I want to compare some properties=A0with and without co= nsidering relativistic effect by using these basis sets.=A0<= /div>

Therefore I don't know how can I omit relativistic effect from these= basis sets.

Thanks a lot

=A0Nazanin

=A0

Assistant =A0Professor

Department of Physical Chemistry,=A0

Chemistry and Chemical Engi= neering Research Center of Iran=A0

P.O. Box 14335-186, Tehran, Iran.

--00032557a35e00eb770495a25eac-- From owner-chemistry@ccl.net Mon Nov 22 06:52:00 2010 From: "zhang han brave_zhangh*yahoo.com.cn" To: CCL Subject: CCL: Enquiring about cube file Message-Id: <-43192-101122044127-22096-IODrV15LJNXEhZ9yv+qDFQ[a]server.ccl.net> X-Original-From: "zhang han" Date: Mon, 22 Nov 2010 04:41:25 -0500 Sent to CCL by: "zhang han" [brave_zhangh:-:yahoo.com.cn] Dear friends, As I understand, When I get cube file using the following input: %Chk=Na4nh3-nit-HOMO-1 #Cube(100,orbit) Density=(Checkpoint) Geom=allcheck Guess=(Read,Only) 4nh3-nit-HOMO-1.cube 26 I will get the charge density of HOMO-1 orbital. And in the cube file, the number of evergy grid point,which I'd like to denote by "(n)", is the charge density of every voxel, and then when I do this calculation 'square(n)*(Volume of voxel)' and add this value through all voxels I will get the total charge number, which should be 2 as two electrons occupied in HOMO-1 orbital. However, this is not the case. Am I wrong ? I tested this for several molecules. In most cases, I got "1", however, I also got very strange number likes "1.31" or "0.51", and even I added the number of grids, I can not improved the result, I am really confused, so can you help me out, thanks ! Best Regards Zhanghan Department of Chemistry the Chinese University of Hong Kong ------------------------------------------------------------------- Address:Room 225A, Department of Chemistry, North Block, Science Centre, the Chinese University of Hong Kong, Shatin, N.T., Hong Kong SAR, PRC. Phone: (+852)26096296 (Office) E-mail: greenland1208]-[hotmail.com ------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Nov 22 11:35:00 2010 From: "Kirk Peterson kipeters(_)wsu.edu" To: CCL Subject: CCL: Peterson basis sets Message-Id: <-43193-101122113355-23540-YwSyLB6OeBDL6x7zq6wVEg^^^server.ccl.net> X-Original-From: Kirk Peterson Content-Type: multipart/alternative; boundary=Apple-Mail-8-751295938 Date: Mon, 22 Nov 2010 08:33:44 -0800 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Kirk Peterson [kipeters++wsu.edu] --Apple-Mail-8-751295938 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Nazanin, these basis sets are explicitly matched to the relativistic PPs of = Figgen et al., so there is no possibility to use them in non-relativistic calculations. There is, however, an older = non-relativistic PP available from the Stuttgart website (ecp60mhf). In = principle one could recontract the aug-cc-pVDZ-PP set for use with it although it = would be preferable to completely reoptimize the exponents of the set. regards, Kirk On Nov 22, 2010, at 3:15 AM, nazanin jamshidi na.jamshidi,+,gmail.com = wrote: > Dear All > =20 > I used pseudopotential-based augmented correlation-consistent basis = sets (aug-cc-pVDZ-PP) > based on the small core relativistic pseudopotentials (PPs) of Figgen = et.al. for studying interaction of gold clusters with ligands. > I want to compare some properties with and without considering = relativistic effect by using these basis sets.=20 > Therefore I don't know how can I omit relativistic effect from these = basis sets. >=20 >=20 > Thanks a lot > Nazanin > =20 > Assistant Professor > Department of Physical Chemistry,=20 > Chemistry and Chemical Engineering Research Center of Iran=20 > P.O. Box 14335-186, Tehran, Iran. >=20 >=20 >=20 --Apple-Mail-8-751295938 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Dear Nazanin,

these basis sets are explicitly matched to the relativistic PPs of Figgen et al., so there is no possibility to use them in

non-relativistic calculations. There is, however, an older non-relativistic PP available from the Stuttgart website (ecp60mhf). In principle

one could recontract the aug-cc-pVDZ-PP set for use with it although it would be preferable to completely reoptimize the exponents of the set.

regards,

Kirk

On Nov 22, 2010, at 3:15 AM, nazanin jamshidi na.jamshidi,+,gmail.com wrote:

Dear All

I used pseudopotential-based augmented correlation-consistent basis sets (aug-cc-pVDZ-PP)
based on the small core relativistic pseudopotentials (PPs) of Figgen et.al. for studying interaction of gold clusters with ligands.
I want to compare some properties with and without considering relativistic effect by using these basis sets.
Therefore I don't know how can I omit relativistic effect from these basis sets.

Thanks a lot

Nazanin

Assistant Professor

Department of Physical Chemistry,

Chemistry and Chemical Engineering Research Center of Iran

P.O. Box 14335-186, Tehran, Iran.

--Apple-Mail-8-751295938-- From owner-chemistry@ccl.net Mon Nov 22 12:14:00 2010 From: "Alessandra Mattei ale.mattei%x%uky.edu" To: CCL Subject: CCL:G: Energy calculation in ONIOM with correction for BSSE Message-Id: <-43194-101122121112-23933-ONy0kkO/oLyKBxBsU+uX9A#%#server.ccl.net> X-Original-From: "Alessandra Mattei" Date: Mon, 22 Nov 2010 12:11:09 -0500 Sent to CCL by: "Alessandra Mattei" [ale.mattei(-)uky.edu] I am trying to calculate hydrogen-bonding of a dimer of organic molecule surrounded by solvent molecules using ONIOM by taking into account the BSSE correction. The Gaussian program does not allow keyword-based calculation of BSSE for ONIOM runs (in other words, counterpoise and ONIOM cannot be used in the same run). Thus, first I calculated the single-point energy of the dimer and the calculation was fine. Then, to compute the energy of the monomer in the dimer basis, I set up atoms of one molecule as ghost atoms (Bq), as follows: # oniom(hf/3-21g:amber) SCF=tight test 0 1 0 1 0 1 O-OH- 0 -1.932468 -0.204836 -1.510437 H H-HO- 0 -1.126442 -0.031981 -0.991433 H C-C- 0 -2.135444 -1.181929 -0.752426 H O-O2- 0 -1.521464 -1.165921 0.293579 H O-OH-Bq 0 0.931538 -0.275917 1.253580 H H-HO-Bq 0 0.102540 -0.597924 0.856577 H C-C-Bq 0 1.329559 0.337301 0.212584 H O-O2-Bq 0 0.494489 0.440797 -0.604411 H O-OW--0.834000 0 14.383233 -22.051355 4.776200 L H-HW-0.417000 0 14.261618 -22.343140 3.854333 L H-HW-0.417000 0 14.701317 -21.142428 4.655960 L O-OW--0.834000 0 3.944578 7.893203 6.800476 L H-HW-0.417000 0 3.469310 7.580103 7.594867 L H-HW-0.417000 0 3.938541 7.084965 6.241037 L The calculation did not work out, Bq is not recognized. Could you please help me how to calculate the energy in ONIOM with correction for BSSE? Thanks in advance for your help. Alessandra Mattei University of Kentucky Department of Pharmaceutical Sciences From owner-chemistry@ccl.net Mon Nov 22 21:34:00 2010 From: "Ernst Horkel ehorkel++ioc.tuwien.ac.at" To: CCL Subject: CCL:G: Gaussian 09 - Problems with TDDFT geometry optimization Message-Id: <-43195-101122074228-12347-DQ/h3OYyXBx1lH4ngpi8kQ%%server.ccl.net> X-Original-From: "Ernst Horkel" Date: Mon, 22 Nov 2010 07:42:25 -0500 Sent to CCL by: "Ernst Horkel" [ehorkel=-=ioc.tuwien.ac.at] Dear all, I intend to simulate electronic spectra of organic compunds using TDDFT level of theory. For this purpose I want to perform a geometry optimization of the 1st excited state (of benzene as an example) and an vibrational analysis of the minimum found. Unfortunately, the job fails and I have no idea why. IMHO the first job (geometry optimization) succeeds, but the second one doesn't. I am using G09 on a 8 core Opteron machine (all 8 cores, 4 GB RAM) So this is the (partial) output: -----SNIP------- D24 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00009 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.673574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4138 -DE/DX = 0.0 ! -----SNAP----- so this seems to tell me geometry optimization is OK; -----SNIP------- ZZZY= 0.0003 XXYY= -89.8781 XXZZ= -63.1837 YYZZ= -63.1836 XXYZ= -0.0003 YYXZ= -0.0010 ZZXY= 0.0000 N-N= 2.014646440196D+02 E-N=-9.396066542997D+02 KE= 2.300858570874D+02 1\1\GINC-MASTER\FOpt\RTD-HF-FC\6-31G(d,p)\C6H6\HANMIK\22-Nov-2010\0\\# opt freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=connectivi ty\\benzol-test tddft\\0,1\C,6.5168316274,1.2693566194,0.001738384\C,7 .9306171845,1.2692925681,0.0021804376\C,8.637562195,2.4936128114,0.001 6217232\C,7.930730751,3.7180250171,0.0006395457\C,6.5169664187,3.71808 94956,0.0001753444\C,5.8100105637,2.4937526246,0.000783884\H,5.9799138 434,0.3394581721,0.0021016335\H,8.467444507,0.3393399532,0.0029641075\ H,9.7113385438,2.4935793196,0.0019875469\H,8.4676875942,4.6479015869,0 .0002526738\H,5.980104819,4.6480239866,-0.0007186233\H,4.7362355123,2. 4938321253,0.0004983426\\Version=AM64L-G09RevA.02\State=1-A\HF=-230.70 92354\RMSD=2.128e-09\RMSF=3.164e-05\Dipole=0.0000005,0.,-0.0000154\PG= C01 [X(C6H6)]\\[a] The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 12 minutes 2.7 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 22 13:16:17 2010. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTD-HF(FC)/6-31G(d,p) Freq ---------------------------------------------------------------------- QPErr --- A syntax error was detected in the input line. Check SCRF=Check GenChk RTD-HF(FC)/6-31G ' Last state="GCL" TCursr= 1046 LCursr= 54 Error termination via Lnk1e in /opt/g09/l1.exe at Mon Nov 22 13:16:17 2010. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 ------SNAP------- This are the last lines of the log file; This tells me there is a syntax error, which I do not understand... Here is the (complete) input: %nprocshared=8 %mem=4GB %chk=benzene_tddft.chk # opt freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=connectivity benzol-test tddft 0 1 C 6.52617188 1.28567244 0.00167800 C 7.92133188 1.28567244 0.00167800 C 8.61886988 2.49342344 0.00167800 C 7.92121588 3.70193244 0.00047900 C 6.52639088 3.70185444 0.00000000 C 5.82878988 2.49364844 0.00099600 H 5.97641288 0.33335544 0.00212800 H 8.47083988 0.33315944 0.00299300 H 9.71854988 2.49350344 0.00231200 H 8.47141588 4.65407544 0.00042000 H 5.97626888 4.65413544 -0.00095300 H 4.72918588 2.49383144 0.00081600 1 2 1.5 6 1.5 7 1.0 2 3 1.5 8 1.0 3 4 1.5 9 1.0 4 5 1.5 10 1.0 5 6 1.5 11 1.0 6 12 1.0 7 8 9 10 11 12 Btw, the input was generated using GaussView 5.0; so it should be OK? So my questions are: 1.) is it possible to perform the job in the way I intend to? 2.) is the input correct? 3.) what else can be wrong? Any ideas or hints are really welcome. Thank you in advance, Ernst Horkel, ehorkel[a]ioc.tuwien.ac.at From owner-chemistry@ccl.net Mon Nov 22 22:09:00 2010 From: "Mikael Johansson mikael.johansson]_[iki.fi" To: CCL Subject: CCL: Peterson basis sets Message-Id: <-43196-101122083150-30428-+KPFZiRA9fP0qSCOfS6bQw*server.ccl.net> X-Original-From: Mikael Johansson Content-Type: MULTIPART/MIXED; BOUNDARY="-696237619-1555081583-1290432674=:19082" Date: Mon, 22 Nov 2010 15:31:05 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson##iki.fi] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---696237619-1555081583-1290432674=:19082 Content-Type: TEXT/PLAIN; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8BIT Hello Nazanin, On Mon, 22 Nov 2010, nazanin jamshidi na.jamshidi,+,gmail.com wrote: > I�used�pseudopotential-based augmented correlation-consistent basis sets (aug-cc-pVDZ-PP) [...] > Therefore I don't know how can I omit relativistic effect from these basis sets. You cannot omit relativistic effect from the ECP, they are "built-in". You have to use a non-relativistic ECP, or do an all-electron calculation without including any relativistic effects. The latest NRPP for gold that I am aware of (enlighten me, someone, if there is something newer) is by Schwerdtfeger at al, JCP 91 (1989) 1762. Take a look at: http://www.theochem.uni-stuttgart.de/pseudopotentials/index.en.html Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ ---696237619-1555081583-1290432674=:19082-- From owner-chemistry@ccl.net Mon Nov 22 22:44:00 2010 From: "Sachin Patel twisting_tiger%%hotmail.com" To: CCL Subject: CCL: Pymol and dsv help Message-Id: <-43197-101122081443-5722-YRhPAYxm/xGGuQh9ZPYsiQ{:}server.ccl.net> X-Original-From: "Sachin Patel" Date: Mon, 22 Nov 2010 08:14:41 -0500 Sent to CCL by: "Sachin Patel" [twisting_tiger,+,hotmail.com] Hello, i am a student currently studying at the university of hertfordshire and am in my final year doing my masters. My allocated project is computational chemistry based and i have been using PYMOL and Discovery studio visualiser to some good effect so far, my question is this : what matrices do these softwares use to produce the alignments? i have had problems trying to figure this out and would very much appreciate the help! many thanks sachin From owner-chemistry@ccl.net Mon Nov 22 23:19:00 2010 From: "Dr M Karthikeyan m.karthikeyan:-:ncl.res.in" To: CCL Subject: CCL: open source tool for chemical shift Message-Id: <-43198-101122212522-31387-JgQ3z0Koi+41aPndmjrwpw/a\server.ccl.net> X-Original-From: Dr M Karthikeyan Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Tue, 23 Nov 2010 07:55:04 +0530 MIME-Version: 1.0 Sent to CCL by: Dr M Karthikeyan [m.karthikeyan##ncl.res.in] I am looking for the tools to predict chemical shifts (H,C) from 3D structures (organic molecules) using QC methods. Please suggest the programs (commercial / open source) if available. Sincerely M.Karthikeyan http://moltable.ncl.res.in/ Disclaimer: This message and the information contained herein is proprietary and confidential and subject to the policy statement of the National Chemical Laboratory, Pune, India. You may review the policy at http://www.ncl-india.org/common/webmailDisclaimer.htm From owner-chemistry@ccl.net Mon Nov 22 23:54:00 2010 From: "Hao-Bo Guo guohaobo!A!gmail.com" To: CCL Subject: CCL: convergence failure in NWChem Message-Id: <-43199-101122094531-15715-p6139HDVlE6ofJwEiacyrg+/-server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=000e0cd348fe50ec600495a54e11 Date: Mon, 22 Nov 2010 09:45:22 -0500 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo!^!gmail.com] --000e0cd348fe50ec600495a54e11 Content-Type: text/plain; charset=ISO-8859-1 Hi Indu, You may need to perform an optimization before the frequency calculation (call the driver module). If the convergence fails in optimizing, you may change the maximum iteration number (default 20) in the dft block (e.g., add the line "iterations 100"). Hao-Bo Guo On Mon, Nov 22, 2010 at 1:20 AM, Indu Kaul indu.kaul[-]iiserpune.ac.in < owner-chemistry#,#ccl.net> wrote: > > Sent to CCL by: "Indu Kaul" [indu.kaul+/-iiserpune.ac.in] > Iam facing problem while calculating frequency for indole=pyridine dimer in > m062x/aug-ccpvdz.It is terminated with an error of "error related with > convergence failure"/PLease suggest me to run it normally without any > error.Hereby iam attaching the input file that i have given. > > charge 0 > > geometry > C 0.22595787 1.49582748 -0.22657386 > C 0.70490509 2.74139529 0.25519651 > C -0.22529421 3.73299280 0.61801736 > C -1.57831795 3.46164427 0.49646613 > C -2.03282270 2.21421528 0.01380046 > C -1.14272545 1.21795122 -0.35505649 > C 2.46155091 1.41243630 -0.21782550 > C 2.13991638 2.66157899 0.24831676 > H 0.11505573 4.69922665 0.98865952 > H -2.30845051 4.22038042 0.77374897 > H -3.10329081 2.03526758 -0.07457134 > H -1.48965257 0.25935158 -0.73867508 > H 1.25711883 -0.25912518 -0.82016671 > H 3.43507226 0.96018982 -0.36942861 > H 2.84168142 3.43076328 0.54891561 > N 1.31687164 0.70939294 -0.50915412 > C -0.07870766 -2.06710091 0.57285102 > C -0.77547085 -3.13248813 1.14039988 > C -0.92933762 -4.29757466 0.39420646 > C -0.38206597 -4.34903917 -0.88552062 > C 0.29674948 -3.23000091 -1.36353187 > N 0.45016258 -2.10747409 -0.65509720 > H -1.46740379 -5.15205258 0.80233152 > H 0.05991841 -1.13439971 1.12314792 > H -1.18552475 -3.04252550 2.14399171 > H -0.47665308 -5.23694117 -1.50709884 > H 0.73677294 -3.23400745 -2.36094519 > > > end > > basis "ao basis" spherical > C library aug-cc-pvdz > N library aug-cc-pvdz > H library aug-cc-pvdz > end > dft > xc m06-2x > end > > task dft freq > > > 5> > > --000e0cd348fe50ec600495a54e11 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Indu,
You may need to perform an optimization before the frequency c= alculation (call the driver module). If the convergence fails in optimizing= , you may change the maximum iteration number (default 20) in the dft block= (e.g., add the line "iterations 100").
Hao-Bo Guo

On Mon, Nov 22, 2010 at 1:20 A= M, Indu Kaul indu.kaul[-]iiserpune.ac.in= <owner= -chemistry#,#ccl.net> wrote:

Sent to CCL by: "Indu =A0Kaul" [indu.kaul+/-iiserpune.ac.in]
Iam facing problem while calculating frequency for indole=3Dpyridine dimer = in m062x/aug-ccpvdz.It is terminated with an error of "error related w= ith convergence failure"/PLease suggest me to run it normally without = any error.Hereby iam attaching the input file that i have given.

charge 0

geometry
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.22595787 =A0 =A0 1.49582748 =A0 = =A0-0.22657386
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.70490509 =A0 =A0 2.74139529 =A0 = =A0 0.25519651
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.22529421 =A0 =A0 3.73299280 =A0 =A0= 0.61801736
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.57831795 =A0 =A0 3.46164427 =A0 =A0= 0.49646613
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.03282270 =A0 =A0 2.21421528 =A0 =A0= 0.01380046
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.14272545 =A0 =A0 1.21795122 =A0 =A0= -0.35505649
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.46155091 =A0 =A0 1.41243630 =A0 = =A0-0.21782550
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.13991638 =A0 =A0 2.66157899 =A0 = =A0 0.24831676
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.11505573 =A0 =A0 4.69922665 =A0 = =A0 0.98865952
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.30845051 =A0 =A0 4.22038042 =A0 =A0= 0.77374897
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.10329081 =A0 =A0 2.03526758 =A0 =A0= -0.07457134
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.48965257 =A0 =A0 0.25935158 =A0 =A0= -0.73867508
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.25711883 =A0 =A0-0.25912518 =A0 = =A0-0.82016671
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.43507226 =A0 =A0 0.96018982 =A0 = =A0-0.36942861
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.84168142 =A0 =A0 3.43076328 =A0 = =A0 0.54891561
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.31687164 =A0 =A0 0.70939294 =A0 = =A0-0.50915412
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.07870766 =A0 =A0-2.06710091 =A0 =A0= 0.57285102
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.77547085 =A0 =A0-3.13248813 =A0 =A0= 1.14039988
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.92933762 =A0 =A0-4.29757466 =A0 =A0= 0.39420646
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.38206597 =A0 =A0-4.34903917 =A0 =A0= -0.88552062
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.29674948 =A0 =A0-3.23000091 =A0 = =A0-1.36353187
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.45016258 =A0 =A0-2.10747409 =A0 = =A0-0.65509720
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.46740379 =A0 =A0-5.15205258 =A0 =A0= 0.80233152
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.05991841 =A0 =A0-1.13439971 =A0 = =A0 1.12314792
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.18552475 =A0 =A0-3.04252550 =A0 =A0= 2.14399171
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.47665308 =A0 =A0-5.23694117 =A0 =A0= -1.50709884
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.73677294 =A0 =A0-3.23400745 =A0 = =A0-2.36094519

end

basis "ao basis" spherical
=A0C library aug-cc-pvdz
=A0N library aug-cc-pvdz
=A0H library aug-cc-pvdz
end
dft
xc =A0m06-2x
end

task dft freq

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A05

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY#,#ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST#,#ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--000e0cd348fe50ec600495a54e11--