From owner-chemistry@ccl.net Thu Jul 2 12:41:01 2015 From: "Partha Sengupta anapspsmo^^^gmail.com" To: CCL Subject: CCL: Best DFT protocol for structure and Geometry optimization Message-Id: <-51501-150702124019-23158-ARmof1Uer7tYW3WEbq6v/g%x%server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11380f6af9b1470519e717ea Date: Thu, 2 Jul 2015 22:10:13 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo+*+gmail.com] --001a11380f6af9b1470519e717ea Content-Type: text/plain; charset=UTF-8 Friends, What are the best Best DFT protocol for structure and Geometry optimization. Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --001a11380f6af9b1470519e717ea Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, What are the best Best DFT protocol for structure= and Geometry optimization.
Partha

-- <= br>
Dr. Parth= a Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Bur= dwan
--001a11380f6af9b1470519e717ea-- From owner-chemistry@ccl.net Thu Jul 2 16:49:01 2015 From: "Stefan Grimme grimme:-:thch.uni-bonn.de" To: CCL Subject: CCL: Best DFT protocol for structure and Geometry optimization Message-Id: <-51502-150702164606-16587-5/acStBDtaphyXefFUb0RA{=}server.ccl.net> X-Original-From: "Stefan Grimme" Date: Thu, 2 Jul 2015 16:46:04 -0400 Sent to CCL by: "Stefan Grimme" [grimme_+_thch.uni-bonn.de] >Friends, What are the best Best DFT protocol for structure and Geometry optimization. >Partha Dear Partha, the answer somewhat depends on the system you are interested in (i.e. if transition metals are present or not). For organic systems (and similar results are obtained for non-metallic main group compounds) we have recently benchmarked this carefully on gas phase structures see T. Risthaus, M. Steinmetz, S. Grimme, Implementation of Nuclear Gradients of Range-Separated Hybrid Density Functionals and Benchmarking on Rotational Constants for Organic Molecules, J. Comp. Chem., (2014) 35, 1509-1516 S. Grimme, M. Steinmetz, Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase, Phys. Chem. Chem. Phys., (2013), 15, 16031-16042 Best wishes Stefan From owner-chemistry@ccl.net Thu Jul 2 17:52:00 2015 From: "Dr. Robert Molt Jr. r.molt.chemical.physics]_[gmail.com" To: CCL Subject: CCL: Best DFT protocol for structure and Geometry optimization Message-Id: <-51503-150702174617-12685-GstXppy/RDZG6eYTTOOVbw|-|server.ccl.net> X-Original-From: "Dr. Robert Molt Jr." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 02 Jul 2015 17:46:09 -0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics-*-gmail.com] You should do a literature search of the hundreds of DFT review articles. Do not trust any one reviewer, read a couple. Dr. Robert Molt Jr. r.molt.chemical.physics+/-gmail.com On 07/02/2015 04:46 PM, Stefan Grimme grimme:-:thch.uni-bonn.de wrote: > Sent to CCL by: "Stefan Grimme" [grimme_+_thch.uni-bonn.de] >> Friends, What are the best Best DFT protocol for structure and Geometry optimization. >> Partha > Dear Partha, > the answer somewhat depends on the system you are interested in (i.e. if > transition metals are present or not). For organic systems (and similar > results are obtained for non-metallic main group compounds) we have > recently benchmarked this carefully on gas phase structures see > > T. Risthaus, M. Steinmetz, S. Grimme, Implementation of Nuclear Gradients of Range-Separated Hybrid Density Functionals and Benchmarking on Rotational Constants for Organic Molecules, J. Comp. Chem., (2014) 35, 1509-1516 > > S. Grimme, M. Steinmetz, Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase, Phys. Chem. Chem. Phys., (2013), 15, 16031-16042 > > Best wishes > Stefan> > From owner-chemistry@ccl.net Thu Jul 2 23:25:00 2015 From: "Jay Singh Meena jaymeenachem###yahoo.com" To: CCL Subject: CCL:G: Issue with running an IRC gaussian job Message-Id: <-51504-150701024530-22185-FRy10eX8okL0JrfiTU3gAw%server.ccl.net> X-Original-From: Jay Singh Meena Content-Type: multipart/alternative; boundary="----=_Part_164768_158158997.1435733123623" Date: Wed, 1 Jul 2015 06:45:23 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Jay Singh Meena [jaymeenachem .. yahoo.com] ------=_Part_164768_158158997.1435733123623 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Chris,Your input is showing error. =C2=A0You didn't write basis set in= correct way. You must write GenECP input as below Cartesian coordinates....................................... C O P B N H 0 cc-pvdz****W 0Lanl2DZ****W 0LANL2 =20 =20 On Wednesday, July 1, 2015 12:07 AM, Chris Shepard chris.shepard(a)richmo= nd.edu wrote: =20 =20 Sent to CCL by: "Chris=C2=A0 Shepard " [chris.shepard**richmond.edu] I am working to find transition states for tungsten complexes using=20 gaussian, and have been able to find a few using the TS route. However,=20 when attempting to verify these transition states using an IRC job i=20 continue to encounter the same error seen below:=20 =C2=A0 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-= IRC Reading IRC summary table definitions from the input file. DfStat: QParse returned with an error. IStat=3D -1 QPErr --- A syntax error was detected in the input line. I am not sure what is wrong with my input file which I will also post=20 here:=20 %chk=3Dreaction7IRC.chk %mem=3D8gb %nproc=3D12 # PBEPBE/Gen pseudo=3Dread IRC=3D(maxpoints=3D100, calcfc, Report=3DRead) n= osymm reaction 7 TS IRC calculation=20 0 1 W=C2=A0 =C2=A0 =C2=A0 -0.1500214488=C2=A0 0.2113532958=C2=A0 =C2=A0 -0.5724= 5302 N=C2=A0 =C2=A0 =C2=A0 1.7655775925=C2=A0 =C2=A0 1.3134130302=C2=A0 =C2=A0 -= 0.8523547412 N=C2=A0 =C2=A0 =C2=A0 1.4828247274=C2=A0 =C2=A0 -1.3029182597=C2=A0 -0.3257= 014832 N=C2=A0 =C2=A0 =C2=A0 0.2579076123=C2=A0 =C2=A0 0.6422653676=C2=A0 =C2=A0 1= .6131588586 N=C2=A0 =C2=A0 =C2=A0 2.7889267968=C2=A0 =C2=A0 1.2292386665=C2=A0 =C2=A0 0= .0491634457 N=C2=A0 =C2=A0 =C2=A0 1.5238218697=C2=A0 =C2=A0 0.5465232504=C2=A0 =C2=A0 2= .1230285446 N=C2=A0 =C2=A0 =C2=A0 2.5148531312=C2=A0 =C2=A0 -1.1716602106=C2=A0 0.55602= 87443 B=C2=A0 =C2=A0 =C2=A0 2.7280832284=C2=A0 =C2=A0 0.217991696=C2=A0 =C2=A0 1.= 2145373422 C=C2=A0 =C2=A0 =C2=A0 2.1424434377=C2=A0 =C2=A0 2.202055591=C2=A0 =C2=A0 -1= .7948791041 C=C2=A0 =C2=A0 =C2=A0 3.4264689868=C2=A0 =C2=A0 2.6965017792=C2=A0 =C2=A0 -= 1.5095903023 C=C2=A0 =C2=A0 =C2=A0 3.7996862323=C2=A0 =C2=A0 2.0549231271=C2=A0 =C2=A0 -= 0.3299701513 C=C2=A0 =C2=A0 =C2=A0 3.3652452323=C2=A0 =C2=A0 -2.2213800984=C2=A0 0.42293= 20413 C=C2=A0 =C2=A0 =C2=A0 2.8675621155=C2=A0 =C2=A0 -3.0718001307=C2=A0 -0.5661= 630233 C=C2=A0 =C2=A0 =C2=A0 1.6930258357=C2=A0 =C2=A0 -2.4437258533=C2=A0 -1.0178= 831462 C=C2=A0 =C2=A0 =C2=A0 -0.5628286262=C2=A0 0.8680518583=C2=A0 =C2=A0 2.66375= 41766 C=C2=A0 =C2=A0 =C2=A0 0.1720260964=C2=A0 =C2=A0 0.9239876868=C2=A0 =C2=A0 3= .8607345678 C=C2=A0 =C2=A0 =C2=A0 1.4944931533=C2=A0 =C2=A0 0.7155470447=C2=A0 =C2=A0 3= .4702143157 P=C2=A0 =C2=A0 =C2=A0 -1.4315901127=C2=A0 -1.8567960808=C2=A0 0.538772408 C=C2=A0 =C2=A0 =C2=A0 -0.4041423214=C2=A0 -2.8222652892=C2=A0 1.7496402845 C=C2=A0 =C2=A0 =C2=A0 -2.9358294868=C2=A0 -1.5295941443=C2=A0 1.5649123296 C=C2=A0 =C2=A0 =C2=A0 -2.0129205832=C2=A0 -3.1890752268=C2=A0 -0.6116284905 N=C2=A0 =C2=A0 =C2=A0 -0.2882853677=C2=A0 -0.3560537423=C2=A0 -2.2692499282 O=C2=A0 =C2=A0 =C2=A0 -0.2908853993=C2=A0 -0.8418165017=C2=A0 -3.3791523299 C=C2=A0 =C2=A0 =C2=A0 -2.1226026967=C2=A0 3.0861084767=C2=A0 =C2=A0 0.77083= 80487 H=C2=A0 =C2=A0 =C2=A0 3.7535151444=C2=A0 =C2=A0 0.2334576233=C2=A0 =C2=A0 1= .8560650945 H=C2=A0 =C2=A0 =C2=A0 1.4578462208=C2=A0 =C2=A0 2.438803717=C2=A0 =C2=A0 -2= .6067819839 H=C2=A0 =C2=A0 =C2=A0 4.0003586504=C2=A0 =C2=A0 3.4230341445=C2=A0 =C2=A0 -= 2.0801170958 H=C2=A0 =C2=A0 =C2=A0 4.7051560782=C2=A0 =C2=A0 2.1181633464=C2=A0 =C2=A0 0= .2706441262 H=C2=A0 =C2=A0 =C2=A0 4.2678396518=C2=A0 =C2=A0 -2.2753061242=C2=A0 1.02925= 90274 H=C2=A0 =C2=A0 =C2=A0 3.3042849463=C2=A0 =C2=A0 -4.0027985965=C2=A0 -0.9206= 095942 H=C2=A0 =C2=A0 =C2=A0 1.0079993904=C2=A0 =C2=A0 -2.7206521446=C2=A0 -1.8183= 220884 H=C2=A0 =C2=A0 =C2=A0 -1.6302013534=C2=A0 0.9822366386=C2=A0 =C2=A0 2.48667= 70801 H=C2=A0 =C2=A0 =C2=A0 -0.2027196982=C2=A0 1.1045176365=C2=A0 =C2=A0 4.86570= 04738 H=C2=A0 =C2=A0 =C2=A0 2.417726142=C2=A0 =C2=A0 0.6787684047=C2=A0 =C2=A0 4.= 0456357921 H=C2=A0 =C2=A0 =C2=A0 -0.0388450244=C2=A0 -2.141000775=C2=A0 =C2=A0 2.53534= 62506 H=C2=A0 =C2=A0 =C2=A0 0.4629165379=C2=A0 =C2=A0 -3.2805289377=C2=A0 1.24935= 69733 H=C2=A0 =C2=A0 =C2=A0 -1.0133053276=C2=A0 -3.615079303=C2=A0 =C2=A0 2.21697= 81726 H=C2=A0 =C2=A0 =C2=A0 -2.6396686101=C2=A0 -1.0390928574=C2=A0 2.5049700011 H=C2=A0 =C2=A0 =C2=A0 -3.425056243=C2=A0 =C2=A0 -2.4883828532=C2=A0 1.80892= 6303 H=C2=A0 =C2=A0 =C2=A0 -3.6339771648=C2=A0 -0.8821453727=C2=A0 1.0108542216 H=C2=A0 =C2=A0 =C2=A0 -2.430544886=C2=A0 =C2=A0 -4.0397408614=C2=A0 -0.0457= 694247 H=C2=A0 =C2=A0 =C2=A0 -1.1736527538=C2=A0 -3.5437310327=C2=A0 -1.2301240795 H=C2=A0 =C2=A0 =C2=A0 -2.7892828773=C2=A0 -2.781055912=C2=A0 =C2=A0 -1.2763= 010187 H=C2=A0 =C2=A0 =C2=A0 -1.8931200934=C2=A0 2.9657607423=C2=A0 =C2=A0 1.84652= 77314 H=C2=A0 =C2=A0 =C2=A0 -2.7416901129=C2=A0 3.9950457763=C2=A0 =C2=A0 0.68104= 29235 H=C2=A0 =C2=A0 =C2=A0 -1.1603420507=C2=A0 3.2814524676=C2=A0 =C2=A0 0.26420= 69632 C=C2=A0 =C2=A0 =C2=A0 -4.447956579=C2=A0 =C2=A0 0.7404760963=C2=A0 =C2=A0 -= 0.9663507054 C=C2=A0 =C2=A0 =C2=A0 -3.1998427133=C2=A0 0.1650715609=C2=A0 =C2=A0 -1.1923= 268568 N=C2=A0 =C2=A0 =C2=A0 -2.2163104135=C2=A0 0.8625306729=C2=A0 =C2=A0 -0.5075= 349778 C=C2=A0 =C2=A0 =C2=A0 -2.8433632713=C2=A0 1.9351305307=C2=A0 =C2=A0 0.12660= 94783 C=C2=A0 =C2=A0 =C2=A0 -4.2186618632=C2=A0 1.8625647542=C2=A0 =C2=A0 -0.1263= 685133 H=C2=A0 =C2=A0 =C2=A0 -5.3977706881=C2=A0 0.4116877813=C2=A0 =C2=A0 -1.3908= 247703 H=C2=A0 =C2=A0 =C2=A0 -2.9267335217=C2=A0 -0.6612400407=C2=A0 -1.8475424994 H=C2=A0 =C2=A0 =C2=A0 -4.9574861922=C2=A0 2.5881093549=C2=A0 =C2=A0 0.21951= 3732 H=C2=A0 =C2=A0 =C2=A0 -0.3470973299=C2=A0 1.8475372303=C2=A0 =C2=A0 -0.9997= 541241 W 0 S=C2=A0 =C2=A0 =C2=A0 3=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 3.2400000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.5D+00 1.0800000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.9D+00 0.3600000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.5D+00 S=C2=A0 =C2=A0 =C2=A0 4=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 3.2400000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.2D+00 1.0800000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.5D+00 0.3600000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.4D+00 0.1200000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.9D+00 S=C2=A0 =C2=A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 0.0400000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +1.0D+00 P=C2=A0 =C2=A0 =C2=A0 3=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 3.2400000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.2D+00 1.0800000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.8D+00 0.3600000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.4D+00 P=C2=A0 =C2=A0 =C2=A0 2=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 1.0800000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3D+00 0.1200000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.3D+00 P=C2=A0 =C2=A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 0.0400000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +1.0D+00 D=C2=A0 =C2=A0 =C2=A0 2=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 1.0800000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.3D+00 0.3600000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +0.5D+00 D=C2=A0 =C2=A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 0.1200000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +1.0D+00 F=C2=A0 =C2=A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 1.00=C2=A0 =C2=A0 0.00000000000= 0 0.3600000000D+00=C2=A0 =C2=A0 =C2=A0 =C2=A0 +1.0D+00 **** C O P B N H 0 cc-pvdz **** W 0 LANL2DZ Thank your for your help in advance!=20 Chris Shepard=C2=A0 =C2=A0 Chris.shepard,,richmond.edu -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0------=_Part_164768_158158997.1435733123623 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Chris,=
= Your input is showing error. =  You didn't write basis set in correct way. You must write GenECP inpu= t as below

Cartesian coordinates.......
.................
...............

C O P B N H 0
cc-pvdz
****
W 0
=
Lanl2DZ
=
****
W 0=
LANL2






On Wednesday, July 1, 2015 12:07= AM, Chris Shepard chris.shepard(a)richmond.edu <owner-chemistry=-=ccl.net= > wrote:



S= ent to CCL by: "Chris  Shepard " [chris.shepard**richmond.edu]
I am working to find transition states for tungsten complexes u= sing
gaussian, and have been able to find a few using th= e TS route. However,
when attempting to verify these tra= nsition states using an IRC job i
continue to encounter = the same error seen below:

  IRC= -IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Reading IRC summary table definitions from the input file.
DfStat: QParse returned with an error. IStat=3D -1
QPErr --- A syntax error was detected in the input line.


I am not sure what is wron= g with my input file which I will also post
here:

%chk=3Dreaction7IRC.chk
%= mem=3D8gb
%nproc=3D12
# PBEPBE/Gen pseu= do=3Dread IRC=3D(maxpoints=3D100, calcfc, Report=3DRead) nosymm

reaction 7 TS IRC calculation
=
0 1
W      -0.15002144= 88  0.2113532958    -0.57245302
N  &= nbsp;   1.7655775925    1.3134130302    -0.852354= 7412
N      1.4828247274    -1.= 3029182597  -0.3257014832
N      0.= 2579076123    0.6422653676    1.6131588586
N      2.7889267968    1.2292386665  &= nbsp; 0.0491634457
N      1.5238218697&nb= sp;   0.5465232504    2.1230285446
N =     2.5148531312    -1.1716602106  0.5560287443=
B      2.7280832284    0.21799= 1696    1.2145373422
C      2.= 1424434377    2.202055591    -1.7948791041
C      3.4264689868    2.6965017792  =   -1.5095903023
C      3.7996862323&= nbsp;   2.0549231271    -0.3299701513
C&nb= sp;     3.3652452323    -2.2213800984  0.4229320= 413
C      2.8675621155    -3.0= 718001307  -0.5661630233
C      1.6= 930258357    -2.4437258533  -1.0178831462
C      -0.5628286262  0.8680518583    2.66= 37541766
C      0.1720260964   = 0.9239876868    3.8607345678
C    &n= bsp; 1.4944931533    0.7155470447    3.4702143157
P      -1.4315901127  -1.8567960808&nbs= p; 0.538772408
C      -0.4041423214 = ; -2.8222652892  1.7496402845
C     = ; -2.9358294868  -1.5295941443  1.5649123296
C      -2.0129205832  -3.1890752268  -0.611628= 4905
N      -0.2882853677  -0.35605= 37423  -2.2692499282
O      -0.2908= 853993  -0.8418165017  -3.3791523299
C  =     -2.1226026967  3.0861084767    0.7708380487<= br clear=3D"none">H      3.7535151444    0.233457= 6233    1.8560650945
H      1.4= 578462208    2.438803717    -2.6067819839
H      4.0003586504    3.4230341445  &= nbsp; -2.0801170958
H      4.7051560782&n= bsp;   2.1181633464    0.2706441262
H = ;     4.2678396518    -2.2753061242  1.029259027= 4
H      3.3042849463    -4.002= 7985965  -0.9206095942
H      1.007= 9993904    -2.7206521446  -1.8183220884
H=       -1.6302013534  0.9822366386    2.4866= 770801
H      -0.2027196982  1.1045= 176365    4.8657004738
H      2= .417726142    0.6787684047    4.0456357921
H      -0.0388450244  -2.141000775   = ; 2.5353462506
H      0.4629165379  =   -3.2805289377  1.2493569733
H    &= nbsp; -1.0133053276  -3.615079303    2.2169781726
H      -2.6396686101  -1.0390928574  = 2.5049700011
H      -3.425056243  &n= bsp; -2.4883828532  1.808926303
H    &nbs= p; -3.6339771648  -0.8821453727  1.0108542216
H      -2.430544886    -4.0397408614  -0.= 0457694247
H      -1.1736527538  -3= .5437310327  -1.2301240795
H      -= 2.7892828773  -2.781055912    -1.2763010187
H      -1.8931200934  2.9657607423    1.= 8465277314
H      -2.7416901129  3.= 9950457763    0.6810429235
H     = ; -1.1603420507  3.2814524676    0.2642069632
C      -4.447956579    0.7404760963  &= nbsp; -0.9663507054
C      -3.1998427133&= nbsp; 0.1650715609    -1.1923268568
N  &n= bsp;   -2.2163104135  0.8625306729    -0.5075349778C      -2.8433632713  1.9351305307&n= bsp;   0.1266094783
C      -4.218661= 8632  1.8625647542    -0.1263685133
H&nbs= p;     -5.3977706881  0.4116877813    -1.3908247= 703
H      -2.9267335217  -0.661240= 0407  -1.8475424994
H      -4.95748= 61922  2.5881093549    0.219513732
H = ;     -0.3470973299  1.8475372303    -0.99975412= 41

W 0
S   = ;   3      1.00    0.000000000000
3.2400000000D+00        -0.5D+00
1.0800000000D+00        +0.9D+00
0.3600000000D+00        +0.5D+00
S      4      1.00    0.0000000= 00000
3.2400000000D+00        +0.2D+= 00
1.0800000000D+00        -0.5D+00<= br clear=3D"none">0.3600000000D+00        -0.4D+00
0.1200000000D+00        +0.9D+00
S      1      1.00   = 0.000000000000
0.0400000000D+00      &nb= sp; +1.0D+00
P      3     = ; 1.00    0.000000000000
3.2400000000D+00&nbs= p;       -0.2D+00
1.0800000000D+00  =       +0.8D+00
0.3600000000D+00  &nb= sp;     +0.4D+00
P      2 = ;     1.00    0.000000000000
1.0800= 000000D+00        -0.3D+00
0.1200000= 000D+00        +0.3D+00
P  &nbs= p;   1      1.00    0.000000000000
0.0400000000D+00        +1.0D+00
D      2      1.00    = 0.000000000000
1.0800000000D+00       = ; +0.3D+00
0.3600000000D+00        = +0.5D+00
D      1      1.= 00    0.000000000000
0.1200000000D+00  &n= bsp;     +1.0D+00
F      1&nbs= p;     1.00    0.000000000000
0.360= 0000000D+00        +1.0D+00
****
C O P B N H 0
cc-pvdz
**= **

W 0
LANL2DZ

Thank your for your help in advance!
Chris Shepard    Chris.shepard,,richmond.edu



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