From owner-chemistry@ccl.net Sat Feb 11 10:38:00 2012 From: "partha kundu partha1kundu[A]gmail.com" To: CCL Subject: CCL:G: Frequency in internal coordinate Message-Id: <-46281-120211003751-30576-mruRJteVrKCjzCRLop9k6A:_:server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=e89a8f3b9c4df3695c04b8a9a474 Date: Sat, 11 Feb 2012 11:07:03 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu.:.gmail.com] --e89a8f3b9c4df3695c04b8a9a474 Content-Type: text/plain; charset=ISO-8859-1 Thank you Jens for your kind help. regards. Partha On Fri, Feb 10, 2012 at 2:53 PM, Jens Spanget-Larsen spanget__ruc.dk < owner-chemistry++ccl.net> wrote: > ** > Dear Partha, > I enclose an example of a G09 run on H2O with freq(internal). As you see > in the part of the output listed below, you get an analysis of the three > vibrational modes in terms of internal coordinates (nuclear distances and > angle) and percentage contributions. > Yours, Jens >--< > > ****************************************** > Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 > 10-Feb-2012 > ****************************************** > ------------------------------ > #T B3LYP/6-31G* freq(internal) > ------------------------------ > ---------- > Water, H2O > ---------- > O 0 0. 0. 0.08212 > H 0 0. 0.76156 -0.51661 > H 0 0. -0.76156 -0.51661 > > ---------------------------- > ! Initial Parameters ! > ! (Angstroms and Degrees) ! > -------------------------- > -------------------------- > ! Name Definition Value Derivative > Info. ! > > -------------------------------------------------------------------------------- > ! R1 R(1,2) 0.9687 calculate D2E/DX2 > analytically ! > ! R2 R(1,3) 0.9687 calculate D2E/DX2 > analytically ! > ! A1 A(2,1,3) 103.6519 calculate D2E/DX2 > analytically ! > > -------------------------------------------------------------------------------- > > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 8 0 0.000000 0.000000 0.119746 > 2 1 0 0.000000 0.761558 -0.478983 > 3 1 0 0.000000 -0.761558 -0.478983 > --------------------------------------------------------------------- > > Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering > activities (A**4/AMU), depolarization ratios for plane and unpolarized > incident light, reduced masses (AMU), force constants (mDyne/A), > and normal coordinates: > 1 2 3 > A1 A1 B2 > Frequencies -- 1713.0841 3727.4759 3849.5164 > Red. masses -- 1.0825 1.0454 1.0810 > Frc consts -- 1.8717 8.5574 9.4383 > IR Inten -- 75.7872 1.6946 19.3828 > Atom AN X Y Z X Y Z X > Y Z > 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 > 0.00 > 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 > 0.44 > 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 > -0.44 > > ---------------------------- > ! Normal Mode 1 ! > -------------------------- > -------------------------- > ! Name Definition Value Relative Weight > (%) ! > > -------------------------------------------------------------------------------- > ! R1 R(1,2) 0.0527 > 5.6 ! > ! R2 R(1,3) 0.0527 > 5.6 ! > ! A1 A(2,1,3) -0.8311 > 88.7 ! > > -------------------------------------------------------------------------------- > ---------------------------- > ! Normal Mode 2 ! > -------------------------- > -------------------------- > ! Name Definition Value Relative Weight > (%) ! > > -------------------------------------------------------------------------------- > ! R1 R(1,2) 0.7355 > 49.7 ! > ! R2 R(1,3) 0.7355 > 49.7 ! > > -------------------------------------------------------------------------------- > ---------------------------- > ! Normal Mode 3 ! > -------------------------- > -------------------------- > ! Name Definition Value Relative Weight > (%) ! > > -------------------------------------------------------------------------------- > ! R1 R(1,2) -0.7603 > 50.0 ! > ! R2 R(1,3) 0.7603 > 50.0 ! > > -------------------------------------------------------------------------------- > > Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. > Normal termination of Gaussian 09 at Fri Feb 10 10:20:44 2012. > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 2710 > Dept. of Science (18.1) Fax: +45 4674 3011 > Roskilde University Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget**ruc.dk > DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget > ------------------------------------------------------ > > > On 2/9/2012 18:42, partha kundu partha1kundu(a)gmail.com wrote: > > Dear All, > I want to calculate the freqency in G09 in terms of internal coordinates > so that I can get the contribution of each motion in terms of percentage.I > know I have to use ModRedundant and IntModes keyword, but after several > trial I failed to do so. Can anybody help me in doing so with an example of > a small molecule. > My inputs are: > %chk=z.chk > # opt=ModRedundant hf/3-21g > > Title Card Required > > 0 1 > > Mol. Spec. > > > & > > %chk=z.chk > # freq=(IntModes,raman) hf/3-21g geom=check > Title Card Required > 0 1 > > Partha > > > > > > > ======= > Email scanned by PC Tools - No viruses or spyware found. > (Email Guard: 9.0.0.888, Virus/Spyware Database: 6.19230) > http://www.pctools.com > ======= > --e89a8f3b9c4df3695c04b8a9a474 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 VGhhbmsgeW91IEplbnMgZm9yIHlvdXIga2luZCBoZWxwLjxicj5yZWdhcmRzLjxicj5QYXJ0aGEg PGJyPgo8YnI+PGJyPjxkaXYgY2xhc3M9ImdtYWlsX3F1b3RlIj5PbiBGcmksIEZlYiAxMCwgMjAx MiBhdCAyOjUzIFBNLCBKZW5zIFNwYW5nZXQtTGFyc2VuIDxhIGhyZWY9Imh0dHA6Ly9zcGFuZ2V0 X19ydWMuZGsiPnNwYW5nZXRfX3J1Yy5kazwvYT4gPHNwYW4gZGlyPSJsdHIiPiZsdDs8YSBocmVm PSJtYWlsdG86b3duZXItY2hlbWlzdHJ5QGNjbC5uZXQiPm93bmVyLWNoZW1pc3RyeUBjY2wubmV0 PC9hPiZndDs8L3NwYW4+IHdyb3RlOjxicj4KCjxibG9ja3F1b3RlIGNsYXNzPSJnbWFpbF9xdW90 ZSIgc3R5bGU9Im1hcmdpbjowcHQgMHB0IDBwdCAwLjhleDtib3JkZXItbGVmdDoxcHggc29saWQg 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