51922 10.17637 9.51299 26 H(1) 0.00592 26.47357 9.44643 8.83063 27 O(17) 0.01390 -8.42476 -3.00616 -2.81020 28 C(13) 0.01961 22.04900 7.86763 7.35476 29 N(14) -0.01388 -4.48528 -1.60046 -1.49613 30 H(1) -0.00553 -24.73158 -8.82484 -8.24957 31 H(1) 0.00902 40.33592 14.39286 13.45461 32 H(1) 0.00847 37.84534 13.50416 12.62385 33 C(13) 0.00041 0.46388 0.16552 0.15473 34 C(13) 0.00008 0.09079 0.03240 0.03028 35 H(1) -0.00004 -0.17456 -0.06229 -0.05823 36 H(1) -0.00001 -0.05319 -0.01898 -0.01774 37 H(1) 0.00003 0.15055 0.05372 0.05022 38 H(1) 0.00000 -0.00385 -0.00137 -0.00128 39 H(1) 0.00000 0.01104 0.00394 0.00368 40 H(1) 0.00000 0.01358 0.00484 0.00453 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000490 0.001237 -0.000747 2 Atom -0.000232 0.000697 -0.000465 3 Atom -0.000678 0.002389 -0.001711 4 Atom 0.000579 0.000334 -0.000913 5 Atom 0.000440 0.000395 -0.000835 6 Atom 0.000011 0.000546 -0.000557 7 Atom 0.000378 0.000317 -0.000695 8 Atom 0.001374 -0.000548 -0.000826 9 Atom 0.004041 -0.005812 0.001772 10 Atom -0.000953 -0.007201 0.008154 11 Atom 0.000500 -0.018764 0.018265 12 Atom 0.045489 -0.048019 0.002530 13 Atom -0.000927 0.004436 -0.003509 14 Atom 0.000091 0.000346 -0.000437 15 Atom 0.000584 0.000193 -0.000777 16 Atom 0.000492 -0.000432 -0.000061 17 Atom 0.000945 -0.000293 -0.000652 18 Atom 0.005134 -0.002046 -0.003088 19 Atom 0.002287 -0.001647 -0.000640 20 Atom 0.004968 -0.000184 -0.004784 21 Atom 0.003301 0.001379 -0.004681 22 Atom 0.000167 0.001825 -0.001992 23 Atom 0.001433 0.001689 -0.003122 24 Atom -0.004544 0.000581 0.003963 25 Atom -0.000924 -0.001948 0.002871 26 Atom -0.016592 0.031689 -0.015097 27 Atom 0.018020 -0.093885 0.075865 28 Atom 0.014486 -0.055072 0.040586 29 Atom -0.001700 -0.000459 0.002159 30 Atom 0.013696 -0.007425 -0.006271 31 Atom -0.002168 -0.002207 0.004376 32 Atom -0.000123 0.000513 -0.000390 33 Atom -0.000417 0.001605 -0.001188 34 Atom 0.000158 0.000304 -0.000463 35 Atom -0.000344 0.002217 -0.001873 36 Atom 0.000171 0.000549 -0.000719 37 Atom -0.000102 0.000601 -0.000499 38 Atom 0.000000 0.000465 -0.000464 39 Atom 0.000098 0.000291 -0.000389 40 Atom 0.000044 0.000222 -0.000266 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000341 0.000048 0.000213 2 Atom 0.000171 -0.000021 -0.000041 3 Atom -0.000621 -0.000021 0.000522 4 Atom -0.000336 -0.000127 0.000551 5 Atom 0.000425 0.000129 0.000102 6 Atom 0.000531 0.000045 0.000032 7 Atom 0.000268 -0.000065 -0.000276 8 Atom -0.000054 0.000762 0.000700 9 Atom -0.000723 0.007792 0.000145 10 Atom -0.000582 -0.003851 0.001287 11 Atom -0.000270 0.023155 -0.000451 12 Atom -0.003210 0.063158 0.004400 13 Atom -0.003449 -0.000008 -0.000600 14 Atom 0.000025 0.000185 0.000543 15 Atom 0.000059 -0.000071 -0.000515 16 Atom -0.000355 0.000204 0.000707 17 Atom 0.000533 0.001057 0.000860 18 Atom -0.002888 0.000474 -0.000115 19 Atom -0.001107 0.000636 -0.000746 20 Atom 0.001327 0.001753 0.002112 21 Atom -0.000728 0.000255 0.000003 22 Atom -0.003663 0.003284 0.000519 23 Atom 0.003322 0.002474 -0.001589 24 Atom -0.012191 -0.017271 0.014910 25 Atom 0.012849 -0.019738 -0.014958 26 Atom -0.001092 -0.002312 -0.006177 27 Atom 0.172430 -0.263668 -0.197657 28 Atom 0.136417 -0.193694 -0.146809 29 Atom 0.002082 0.006736 0.003974 30 Atom -0.010791 0.006532 -0.014791 31 Atom 0.000656 0.002831 0.002620 32 Atom 0.003003 0.003380 0.003063 33 Atom 0.001073 -0.000088 0.000134 34 Atom 0.000466 -0.000133 -0.000327 35 Atom 0.002473 -0.000916 -0.001167 36 Atom 0.000960 0.000168 0.000222 37 Atom 0.000597 -0.000191 -0.000336 38 Atom 0.000411 -0.000088 -0.000203 39 Atom 0.000591 -0.000390 -0.000617 40 Atom 0.000250 -0.000149 -0.000315 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.103 -0.037 -0.034 -0.0527 -0.0966 0.9939 1 C(13) Bbb -0.0006 -0.074 -0.027 -0.025 0.9811 -0.1904 0.0335 Bcc 0.0013 0.178 0.063 0.059 0.1860 0.9769 0.1049 Baa -0.0005 0.034 0.012 0.011 0.0730 0.0241 0.9970 2 O(17) Bbb -0.0003 0.019 0.007 0.006 0.9816 -0.1784 -0.0676 Bcc 0.0007 -0.053 -0.019 -0.018 0.1762 0.9837 -0.0367 Baa -0.0018 -0.069 -0.024 -0.023 -0.0559 -0.1322 0.9896 3 N(14) Bbb -0.0008 -0.031 -0.011 -0.010 0.9808 0.1784 0.0793 Bcc 0.0026 0.099 0.035 0.033 -0.1870 0.9750 0.1197 Baa -0.0011 -0.150 -0.054 -0.050 -0.0001 -0.3541 0.9352 4 C(13) Bbb 0.0002 0.027 0.010 0.009 0.6888 0.6780 0.2567 Bcc 0.0009 0.124 0.044 0.041 0.7250 -0.6442 -0.2439 Baa -0.0009 -0.114 -0.041 -0.038 -0.0814 -0.0538 0.9952 5 C(13) Bbb 0.0000 -0.001 0.000 0.000 -0.6855 0.7279 -0.0167 Bcc 0.0009 0.115 0.041 0.038 0.7235 0.6836 0.0962 Baa -0.0006 0.041 0.014 0.014 -0.0933 0.0156 0.9955 6 O(17) Bbb -0.0003 0.023 0.008 0.008 0.8461 -0.5259 0.0875 Bcc 0.0009 -0.063 -0.023 -0.021 0.5249 0.8504 0.0358 Baa -0.0008 -0.030 -0.011 -0.010 -0.0025 0.2474 0.9689 7 N(14) Bbb 0.0001 0.004 0.001 0.001 0.7132 -0.6787 0.1751 Bcc 0.0007 0.025 0.009 0.008 0.7009 0.6915 -0.1747 Baa -0.0015 -0.207 -0.074 -0.069 -0.2175 -0.5708 0.7917 8 C(13) Bbb -0.0001 -0.011 -0.004 -0.004 -0.2429 0.8173 0.5225 Bcc 0.0016 0.218 0.078 0.073 0.9454 0.0786 0.3164 Baa -0.0061 -0.821 -0.293 -0.274 0.3134 0.8920 -0.3258 9 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.5738 0.4512 0.6835 Bcc 0.0108 1.448 0.517 0.483 0.7567 -0.0273 0.6532 Baa -0.0073 -0.982 -0.351 -0.328 0.0482 0.9963 -0.0709 10 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.9380 -0.0208 0.3461 Bcc 0.0097 1.299 0.464 0.433 -0.3433 0.0832 0.9355 Baa -0.0188 -2.519 -0.899 -0.840 -0.0024 0.9999 0.0137 11 C(13) Bbb -0.0154 -2.069 -0.738 -0.690 0.8241 0.0098 -0.5664 Bcc 0.0342 4.588 1.637 1.530 0.5665 -0.0099 0.8240 Baa -0.0514 -1.983 -0.708 -0.662 0.3087 0.8482 -0.4305 12 N(14) Bbb -0.0393 -1.516 -0.541 -0.506 -0.4937 0.5297 0.6897 Bcc 0.0907 3.499 1.248 1.167 0.8130 -0.0003 0.5822 Baa -0.0036 -1.927 -0.688 -0.643 0.2120 0.1627 0.9636 13 H(1) Bbb -0.0025 -1.356 -0.484 -0.452 0.8740 0.4096 -0.2614 Bcc 0.0062 3.283 1.171 1.095 -0.4372 0.8976 -0.0554 Baa -0.0007 -0.397 -0.142 -0.132 -0.1826 -0.4357 0.8814 14 H(1) Bbb 0.0001 0.052 0.019 0.018 0.9638 -0.2563 0.0730 Bcc 0.0006 0.344 0.123 0.115 0.1941 0.8628 0.4667 Baa -0.0010 -0.534 -0.191 -0.178 0.0265 0.3947 0.9184 15 H(1) Bbb 0.0004 0.204 0.073 0.068 -0.3751 0.8556 -0.3568 Bcc 0.0006 0.330 0.118 0.110 0.9266 0.3350 -0.1707 Baa -0.0011 -0.577 -0.206 -0.193 0.2499 0.7720 -0.5845 16 H(1) Bbb 0.0005 0.247 0.088 0.082 0.3600 0.4863 0.7962 Bcc 0.0006 0.330 0.118 0.110 0.8989 -0.4094 -0.1564 Baa -0.0015 -0.790 -0.282 -0.264 -0.2561 -0.4890 0.8339 17 H(1) Bbb -0.0004 -0.189 -0.067 -0.063 -0.5543 0.7810 0.2878 Bcc 0.0018 0.979 0.349 0.327 0.7919 0.3885 0.4710 Baa -0.0031 -1.677 -0.598 -0.559 -0.2155 -0.4778 0.8516 18 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.2573 0.8135 0.5215 Bcc 0.0062 3.296 1.176 1.099 0.9420 -0.3315 0.0523 Baa -0.0022 -1.154 -0.412 -0.385 0.1732 0.9113 0.3736 19 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 -0.3151 -0.3081 0.8976 Bcc 0.0028 1.478 0.527 0.493 0.9331 -0.2732 0.2338 Baa -0.0057 -3.061 -1.092 -1.021 -0.1126 -0.3296 0.9374 20 H(1) Bbb 0.0000 -0.016 -0.006 -0.005 -0.3359 0.9005 0.2763 Bcc 0.0058 3.078 1.098 1.027 0.9351 0.2837 0.2121 Baa -0.0047 -2.502 -0.893 -0.834 -0.0323 -0.0044 0.9995 21 H(1) Bbb 0.0011 0.606 0.216 0.202 0.3170 0.9483 0.0144 Bcc 0.0036 1.896 0.676 0.632 0.9479 -0.3173 0.0293 Baa -0.0054 -2.886 -1.030 -0.963 -0.6402 -0.3724 0.6719 22 H(1) Bbb 0.0002 0.116 0.041 0.039 0.3695 0.6175 0.6944 Bcc 0.0052 2.770 0.989 0.924 -0.6735 0.6928 -0.2578 Baa -0.0054 -2.895 -1.033 -0.966 -0.4756 0.3973 0.7848 23 H(1) Bbb 0.0005 0.263 0.094 0.088 0.5105 -0.6019 0.6141 Bcc 0.0049 2.632 0.939 0.878 0.7164 0.6927 0.0834 Baa -0.0181 -9.655 -3.445 -3.221 0.8021 0.0483 0.5953 24 H(1) Bbb -0.0120 -6.389 -2.280 -2.131 0.2938 0.8359 -0.4636 Bcc 0.0301 16.044 5.725 5.352 -0.5200 0.5468 0.6562 Baa -0.0189 -10.083 -3.598 -3.363 0.7120 0.0763 0.6980 25 H(1) Bbb -0.0133 -7.091 -2.530 -2.365 -0.3982 0.8626 0.3120 Bcc 0.0322 17.174 6.128 5.729 -0.5783 -0.5001 0.6445 Baa -0.0187 -9.983 -3.562 -3.330 0.7561 0.0957 0.6474 26 H(1) Bbb -0.0138 -7.359 -2.626 -2.455 -0.6543 0.0863 0.7513 Bcc 0.0325 17.342 6.188 5.785 -0.0160 0.9917 -0.1279 Baa -0.2242 16.224 5.789 5.412 0.0929 0.7921 0.6033 27 O(17) Bbb -0.2166 15.674 5.593 5.228 0.7965 -0.4227 0.4323 Bcc 0.4408 -31.899 -11.382 -10.640 -0.5975 -0.4404 0.6701 Baa -0.1666 -22.362 -7.979 -7.459 0.7016 0.0745 0.7086 28 C(13) Bbb -0.1602 -21.496 -7.670 -7.170 -0.3775 0.8823 0.2810 Bcc 0.3268 43.858 15.650 14.629 -0.6043 -0.4647 0.6472 Baa -0.0069 -0.265 -0.095 -0.089 0.7625 0.1432 -0.6310 29 N(14) Bbb -0.0024 -0.092 -0.033 -0.031 -0.3679 0.8982 -0.2407 Bcc 0.0093 0.357 0.127 0.119 0.5323 0.4156 0.7375 Baa -0.0220 -11.735 -4.187 -3.914 0.1051 0.7458 0.6579 30 H(1) Bbb -0.0015 -0.799 -0.285 -0.266 -0.6098 -0.4742 0.6350 Bcc 0.0235 12.534 4.472 4.181 0.7855 -0.4679 0.4050 Baa -0.0034 -1.835 -0.655 -0.612 0.6890 0.5742 -0.4422 31 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 -0.6484 0.7610 -0.0220 Bcc 0.0063 3.351 1.196 1.118 0.3238 0.3019 0.8967 Baa -0.0037 -1.948 -0.695 -0.650 -0.6494 -0.0874 0.7554 32 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 -0.4988 0.7988 -0.3364 Bcc 0.0063 3.362 1.200 1.122 0.5740 0.5952 0.5623 Baa -0.0012 -0.166 -0.059 -0.056 0.3099 -0.1609 0.9371 33 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.8648 -0.3618 -0.3481 Bcc 0.0021 0.278 0.099 0.093 0.3951 0.9183 0.0270 Baa -0.0006 -0.079 -0.028 -0.026 -0.0698 0.3756 0.9241 34 C(13) Bbb -0.0002 -0.028 -0.010 -0.009 0.7923 -0.5420 0.2801 Bcc 0.0008 0.106 0.038 0.035 0.6062 0.7517 -0.2598 Baa -0.0023 -1.228 -0.438 -0.410 0.4170 0.0065 0.9089 35 H(1) Bbb -0.0018 -0.952 -0.340 -0.318 0.7519 -0.5642 -0.3410 Bcc 0.0041 2.180 0.778 0.727 0.5105 0.8256 -0.2401 Baa -0.0008 -0.404 -0.144 -0.135 -0.0209 -0.1524 0.9881 36 H(1) Bbb -0.0006 -0.329 -0.118 -0.110 0.7771 -0.6243 -0.0799 Bcc 0.0014 0.733 0.262 0.245 0.6291 0.7662 0.1315 Baa -0.0006 -0.318 -0.113 -0.106 0.1177 0.2134 0.9698 37 H(1) Bbb -0.0004 -0.237 -0.084 -0.079 0.8685 -0.4956 0.0037 Bcc 0.0010 0.555 0.198 0.185 0.4814 0.8419 -0.2437 Baa -0.0005 -0.270 -0.096 -0.090 0.0053 0.2028 0.9792 38 H(1) Bbb -0.0002 -0.127 -0.045 -0.042 0.8709 -0.4822 0.0952 Bcc 0.0007 0.397 0.142 0.132 0.4915 0.8523 -0.1791 Baa -0.0008 -0.403 -0.144 -0.135 0.0702 0.4770 0.8761 39 H(1) Bbb -0.0004 -0.203 -0.072 -0.068 0.8236 -0.5233 0.2189 Bcc 0.0011 0.606 0.216 0.202 0.5629 0.7062 -0.4296 Baa -0.0004 -0.225 -0.080 -0.075 0.0649 0.4184 0.9059 40 H(1) Bbb -0.0001 -0.065 -0.023 -0.022 0.8626 -0.4799 0.1599 Bcc 0.0005 0.291 0.104 0.097 0.5016 0.7711 -0.3921 --------------------------------------------------------------------------------- Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030882745 0.009854009 0.031773134 2 8 -0.001907388 -0.005250896 -0.006290375 3 7 0.036943607 -0.003176507 0.006132469 4 6 -0.029433600 0.011403497 -0.011577264 5 6 0.001485551 -0.031119434 0.023078488 6 8 0.008495824 0.008468023 -0.001509583 7 7 0.014056518 0.033641190 0.019302196 8 6 0.003623263 -0.007502726 -0.005932942 9 6 0.009301539 0.026998206 0.002935651 10 6 -0.001848108 -0.023830807 0.003242083 11 6 -0.033743951 -0.000149835 -0.001421103 12 7 -0.016565783 -0.026579946 0.007778498 13 1 -0.003101727 -0.010008530 -0.022677956 14 1 -0.005050648 -0.007673368 0.019183231 15 1 -0.008220590 0.000878851 -0.010706569 16 1 0.000401293 -0.022505801 0.003645062 17 1 0.017654932 -0.000494907 0.018981552 18 1 -0.014448023 0.000735866 -0.017717666 19 1 0.004487971 -0.016046825 -0.015844873 20 1 -0.001920945 0.011253145 -0.021374196 21 1 -0.006110837 0.018685895 0.011831430 22 1 0.009664989 -0.004629366 0.018525291 23 1 0.009757698 -0.014725751 -0.013670458 24 1 -0.014770494 0.027080275 -0.039745976 25 1 0.053706642 -0.016852771 -0.015692320 26 1 0.006834711 0.036693696 0.043176922 27 8 0.009910622 -0.001258577 0.057911231 28 6 -0.020037867 -0.034570624 0.009327354 29 7 0.018910594 0.044666485 -0.045063123 30 1 -0.018668312 -0.026497202 -0.005645362 31 1 0.000314094 0.016382706 -0.005702587 32 1 0.009240879 0.003327549 -0.014404107 33 6 0.008990938 -0.000255963 -0.006682365 34 6 -0.006422565 -0.000356853 -0.013806780 35 1 -0.006590273 -0.001767896 -0.001925321 36 1 -0.001714768 0.001612875 -0.000455802 37 1 -0.001845817 -0.001576785 0.001233918 38 1 -0.001531993 -0.003678759 -0.003231425 39 1 0.000546796 0.004833517 0.001298639 40 1 0.000487973 0.003994342 0.001721004 ------------------------------------------------------------------- Cartesian Forces: Max 0.057911231 RMS 0.017840801 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.006290( 1) 3 N 1 0.038155( 2) 2 0.004106( 40) 4 C 3 0.000981( 3) 1 0.013618( 41) 2 -0.007109( 78) 0 5 C 4 0.023695( 4) 3 0.028408( 42) 1 0.000860( 79) 0 6 O 5 0.001158( 5) 4 0.019657( 43) 3 0.024131( 80) 0 7 N 5 0.035879( 6) 4 0.018174( 44) 3 -0.006611( 81) 0 8 C 4 0.035514( 7) 3 0.003331( 45) 1 -0.001772( 82) 0 9 C 8 0.041801( 8) 4 -0.005845( 46) 3 0.015441( 83) 0 10 C 9 0.009213( 9) 8 0.016418( 47) 4 -0.009070( 84) 0 11 C 10 0.013699( 10) 9 0.003725( 48) 8 -0.000793( 85) 0 12 N 11 0.034323( 11) 10 0.027670( 49) 9 0.005804( 86) 0 13 H 3 0.021911( 12) 1 -0.004533( 50) 2 -0.018987( 87) 0 14 H 4 0.019574( 13) 3 0.001711( 51) 8 -0.016135( 88) 0 15 H 7 0.012940( 14) 5 0.003202( 52) 6 0.005827( 89) 0 16 H 8 0.022556( 15) 4 -0.001530( 53) 9 -0.006304( 90) 0 17 H 8 0.023741( 16) 4 -0.006217( 54) 9 0.019249( 91) 0 18 H 9 0.019779( 17) 8 0.019090( 55) 10 -0.012535( 92) 0 19 H 9 0.022240( 18) 8 0.009013( 56) 10 0.007203( 93) 0 20 H 10 0.024122( 19) 9 0.003478( 57) 11 0.002924( 94) 0 21 H 10 0.022544( 20) 9 0.004285( 58) 11 -0.007098( 95) 0 22 H 11 0.020149( 21) 10 0.014076( 59) 12 -0.003609( 96) 0 23 H 11 0.021542( 22) 10 0.008918( 60) 12 0.007484( 97) 0 24 H 12 0.050080( 23) 11 0.007766( 61) 10 -0.004499( 98) 0 25 H 12 0.058237( 24) 11 0.009067( 62) 10 -0.000682( 99) 0 26 H 12 0.056986( 25) 11 0.005448( 63) 10 -0.002286( 100) 0 27 O 3 0.002626( 26) 1 0.006656( 64) 2 0.016007( 101) 0 28 C 27 0.061928( 27) 3 -0.000371( 65) 1 -0.000547( 102) 0 29 N 28 0.095914( 28) 27 0.000942( 66) 3 -0.001707( 103) 0 30 H 28 0.032213( 29) 27 -0.012685( 67) 29 -0.004115( 104) 0 31 H 29 0.014777( 30) 28 0.016309( 68) 27 0.004703( 105) 0 32 H 29 0.014975( 31) 28 0.016101( 69) 27 0.004343( 106) 0 33 C 1 0.004920( 32) 3 -0.004124( 70) 4 0.006981( 107) 0 34 C 7 -0.003346( 33) 5 0.027501( 71) 4 -0.003126( 108) 0 35 H 33 0.000356( 34) 1 0.014025( 72) 3 0.004222( 109) 0 36 H 33 -0.000435( 35) 1 0.004283( 73) 3 0.002254( 110) 0 37 H 33 -0.000036( 36) 1 0.001841( 74) 3 -0.005061( 111) 0 38 H 34 -0.002874( 37) 7 -0.008801( 75) 5 -0.000738( 112) 0 39 H 34 0.002317( 38) 7 0.009123( 76) 5 0.001665( 113) 0 40 H 34 0.001614( 39) 7 0.008429( 77) 5 -0.000649( 114) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.095914495 RMS 0.019899520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00919 0.01335 0.01956 0.03837 0.07935 Eigenvalues --- 0.08484 0.10603 0.10781 0.11020 0.12167 Eigenvalues --- 0.13693 0.13693 0.13835 0.13835 0.13907 Eigenvalues --- 0.13911 0.13986 0.16000 0.17267 0.17294 Eigenvalues --- 0.17822 0.18498 0.19187 0.19879 0.19879 Eigenvalues --- 0.21998 0.24275 0.24656 0.24778 0.25003 Eigenvalues --- 0.25390 0.25735 0.27188 0.28275 0.28803 Eigenvalues --- 0.29959 0.30064 0.30643 0.31984 0.31987 Eigenvalues --- 0.32517 0.32729 0.32767 0.33682 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.34503 Eigenvalues --- 0.34684 0.35718 0.35835 0.36365 0.36830 Eigenvalues --- 0.37138 0.37166 0.37168 0.37174 0.37243 Eigenvalues --- 0.37245 0.37256 0.37256 0.37258 0.37301 Eigenvalues --- 0.38141 0.38590 0.39918 0.39918 0.40383 Eigenvalues --- 0.40383 0.40664 0.40673 0.42373 0.42636 Eigenvalues --- 0.43302 0.44120 0.47545 0.47587 0.47595 Eigenvalues --- 0.47658 0.47670 0.47741 0.47742 0.48000 Eigenvalues --- 0.52336 0.53121 0.53121 0.58086 0.58715 Eigenvalues --- 0.61170 0.70639 0.74971 0.76599 0.83980 Eigenvalues --- 0.87650 0.937851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.06194266D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 1.88916 0.02191 0.00000 0.03145 0.03145 1.92062 R3 2.02285 0.01957 0.00000 0.03466 0.03466 2.05751 R4 1.89073 0.01294 0.00000 0.01862 0.01862 1.90935 R6 2.02181 0.02256 0.00000 0.03988 0.03988 2.06170 R7 2.02178 0.02374 0.00000 0.04198 0.04198 2.06376 R8 2.02294 0.01978 0.00000 0.03503 0.03503 2.05797 R9 2.02163 0.02224 0.00000 0.03931 0.03931 2.06094 R10 2.02094 0.02412 0.00000 0.04260 0.04260 2.06354 R11 2.02339 0.02254 0.00000 0.03996 0.03996 2.06335 R12 2.02163 0.02015 0.00000 0.03562 0.03562 2.05724 R13 2.02159 0.02154 0.00000 0.03808 0.03808 2.05967 R14 1.89127 0.05008 0.00000 0.07215 0.07215 1.96342 R15 1.89005 0.05824 0.00000 0.08373 0.08373 1.97377 R16 1.88992 0.05699 0.00000 0.08191 0.08191 1.97184 V2 2.11649 -0.00453 0.00000 -0.01202 -0.01202 2.10447 V3 1.84201 0.00171 0.00000 -0.00065 -0.00065 1.84136 V4 2.09495 0.00320 0.00000 -0.01326 -0.01326 2.08169 V6 1.86770 -0.00153 0.00000 -0.00984 -0.00984 1.85785 V7 1.86765 -0.00622 0.00000 -0.01289 -0.01289 1.85476 V8 1.90156 0.01909 0.00000 0.04016 0.04016 1.94171 V9 1.90107 0.00901 0.00000 0.00594 0.00594 1.90701 V10 1.90347 0.00348 0.00000 0.00245 0.00245 1.90593 V11 1.90326 0.00428 0.00000 0.00824 0.00824 1.91150 V12 1.91045 0.01408 0.00000 0.02671 0.02671 1.93717 V13 1.91019 0.00892 0.00000 0.01257 0.01257 1.92276 V14 1.91158 0.00777 0.00000 0.01497 0.01497 1.92655 V15 1.91134 0.00907 0.00000 0.01880 0.01880 1.93014 V16 1.91166 0.00545 0.00000 0.01021 0.01021 1.92188 D2 3.22713 -0.01899 0.00000 -0.04922 -0.04922 3.17791 D3 4.26080 -0.01614 0.00000 -0.03132 -0.03132 4.22949 D4 3.17553 0.00583 0.00000 0.02470 0.02470 3.20023 D6 4.14509 -0.00630 0.00000 0.00104 0.00104 4.14613 D7 2.14000 0.01925 0.00000 0.04955 0.04955 2.18955 D8 4.17790 -0.01253 0.00000 -0.03413 -0.03413 4.14376 D9 2.10531 0.00720 0.00000 0.00536 0.00536 2.11066 D10 2.10334 0.00292 0.00000 0.00034 0.00034 2.10368 D11 4.18047 -0.00710 0.00000 -0.01997 -0.01997 4.16050 D12 2.09318 -0.00361 0.00000 0.00071 0.00071 2.09388 D13 4.18848 0.00748 0.00000 0.01530 0.01530 4.20378 D14 -0.59080 -0.00450 0.00000 -0.02010 -0.02010 -0.61090 D15 3.59814 -0.00068 0.00000 -0.01494 -0.01494 3.58320 D16 1.50236 -0.00229 0.00000 -0.01783 -0.01783 1.48453 XR2 2.35838 -0.00629 0.00000 -0.00547 -0.00547 2.35290 XR3 2.51972 0.03816 0.00000 0.04577 0.04577 2.56549 XR4 2.79790 0.00098 0.00000 0.00185 0.00185 2.79974 XR5 2.86699 0.02370 0.00000 0.04904 0.04904 2.91603 XR6 2.34035 0.00116 0.00000 0.00097 0.00097 2.34132 XR7 2.52488 0.03588 0.00000 0.04345 0.04345 2.56833 XR8 2.82763 0.03551 0.00000 0.06968 0.06968 2.89731 XR9 2.82830 0.04180 0.00000 0.08209 0.08209 2.91039 XR10 2.91542 0.00921 0.00000 0.02031 0.02031 2.93573 XR11 2.88045 0.01370 0.00000 0.02886 0.02886 2.90931 XR12 2.77641 0.03432 0.00000 0.06264 0.06264 2.83905 XV3 2.12614 0.00411 0.00000 0.00955 0.00955 2.13569 XV4 2.04711 0.01362 0.00000 0.01956 0.01956 2.06667 XV5 1.90624 0.02841 0.00000 0.04460 0.04460 1.95084 XV6 2.07593 0.01966 0.00000 0.01991 0.01991 2.09584 XV7 2.01376 0.01817 0.00000 0.01644 0.01644 2.03020 XV8 2.01256 0.00333 0.00000 -0.00147 -0.00147 2.01109 XV9 2.10717 -0.00585 0.00000 -0.00120 -0.00120 2.10598 XV10 1.95538 0.01642 0.00000 0.03239 0.03239 1.98777 XV11 1.94583 0.00373 0.00000 0.00898 0.00898 1.95481 XV12 1.91055 0.02767 0.00000 0.04655 0.04655 1.95710 ROCN1 2.02297 0.03221 0.00000 0.05706 0.05706 2.08002 VOCN1 2.09330 -0.01268 0.00000 -0.02987 -0.02987 2.06342 DOCN1 3.14339 -0.00412 0.00000 -0.00984 -0.00984 3.13355 ROCN2 1.89081 0.01478 0.00000 0.02127 0.02127 1.91209 VOCN2 2.09473 0.01631 0.00000 0.02350 0.02350 2.11823 DOCN2 4.81521 0.00470 0.00000 0.02562 0.02562 4.84084 ROCN3 1.88915 0.01498 0.00000 0.02150 0.02150 1.91065 VOCN3 2.09457 0.01610 0.00000 0.02281 0.02281 2.11738 DOCN3 1.67073 0.00434 0.00000 0.02435 0.02435 1.69508 RXOCN2 2.31236 0.06193 0.00000 0.04871 0.04871 2.36107 RXOCN3 2.50026 0.09591 0.00000 0.11098 0.11098 2.61124 VXOCN3 2.17238 0.00094 0.00000 0.01128 0.01128 2.18366 RXCH31 2.87836 0.00492 0.00000 0.01034 0.01034 2.88869 RXCH32 2.77825 -0.00335 0.00000 -0.00612 -0.00612 2.77212 VXCH31 2.03776 -0.00412 0.00000 -0.00980 -0.00980 2.02796 VXCH32 2.05935 0.02750 0.00000 0.04922 0.04922 2.10857 RCH31 2.07870 0.00036 0.00000 0.00068 0.00068 2.07938 RCH32 2.07870 -0.00044 0.00000 -0.00084 -0.00084 2.07786 RCH33 2.07870 -0.00004 0.00000 -0.00007 -0.00007 2.07863 RCH34 2.07870 -0.00287 0.00000 -0.00551 -0.00551 2.07318 RCH35 2.07870 0.00232 0.00000 0.00445 0.00445 2.08315 RCH36 2.07870 0.00161 0.00000 0.00310 0.00310 2.08180 VCH31 1.90241 0.01403 0.00000 0.04049 0.04049 1.94289 VCH32 1.90241 0.00428 0.00000 0.00105 0.00105 1.90346 VCH33 1.90241 0.00184 0.00000 -0.00123 -0.00123 1.90118 VCH34 1.90241 -0.00880 0.00000 -0.03056 -0.03056 1.87185 VCH35 1.90241 0.00912 0.00000 0.02574 0.02574 1.92815 VCH36 1.90241 0.00843 0.00000 0.02232 0.02232 1.92473 DCH31 0.00000 0.00422 0.00000 0.01102 0.01102 0.01102 DCH32 2.09440 0.00225 0.00000 0.01402 0.01402 2.10842 DCH33 4.18879 -0.00506 0.00000 -0.01249 -0.01249 4.17630 DCH34 0.00000 -0.00074 0.00000 0.00080 0.00080 0.00080 DCH35 2.09440 0.00166 0.00000 -0.00217 -0.00217 2.09222 DCH36 4.18879 -0.00065 0.00000 0.01001 0.01001 4.19880 XD4 0.08662 -0.00711 0.00000 0.00000 0.00000 0.08662 XD5 5.04941 0.00086 0.00000 0.00000 0.00000 5.04941 XD6 2.42398 0.02413 0.00000 0.00000 0.00000 2.42398 XD7 5.59649 -0.00661 0.00000 0.00000 0.00000 5.59649 XD8 2.76319 -0.00177 0.00000 0.00000 0.00000 2.76319 XD9 0.64432 0.01544 0.00000 0.00000 0.00000 0.64432 XD10 1.69484 -0.00907 0.00000 0.00000 0.00000 1.69484 XD11 1.28756 -0.00079 0.00000 0.00000 0.00000 1.28756 XD12 2.99818 0.00580 0.00000 0.00000 0.00000 2.99818 RXOCN1 5.26451 0.00263 0.00000 0.00000 0.00000 5.26451 VXOCN1 1.95114 0.00666 0.00000 0.00000 0.00000 1.95114 DXOCN1 2.74963 0.01601 0.00000 0.00000 0.00000 2.74963 VXOCN2 2.76076 -0.00037 0.00000 0.00000 0.00000 2.76076 DXOCN2 1.36560 -0.00055 0.00000 0.00000 0.00000 1.36560 DXOCN3 0.96208 -0.00171 0.00000 0.00000 0.00000 0.96208 DXCH31 3.15275 0.00698 0.00000 0.00000 0.00000 3.15275 DXCH32 3.14086 -0.00313 0.00000 0.00000 0.00000 3.14086 Item Value Threshold Converged? Maximum Force 0.095914 0.000450 NO RMS Force 0.021235 0.000300 NO Maximum Displacement 0.110982 0.001800 NO RMS Displacement 0.030460 0.001200 NO Predicted change in Energy=-4.297845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.245103( 1) 3 3 N 1 1.357600( 2) 2 122.366( 40) 4 4 C 3 1.481561( 3) 1 118.412( 41) 2 4.963( 78) 0 5 5 C 4 1.543096( 4) 3 111.775( 42) 1 289.310( 79) 0 6 6 O 5 1.238975( 5) 4 120.083( 43) 3 138.884( 80) 0 7 7 N 5 1.359102( 6) 4 116.322( 44) 3 320.655( 81) 0 8 8 C 4 1.533191( 7) 3 115.227( 45) 1 158.319( 82) 0 9 9 C 8 1.540111( 8) 4 120.664( 46) 3 36.917( 83) 0 10 10 C 9 1.553520( 9) 8 113.891( 47) 4 97.107( 84) 0 11 11 C 10 1.539543( 10) 9 112.002( 48) 8 73.772( 85) 0 12 12 N 11 1.502358( 11) 10 112.134( 49) 9 171.783( 86) 0 13 13 H 3 1.016346( 12) 1 120.577( 50) 2 182.081( 87) 0 14 14 H 4 1.088789( 13) 3 105.502( 51) 8 242.332( 88) 0 15 15 H 7 1.010385( 14) 5 119.272( 52) 6 183.360( 89) 0 16 16 H 8 1.091003( 15) 4 106.447( 53) 9 237.556( 90) 0 17 17 H 8 1.092095( 16) 4 106.270( 54) 9 125.452( 91) 0 18 18 H 9 1.089032( 17) 8 111.252( 55) 10 237.420( 92) 0 19 19 H 9 1.090602( 18) 8 109.264( 56) 10 120.932( 93) 0 20 20 H 10 1.091978( 19) 9 109.201( 57) 11 120.532( 94) 0 21 21 H 10 1.091876( 20) 9 109.521( 58) 11 238.379( 95) 0 22 22 H 11 1.088646( 21) 10 110.992( 59) 12 119.971( 96) 0 23 23 H 11 1.089930( 22) 10 110.166( 60) 12 240.859( 97) 0 24 24 H 12 1.038996( 23) 11 110.383( 61) 10 -35.002( 98) 0 25 25 H 12 1.044476( 24) 11 110.589( 62) 10 205.302( 99) 0 26 26 H 12 1.043451( 25) 11 110.116( 63) 10 85.057(100) 0 27 27 O 3 2.785860( 26) 1 111.792( 64) 2 157.542(101) 0 28 28 C 27 1.249423( 27) 3 158.180( 65) 1 78.243(102) 0 29 29 N 28 1.381809( 28) 27 125.114( 66) 3 55.123(103) 0 30 30 H 28 1.100699( 29) 27 118.226( 67) 29 179.539(104) 0 31 31 H 29 1.011833( 30) 28 121.366( 68) 27 277.359(105) 0 32 32 H 29 1.011072( 31) 28 121.317( 69) 27 97.121(106) 0 33 33 C 1 1.528631( 32) 3 116.193( 70) 4 180.639(107) 0 34 34 C 7 1.466945( 33) 5 120.812( 71) 4 179.958(108) 0 35 35 H 33 1.100362( 34) 1 111.320( 72) 3 0.632(109) 0 36 36 H 33 1.099558( 35) 1 109.060( 73) 3 120.803(110) 0 37 37 H 33 1.099963( 36) 1 108.930( 74) 3 239.285(111) 0 38 38 H 34 1.097082( 37) 7 107.249( 75) 5 0.046(112) 0 39 39 H 34 1.102353( 38) 7 110.475( 76) 5 119.875(113) 0 40 40 H 34 1.101639( 39) 7 110.279( 77) 5 240.574(114) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.245103 3 7 0 1.146691 0.000000 -0.726758 4 6 0 2.437081 -0.112735 -0.007586 5 6 0 2.766492 1.171507 0.781942 6 8 0 3.251467 1.094026 1.919419 7 7 0 2.460276 2.347887 0.174059 8 6 0 3.612933 -0.619883 -0.850706 9 6 0 3.756320 -0.206899 -2.327468 10 6 0 4.723237 0.987414 -2.555753 11 6 0 6.197500 0.575587 -2.391019 12 7 0 7.140415 1.670635 -2.801944 13 1 0 1.115275 0.031769 -1.742121 14 1 0 2.269514 -0.848565 0.777230 15 1 0 2.019655 2.334172 -0.735085 16 1 0 3.567349 -1.709516 -0.820569 17 1 0 4.519559 -0.350634 -0.304625 18 1 0 2.790884 0.049785 -2.761101 19 1 0 4.125337 -1.055749 -2.904264 20 1 0 4.578595 1.378787 -3.564872 21 1 0 4.488149 1.787129 -1.850499 22 1 0 6.420101 0.329289 -1.354228 23 1 0 6.418453 -0.288629 -3.017325 24 1 0 6.749374 2.202838 -3.604042 25 1 0 8.061283 1.272560 -3.092578 26 1 0 7.294837 2.328397 -2.006776 27 8 0 0.740493 -0.988164 -3.299606 28 6 0 0.386800 -0.992836 -4.497913 29 7 0 0.798454 -0.081675 -5.451707 30 1 0 -0.300745 -1.783668 -4.834668 31 1 0 0.351676 0.821389 -5.544828 32 1 0 1.560877 -0.289401 -6.082443 33 6 0 -1.302110 0.103418 -0.794059 34 6 0 2.730637 3.628599 0.836335 35 1 0 -1.107999 0.153327 -1.876013 36 1 0 -1.921966 -0.780126 -0.583925 37 1 0 -1.847530 1.001839 -0.469596 38 1 0 3.181381 3.402260 1.810598 39 1 0 3.424781 4.235933 0.232601 40 1 0 1.793298 4.189040 0.980933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.245103 0.000000 3 N 1.357600 2.281038 0.000000 4 C 2.439699 2.742500 1.481561 0.000000 5 C 3.104407 3.039807 2.504468 1.543096 0.000000 6 O 3.931043 3.496231 3.553762 2.415129 1.238975 7 N 3.405265 3.565483 2.837173 2.467427 1.359102 8 C 3.763142 4.222553 2.545970 1.533191 2.567309 9 C 4.423783 5.188064 3.068427 2.670414 3.542343 10 C 5.460387 6.142512 4.136652 3.595829 3.873364 11 C 6.667629 7.208446 5.348994 4.505029 4.711116 12 N 7.850315 8.375867 6.559127 5.754146 5.676669 13 H 2.068776 3.188786 1.016346 2.185558 3.224347 14 H 2.544571 2.467724 2.059799 1.088789 2.080313 15 H 3.172966 3.667221 2.492086 2.586668 2.052053 16 H 4.040020 4.462670 2.964933 2.118527 3.392596 17 H 4.543364 4.790722 3.417218 2.116966 2.563354 18 H 3.926218 4.882743 2.616180 2.780904 3.716451 19 H 5.154392 5.945608 3.837769 3.482847 4.516109 20 H 5.964303 6.782363 4.661965 4.411916 4.713966 21 H 5.173167 5.737601 3.952463 3.348536 3.205127 22 H 6.569632 6.934165 5.320808 4.227680 4.315253 23 H 7.098175 7.710261 5.755126 4.994075 5.468385 24 H 7.962139 8.597717 6.672429 6.073898 6.013637 25 H 8.727413 9.242250 7.418093 6.562611 6.561778 26 H 7.916011 8.319303 6.697729 5.792554 5.442540 27 O 3.523095 4.709478 2.785860 3.805546 5.042607 28 C 4.622397 5.841024 3.973005 5.014106 6.182570 29 N 5.510473 6.744736 4.738469 5.685465 6.655976 30 H 5.161970 6.343149 4.706535 5.795552 7.048923 31 H 5.616358 6.848468 4.951821 5.990204 6.780998 32 H 6.286191 7.497534 5.379467 6.140263 7.120923 33 C 1.528631 2.421645 2.451907 3.827115 4.492005 34 C 4.617637 4.559628 4.256627 3.846552 2.457956 35 H 2.184170 3.315500 2.535335 4.016143 4.807608 36 H 2.154882 2.765482 3.169488 4.447344 5.258907 37 H 2.153501 2.712423 3.167834 4.451249 4.783757 38 H 4.997481 4.692157 4.706751 4.026781 2.491289 39 H 5.452188 5.540524 4.904405 4.465888 3.182110 40 H 4.661137 4.564401 4.569722 4.460594 3.176824 6 7 8 9 10 6 O 0.000000 7 N 2.290073 0.000000 8 C 3.277458 3.344610 0.000000 9 C 4.470272 3.803196 1.540111 0.000000 10 C 4.712180 3.797862 2.592945 1.553520 0.000000 11 C 5.246691 4.866983 3.237545 2.564309 1.539543 12 N 6.143913 5.587394 4.636479 3.899021 2.523916 13 H 4.370192 3.293202 2.730855 2.715643 3.820032 14 H 2.458147 3.258453 2.123027 3.501639 4.527731 15 H 3.178319 1.010385 3.358324 3.465362 3.526747 16 H 3.932832 4.321738 1.091003 2.136425 3.408867 17 H 2.939638 3.428091 1.092095 2.166815 2.626678 18 H 4.817659 3.742424 2.184909 1.089032 2.157615 19 H 5.352859 4.881930 2.160935 1.090602 2.157188 20 H 5.649762 4.405229 3.506264 2.172949 1.091978 21 H 4.027662 2.919856 2.749417 2.176975 1.091876 22 H 4.619721 4.700065 3.005770 2.886247 2.180857 23 H 6.026025 5.727418 3.560184 2.751278 2.171426 24 H 6.631246 5.717643 5.038439 4.049054 2.584840 25 H 6.948836 6.572559 5.328711 4.615940 3.392940 26 H 5.769534 5.303716 4.856467 4.364822 2.951735 27 O 6.154570 5.114024 3.792579 3.263532 4.507601 28 C 7.330993 6.106312 4.883559 4.084384 5.147626 29 N 7.857038 6.349305 5.420348 4.304129 4.993338 30 H 8.155797 7.055518 5.704667 5.023150 6.173552 31 H 8.012372 6.283475 5.894730 4.795871 5.298365 32 H 8.294683 6.848944 5.629496 4.350473 4.905947 33 C 5.392525 4.486696 4.968301 5.294842 6.339544 34 C 2.805066 1.466945 4.655550 5.076684 4.738415 35 H 5.856208 4.663848 4.892474 4.898487 5.929676 36 H 6.045129 5.437191 5.543641 5.967534 7.153392 37 H 5.631666 4.558874 5.708930 6.026265 6.894000 38 H 2.311860 2.076043 4.842149 5.520885 5.222435 39 H 3.570290 2.120946 4.978745 5.138349 4.473677 40 H 3.547693 2.117959 5.458178 5.841511 5.598491 11 12 13 14 15 11 C 0.000000 12 N 1.502358 0.000000 13 H 5.152264 6.333358 0.000000 14 H 5.243576 6.548476 2.907642 0.000000 15 H 4.825881 5.561868 2.670784 3.532611 0.000000 16 H 3.821741 5.302648 3.145473 2.231272 4.330598 17 H 2.833092 4.146206 3.715075 2.545790 3.693643 18 H 3.466765 4.641901 1.961201 3.687633 3.149279 19 H 2.686734 4.066244 3.404959 4.128002 4.542114 20 H 2.154974 2.688895 4.139018 5.398778 3.933018 21 H 2.163765 2.820166 3.803855 4.332919 2.763488 22 H 1.088646 2.100939 5.327303 4.812258 4.875122 23 H 1.089930 2.099127 5.463744 5.650298 5.606882 24 H 2.103315 1.038996 6.318493 6.969630 5.533389 25 H 2.109892 1.044476 7.184033 7.281427 6.571611 26 H 2.103363 1.043451 6.597843 6.564880 5.426304 27 O 5.748893 6.948085 1.899075 4.356373 4.387590 28 C 6.376769 7.455314 3.029006 5.602906 5.281483 29 N 6.240954 7.093117 3.724819 6.446068 5.438214 30 H 7.332441 8.451926 3.855486 6.242920 6.256792 31 H 6.646848 7.370998 3.958177 6.814343 5.310772 32 H 5.989415 6.762741 4.374941 6.918811 5.973931 33 C 7.682276 8.818390 2.597634 4.016430 4.001732 34 C 5.635232 6.042916 4.711159 4.501237 2.156478 35 H 7.335792 8.437767 2.230616 4.410338 3.979953 36 H 8.427886 9.646377 3.350436 4.407485 5.025741 37 H 8.282274 9.309688 3.367279 4.682800 4.098868 38 H 5.894120 6.320445 5.315150 4.468654 2.995149 39 H 5.288619 5.440143 5.187325 5.242460 2.554895 40 H 6.619978 7.017420 5.015739 5.064163 2.537024 16 17 18 19 20 16 H 0.000000 17 H 1.737660 0.000000 18 H 2.731977 3.030335 0.000000 19 H 2.254007 2.722264 1.738812 0.000000 20 H 4.253403 3.691016 2.368166 2.562970 0.000000 21 H 3.759675 2.638323 2.593891 3.053524 1.764652 22 H 3.546789 2.275087 3.902388 3.096270 3.062603 23 H 3.869554 3.311855 3.652319 2.420669 2.542668 24 H 5.760166 4.730586 4.584303 4.241892 2.322256 25 H 5.852372 4.790747 5.420532 4.576916 3.516171 26 H 5.621921 4.216242 5.103594 4.722675 3.272215 27 O 3.828458 4.863918 2.360387 3.408523 4.517062 28 C 4.914507 5.922481 3.143754 4.064521 4.905742 29 N 5.635964 6.356998 3.350586 4.301911 4.470186 30 H 5.575002 6.768325 4.149627 4.883291 5.951594 31 H 6.250172 6.797398 3.780773 4.973604 4.700826 32 H 5.807751 6.491590 3.557988 4.155065 4.269384 33 C 5.196062 5.859824 4.541445 5.937492 6.624701 34 C 5.651628 4.509582 5.074750 6.154705 5.277047 35 H 5.142278 5.864525 3.999423 5.468726 6.057339 36 H 5.572463 6.461866 5.257356 6.483040 7.470224 37 H 6.065933 6.511238 5.260445 6.770260 7.142683 38 H 5.762141 4.510998 5.682606 6.557044 5.911204 39 H 6.039691 4.745920 5.185356 6.191333 4.890335 40 H 6.417604 5.449202 5.668459 6.931160 6.026587 21 22 23 24 25 21 H 0.000000 22 H 2.470632 0.000000 23 H 3.065343 1.774181 0.000000 24 H 2.891515 2.946229 2.580921 0.000000 25 H 3.817700 2.570039 2.267569 1.687637 0.000000 26 H 2.862672 2.277589 2.939062 1.692499 1.697409 27 O 4.883348 6.146391 5.727849 6.810420 7.664705 28 C 5.617656 6.930475 6.250510 7.175909 8.124326 29 N 5.484066 6.968583 6.128086 6.636740 7.755523 30 H 6.677527 7.857978 7.119375 8.192121 9.071876 31 H 5.629487 7.391148 6.665297 6.826828 8.102785 32 H 5.548896 6.808146 5.743779 6.266916 7.323544 33 C 6.121932 7.745795 8.043861 8.782366 9.712014 34 C 3.701208 5.412592 6.617806 6.156296 7.028731 35 H 5.829823 7.548212 7.625313 8.302101 9.317105 36 H 7.020298 8.450695 8.702045 9.654600 10.496291 37 H 6.531800 8.341979 8.745439 9.228971 10.253678 38 H 4.209504 5.472530 6.885502 6.594506 7.238108 39 H 3.386252 5.172218 6.324220 5.468658 6.429273 40 H 4.587854 6.462040 7.578103 7.037732 8.024151 26 27 28 29 30 26 H 0.000000 27 O 7.458580 0.000000 28 C 8.059611 1.249423 0.000000 29 N 7.738152 2.335941 1.381809 0.000000 30 H 9.088395 2.018271 1.100699 2.117961 0.000000 31 H 7.937025 2.909756 2.094917 1.011833 2.777823 32 H 7.506146 2.984205 2.093803 1.011072 2.693587 33 C 8.962628 3.411971 4.215771 5.112760 4.570596 34 C 5.532244 6.510084 7.436762 7.552413 8.404891 35 H 8.680765 2.597411 3.228385 4.058987 3.627292 36 H 9.830405 3.808791 4.549169 5.619948 4.658784 37 H 9.365124 4.320525 5.019790 5.744273 5.404207 38 H 5.713672 7.165748 8.180700 8.399835 9.120231 39 H 4.861156 6.853691 7.677702 7.605964 8.705881 40 H 6.531105 6.799622 7.671233 7.785087 8.595317 31 32 33 34 35 31 H 0.000000 32 H 1.727730 0.000000 33 C 5.081368 6.026442 0.000000 34 C 7.366079 8.036700 5.598941 0.000000 35 H 4.004642 5.001295 1.100362 5.845467 0.000000 36 H 5.687254 6.527227 1.099558 6.565113 1.789795 37 H 5.534172 6.692428 1.099963 5.437365 1.801358 38 H 8.292793 8.863097 6.145590 1.097082 6.522687 39 H 7.381177 7.989529 6.362013 1.102353 6.454457 40 H 7.483642 8.366704 5.424431 1.101639 5.732944 36 37 38 39 40 36 H 0.000000 37 H 1.787179 0.000000 38 H 7.019276 6.020901 0.000000 39 H 7.376670 6.224926 1.801202 0.000000 40 H 6.398795 5.051526 1.798372 1.795532 0.000000 Interatomic angles: O2-C1-N3=122.366 C1-N3-C4=118.4117 N3-C4-C5=111.7751 C4-C5-O6=120.0828 C4-C5-N7=116.3221 O6-C5-N7=123.5696 N3-C4-C8=115.227 C5-C4-C8=113.1372 C4-C8-C9=120.6635 C8-C9-C10=113.8911 C9-C10-C11=112.0021 C10-C11-N12=112.1336 C1-N3-H13=120.5772 C4-N3-H13=120.9471 N3-C4-H14=105.5022 C5-C4-H14=103.0913 C8-C4-H14=106.91 C5-N7-H15=119.272 C4-C8-H16=106.4471 C9-C8-H16=107.349 C4-C8-H17=106.2698 C9-C8-H17=109.6371 H16-C8-H17=105.4922 C8-C9-H18=111.252 C10-C9-H18=108.1831 C8-C9-H19=109.2636 C10-C9-H19=108.0623 H18-C9-H19=105.8322 C9-C10-H20=109.2015 C11-C10-H20=108.7596 C9-C10-H21=109.5208 C11-C10-H21=109.4501 H20-C10-H21=107.8107 C10-C11-H22=110.9915 N12-C11-H22=107.2813 C10-C11-H23=110.1661 N12-C11-H23=107.0697 H22-C11-H23=109.0515 C11-N12-H24=110.3831 C11-N12-H25=110.5889 H24-N12-H25=108.1939 C11-N12-H26=110.1156 H24-N12-H26=108.7299 H25-N12-H26=108.7731 C1-N3-O27=111.792 C4-N3-O27=123.2506 H13-N3-O27= 23.6425 N3-O27-C28=158.18 O27-C28-N29=125.1145 O27-C28-H30=118.2255 N29-C28-H30=116.6585 C28-N29-H31=121.3655 C28-N29-H32=121.3168 H31-N29-H32=117.3173 O2-C1-C33=121.2959 N3-C1-C33=116.1934 C5-N7-C34=120.8119 H15-N7-C34=119.8977 C1-C33-H35=111.3197 C1-C33-H36=109.0601 H35-C33-H36=108.893 C1-C33-H37=108.9295 H35-C33-H37=109.9053 H36-C33-H37=108.6879 N7-C34-H38=107.2491 N7-C34-H39=110.4748 H38-C34-H39=109.9571 N7-C34-H40=110.279 H38-C34-H40=109.7536 H39-C34-H40=109.11 Stoichiometry C10H23N4O3(2) Framework group C1[X(C10H23N4O3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660296 -0.993633 -0.283597 2 8 0 -2.793227 -2.168121 -0.674989 3 7 0 -1.474112 -0.336337 -0.346908 4 6 0 -0.329561 -1.009182 -1.004408 5 6 0 0.202900 -2.187215 -0.161872 6 8 0 0.532324 -3.246476 -0.713692 7 7 0 0.244991 -1.995725 1.183015 8 6 0 0.779443 -0.074942 -1.502385 9 6 0 1.171653 1.177810 -0.696951 10 6 0 2.408215 0.973937 0.221075 11 6 0 3.720255 0.918575 -0.582466 12 7 0 4.930057 0.920436 0.308295 13 1 0 -1.388702 0.611698 0.009315 14 1 0 -0.746260 -1.501752 -1.881447 15 1 0 -0.087112 -1.122749 1.568367 16 1 0 0.479070 0.258494 -2.496812 17 1 0 1.660183 -0.701523 -1.658478 18 1 0 0.344208 1.525650 -0.080239 19 1 0 1.392829 1.993830 -1.385868 20 1 0 2.467020 1.799817 0.933030 21 1 0 2.291391 0.049712 0.790598 22 1 0 3.767561 0.016642 -1.190273 23 1 0 3.800004 1.790030 -1.232199 24 1 0 4.761255 1.510481 1.146666 25 1 0 5.758898 1.303695 -0.198721 26 1 0 5.147229 -0.051201 0.620619 27 8 0 -1.821646 2.427748 -0.338543 28 6 0 -2.036738 3.568352 0.123860 29 7 0 -1.325299 4.156260 1.152265 30 1 0 -2.849171 4.164762 -0.318619 31 1 0 -1.537538 3.956130 2.121134 32 1 0 -0.569116 4.801216 0.966561 33 6 0 -3.810345 -0.246774 0.391904 34 6 0 0.733130 -3.051100 2.077348 35 1 0 -3.495579 0.752514 0.728267 36 1 0 -4.637259 -0.137211 -0.324502 37 1 0 -4.163611 -0.836838 1.250360 38 1 0 1.012311 -3.906278 1.449401 39 1 0 1.609731 -2.699772 2.645963 40 1 0 -0.058332 -3.349952 2.782956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721690 0.3235023 0.2022975 Standard basis: 6-31G(d) (6D, 7F) There are 301 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 301 basis functions, 568 primitive gaussians, 301 cartesian basis functions 68 alpha electrons 67 beta electrons nuclear repulsion energy 1309.3712720676 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 301 RedAO= T NBF= 301 NBsUse= 301 1.00D-06 NBFU= 301 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 0.7516 Harris functional with IExCor= 408 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 408 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 68 forward-backward iterations EnCoef did 74 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 71 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.444D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.194D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.111D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.244D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations Rare condition: small coef for last iteration: 0.889D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.445D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 10 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.869D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations EnCoef did 52 forward-backward iterations Rare condition: small coef for last iteration: 0.138D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.544D-16 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.416D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.177D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.857D-16 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.797D-16 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.323D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.169D-15 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.413D-14 Matrix for removal 18 Erem= -839.206925440910 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.203868579919 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.200662006873 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.199178997443 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.198511209388 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.198039624142 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.197750054280 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.594D-16 Matrix for removal 19 Erem= -839.197674675796 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.197421620652 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.227D-15 Matrix for removal 19 Erem= -839.197707001255 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.198980869301 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.198855483521 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.197011796319 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.201D-14 Matrix for removal 19 Erem= -839.199053426363 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.478D-16 Matrix for removal 19 Erem= -839.198500459449 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.197181802400 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.233D-14 Matrix for removal 19 Erem= -839.200416586990 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.198470868166 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.197562357147 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.439D-14 Matrix for removal 19 Erem= -839.200535940010 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.816D-16 Matrix for removal 19 Erem= -839.198645156456 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198586185721 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.342D-14 Matrix for removal 19 Erem= -839.201757673597 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.201013684928 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.200976897073 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.220D-14 Matrix for removal 19 Erem= -839.205641917945 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.119D-15 Matrix for removal 19 Erem= -839.204814257974 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.203644822615 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.259D-14 Matrix for removal 17 Erem= -839.206944377519 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.578D-16 Matrix for removal 19 Erem= -839.206081993346 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.204217208778 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.204000565984 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.201506233074 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.110D-14 Matrix for removal 19 Erem= -839.202483771590 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.204021744249 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.106D-15 Matrix for removal 19 Erem= -839.202629167662 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.200369375118 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -839.200493296234 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.203682673215 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.108D-15 Matrix for removal 19 Erem= -839.201478156782 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.200170541919 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-14 Matrix for removal 19 Erem= -839.200402713566 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.201415070060 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.470D-16 Matrix for removal 19 Erem= -839.199738040123 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198291986559 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.191D-14 Matrix for removal 19 Erem= -839.199478186836 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.105D-15 Matrix for removal 19 Erem= -839.202865486828 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.199523777069 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.211D-15 Matrix for removal 19 Erem= -839.199548071391 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.200905837104 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.118D-15 Matrix for removal 19 Erem= -839.198946875919 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198890633739 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.150D-14 Matrix for removal 19 Erem= -839.199385763833 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.199793465472 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198689681387 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.134D-14 Matrix for removal 19 Erem= -839.199983375805 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.465D-16 Matrix for removal 19 Erem= -839.199881985530 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198697096562 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.112D-14 Matrix for removal 19 Erem= -839.200047014754 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -839.199860257941 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198495705331 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.248D-14 Matrix for removal 19 Erem= -839.199120166856 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.943D-16 Matrix for removal 19 Erem= -839.199697845510 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -839.198381084498 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB-PW91) = -839.198601156 A.U. after 129 cycles Convg = 0.1193D-04 -V/T = 2.0083 S**2 = 0.7513 Annihilation of the first spin contaminant: S**2 before annihilation 0.7513, after 0.7500 Convergence failure -- run terminated. Error termination via Lnk1e in /net/node0/g03/l502.exe at Thu Dec 6 19:12:21 2007. Job cpu time: 0 days 5 hours 55 minutes 57.0 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 13 Scr= 1 Any suggestion to help solve this problem will highly be appreciated. Thanks and happy Christmas, Saif