From owner-chemistry.,at,.ccl.net Wed Sep 14 11:08:00 2011 From: "Sergio Manzetti sergio.manzetti^^^gmail.com" To: CCL Subject: CCL:G: Question on Charge distribution Gaussian Message-Id: <-45448-110914110720-11176-bJK43DAxQVgwk+Yv/FSDDw/./server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=20cf3071cd346dc53304ace81d96 Date: Wed, 14 Sep 2011 17:07:12 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti]~[gmail.com] --20cf3071cd346dc53304ace81d96 Content-Type: text/plain; charset=ISO-8859-1 Marcelo, sorry for the confusion, but I included the example of a non-charge variant which is completely running fine. I wanted basically to include the settings for the Ar-NH+ run. In order to show you the exact file for the charged variant here it is: %Mem=1900MB #P B3LYP/6-311+G* # Opt # polar # Gfinput IOP(6/7=3) Pop=full Density Test # Units(Ang,Deg) Input file generated by gabedit... 1 1 C 0 3.660609 0.062684 -0.055216 C 0 1.307244 -1.631340 0.059945 C 0 1.170487 -0.169562 0.031325 C 0 2.301480 0.653081 0.001556 C 0 -0.135160 0.412793 0.012876 C 0 -1.309095 -0.419808 -0.020969 C 0 -1.132231 -1.862188 -0.010636 C 0 0.094703 -2.419354 0.026699 H 0 -2.006512 -2.493442 -0.040192 C 0 2.154020 2.057523 -0.023195 C 0 -0.259838 1.834345 0.013191 C 0 0.909727 2.632740 -0.002590 H 0 0.805942 3.713275 -0.002350 C 0 -1.553070 2.418646 0.030481 C 0 -2.547190 0.229138 -0.016917 C 0 -2.672197 1.633154 0.033417 H 0 -3.663629 2.064808 0.059241 H 0 -1.645704 3.499523 0.039276 H 0 0.192896 -3.500656 0.043701 N 0 -3.821518 -0.509124 -0.050102 O 0 -4.778414 0.005116 0.520821 O 0 -3.876347 -1.573835 -0.659021 H 0 3.051896 2.662178 -0.053512 C 0 2.526362 -2.209914 0.152378 H 0 2.607107 -3.292696 0.192983 N 0 4.653782 0.816006 -0.340374 H 0 5.528681 0.288307 -0.362329 C 0 3.786190 -1.418235 0.267624 H 0 4.593806 -1.883995 0.548544 On Wed, Sep 14, 2011 at 2:58 PM, Marcelo Puiatti wrote: > Sergio there is a mistake in your setting. > > before the coordinates you should include the charge and multiplicity, > in your case it should be > > 1 1 > > instead of 0 1 > > > Marcelo > > > > On 14 September 2011 13:50, Sergio Manzetti sergio.manzetti ~ > gmail.com wrote: > > Dear CCLrs. I am running calculations on a nitrenium molecule, with the > > positively charge Ar-NH+ using Gaussian. The charge is assigned on the > > Nitrogen atom in the input file ( in accord to literature), however in > the > > results it becomes localized on neighbour atoms, at times as distance as > a > > phenyl ring away. Is this the peculiar nature of the charged molecules, > or > > am I running the wrong setting? > > > > The input is: > > > > #P B3LYP/6-311+G* > > # Opt > > # polar > > # Gfinput IOP(6/7=3) Pop=full Density Test > > # Units(Ang,Deg) > > > > Dinitropyrene > > > > 0 1 > > C 1.18010000 -0.27278000 -0.00014000 > > C 2.60899000 -0.24741000 -0.00009000 > > C 1.13615000 2.20214000 0.00041000 > > C 2.56505000 2.22752000 0.00080000..... > > > > > > Thanks > > > > Sergio > > > --20cf3071cd346dc53304ace81d96 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Marcelo, sorry for the confusion, but I included the example of a non-charg= e variant which is completely running fine. I wanted basically to include t= he settings for the Ar-NH+ run. In order to show you the exact file for the= charged variant here it is:

%Mem=3D1900MB
#P B3LYP/6-311+G*
# Opt
#=A0 polar
# Gfinput= IOP(6/7=3D3)=A0 Pop=3Dfull=A0 Density=A0 Test
# Units(Ang,Deg)

= Input file generated by gabedit...

1 =A0=A0=A0 1 =A0=A0=A0
C=A0= =A0=A0 0=A0=A0=A0 3.660609=A0=A0=A0 0.062684=A0=A0=A0 -0.055216
C=A0=A0=A0 0=A0=A0=A0 1.307244=A0=A0=A0 -1.631340=A0=A0=A0 0.059945
C=A0= =A0=A0 0=A0=A0=A0 1.170487=A0=A0=A0 -0.169562=A0=A0=A0 0.031325
C=A0=A0= =A0 0=A0=A0=A0 2.301480=A0=A0=A0 0.653081=A0=A0=A0 0.001556
C=A0=A0=A0 0= =A0=A0=A0 -0.135160=A0=A0=A0 0.412793=A0=A0=A0 0.012876
C=A0=A0=A0 0=A0= =A0=A0 -1.309095=A0=A0=A0 -0.419808=A0=A0=A0 -0.020969
C=A0=A0=A0 0=A0=A0=A0 -1.132231=A0=A0=A0 -1.862188=A0=A0=A0 -0.010636
C= =A0=A0=A0 0=A0=A0=A0 0.094703=A0=A0=A0 -2.419354=A0=A0=A0 0.026699
H=A0= =A0=A0 0=A0=A0=A0 -2.006512=A0=A0=A0 -2.493442=A0=A0=A0 -0.040192
C=A0= =A0=A0 0=A0=A0=A0 2.154020=A0=A0=A0 2.057523=A0=A0=A0 -0.023195
C=A0=A0= =A0 0=A0=A0=A0 -0.259838=A0=A0=A0 1.834345=A0=A0=A0 0.013191
C=A0=A0=A0 0=A0=A0=A0 0.909727=A0=A0=A0 2.632740=A0=A0=A0 -0.002590
H=A0= =A0=A0 0=A0=A0=A0 0.805942=A0=A0=A0 3.713275=A0=A0=A0 -0.002350
C=A0=A0= =A0 0=A0=A0=A0 -1.553070=A0=A0=A0 2.418646=A0=A0=A0 0.030481
C=A0=A0=A0 = 0=A0=A0=A0 -2.547190=A0=A0=A0 0.229138=A0=A0=A0 -0.016917
C=A0=A0=A0 0= =A0=A0=A0 -2.672197=A0=A0=A0 1.633154=A0=A0=A0 0.033417
H=A0=A0=A0 0=A0=A0=A0 -3.663629=A0=A0=A0 2.064808=A0=A0=A0 0.059241
H=A0= =A0=A0 0=A0=A0=A0 -1.645704=A0=A0=A0 3.499523=A0=A0=A0 0.039276
H=A0=A0= =A0 0=A0=A0=A0 0.192896=A0=A0=A0 -3.500656=A0=A0=A0 0.043701
N=A0=A0=A0 = 0=A0=A0=A0 -3.821518=A0=A0=A0 -0.509124=A0=A0=A0 -0.050102
O=A0=A0=A0 0= =A0=A0=A0 -4.778414=A0=A0=A0 0.005116=A0=A0=A0 0.520821
O=A0=A0=A0 0=A0=A0=A0 -3.876347=A0=A0=A0 -1.573835=A0=A0=A0 -0.659021
H= =A0=A0=A0 0=A0=A0=A0 3.051896=A0=A0=A0 2.662178=A0=A0=A0 -0.053512
C=A0= =A0=A0 0=A0=A0=A0 2.526362=A0=A0=A0 -2.209914=A0=A0=A0 0.152378
H=A0=A0= =A0 0=A0=A0=A0 2.607107=A0=A0=A0 -3.292696=A0=A0=A0 0.192983
N=A0=A0=A0 = 0=A0=A0=A0 4.653782=A0=A0=A0 0.816006=A0=A0=A0 -0.340374
H=A0=A0=A0 0=A0=A0=A0 5.528681=A0=A0=A0 0.288307=A0=A0=A0 -0.362329
C=A0= =A0=A0 0=A0=A0=A0 3.786190=A0=A0=A0 -1.418235=A0=A0=A0 0.267624
H=A0=A0= =A0 0=A0=A0=A0 4.593806=A0=A0=A0 -1.883995=A0=A0=A0 0.548544


On Wed, Sep 14, 2011 at 2:58 PM, Marcelo Puiatt= i <marcel= o.puiatti_-_gmail.com> wrote:
Sergio there is a mistake in your setting.<= br>
before the coordinates you should include the charge and multiplicity,
in your case it should be

1 1

instead of 0 1


Marcelo



On 14 September 2011 13:50, Sergio Manzetti sergio.manzetti ~
gmail.com <owner-chemistry_-_ccl.net> wrote:
> Dear CCLrs. I am running calculations on a nitrenium molecule, with th= e
> positively charge Ar-NH+ using Gaussian. The charge is assigned on the=
> Nitrogen atom in the input file ( in accord to literature), however in= the
> results it becomes localized on neighbour atoms, at times as distance = as a
> phenyl ring away. Is this the peculiar nature of the charged molecules= , or
> am I running the wrong=A0 setting?
>
> The input is:
>
> #P B3LYP/6-311+G*
> # Opt
> #=A0 polar
> # Gfinput IOP(6/7=3D3)=A0 Pop=3Dfull=A0 Density=A0 Test
> # Units(Ang,Deg)
>
> Dinitropyrene
>
> 0 1
> =A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.18010000=A0= =A0 -0.27278000=A0=A0 -0.00014000
> =A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.60899000=A0= =A0 -0.24741000=A0=A0 -0.00009000
> =A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.13615000=A0= =A0=A0 2.20214000=A0=A0=A0 0.00041000
> =A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.56505000=A0= =A0=A0 2.22752000=A0=A0=A0 0.00080000.....
>
>
> Thanks
>
> Sergio
>



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