From owner-chemistry@ccl.net Sun May 26 09:40:00 2019 From: "bonoit bonoit ablux13 ~~ gmail.com" To: CCL Subject: CCL:G: Gaussian 09: Error termination in NtrErr: NtrErr called from FIOCnC. Message-Id: <-53748-190526093930-14813-bQkQxuUdXXOXM3RPJazRVQ##server.ccl.net> X-Original-From: bonoit bonoit Content-Type: text/plain; charset="UTF-8" Date: Sun, 26 May 2019 15:39:23 +0200 MIME-Version: 1.0 Sent to CCL by: bonoit bonoit [ablux13{=}gmail.com] Dear Pablo, I would recommend to try the use of %rwf that split the file in different chunks. Regards, Benoit 2019-05-20 2:23 UTC+02:00, Pablo F. Corregidor pfcorregidor*|*gmail.com : > > Sent to CCL by: "Pablo F. Corregidor" [pfcorregidor%x%gmail.com] > Dear all, > > I performed an ONIOM calculation of a zeolite cluster by ONIOM > methodology (wb97xd/6-31g(d,p):am1) using Gaussian 09 version 9.5 > revision D.01. Optimization run and finished OK but when trying with Freq > calculation I obtained an error message. > > Here is the input file: > > %nprocshared=4 > %nprocs=4 > %chk=C:\Users\pfcor\Desktop\cluster-72T\wB97XD 6-31G(dp) > AM1\freq4\cluster72t.chk > # freq oniom(wb97xd/6-31g(d,p):am1) > > title... > > 0 1 0 1 0 1 > .. > > an here are the last lines from the output file: > > .. > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > > 512 > defal = T LstWrd = 67072 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr called from FIOCnC. > > Ive tryied increasing the %mem but still have the same result. > Is there any solution for this problem? > Kind Regards> > > From owner-chemistry@ccl.net Sun May 26 13:02:01 2019 From: "mo.fateh[]yahoo.com mo.fateh[]yahoo.com" To: CCL Subject: CCL:G: Gaussian 09: Error termination in NtrErr: NtrErr called from FIOCnC. Message-Id: <-53749-190526110641-14604-oeyMu1jrN3fCX6JYwDivUQ a server.ccl.net> X-Original-From: "mo.fateh]|[yahoo.com" Content-Type: multipart/alternative; boundary="----=_Part_9873025_565056100.1558883190148" Date: Sun, 26 May 2019 15:06:30 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "mo.fateh]=[yahoo.com" [mo.fateh]=[yahoo.com] ------=_Part_9873025_565056100.1558883190148 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear=C2=A0Pablo, Why you did not retrieve the info from the checkpoint file using Guess=3Dre= ad instead the program start to calculate the=C2=A0initial guess=C2=A0from = the beginning? Try this and let us know whether it works or no. Mo On Sunday 26 May 2019, 16:25:29 GMT+2, bonoit bonoit ablux13 ~~ gmail= .com wrote: =20 =20 =20 Sent to CCL by: bonoit bonoit [ablux13{=3D}gmail.com] Dear Pablo, I would recommend to try the use of %rwf that split the file in different chunks. Regards, Benoit 2019-05-20 2:23 UTC+02:00, Pablo F. Corregidor pfcorregidor*|*gmail.com : > > Sent to CCL by: "Pablo F. Corregidor" [pfcorregidor%x%gmail.com] > Dear all, > > I performed an ONIOM calculation of a zeolite cluster by ONIOM > methodology (wb97xd/6-31g(d,p):am1) using Gaussian 09 version 9.5 > revision D.01. Optimization run and finished OK but when trying with Freq > calculation I obtained an error message. > > Here is the input file: > > %nprocshared=3D4 > %nprocs=3D4 > %chk=3DC:\Users\pfcor\Desktop\cluster-72T\wB97XD 6-31G(dp) > AM1\freq4\cluster72t.chk > # freq oniom(wb97xd/6-31g(d,p):am1) > > title... > > 0 1 0 1 0 1 > .. > > an here are the last lines from the output file: > > .. > dumping /fiocom/, unit =3D 3 NFiles =3D=C2=A0 =C2=A0 1 SizExt =3D=C2=A0 = =C2=A0 524288 WInBlk =3D > > 512 >=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 defa= l =3D T LstWrd =3D=C2=A0 =C2=A0 =C2=A0 67072 FType=3D2 FMxFil=3D10000 > >=C2=A0 Number=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 >=C2=A0 Base=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480 >=C2=A0 End=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 67072 >=C2=A0 End1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 67072 >=C2=A0 Wr Pntr=C2=A0 =C2=A0 =C2=A0 =C2=A0 20480 >=C2=A0 Rd Pntr=C2=A0 =C2=A0 =C2=A0 =C2=A0 20480 >=C2=A0 Length=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 46592 >=C2=A0 Error termination in NtrErr: >=C2=A0 NtrErr called from FIOCnC. > > Ive tryied increasing the %mem but still have the same result. > Is there any solution for this problem? > Kind Regards> > > -=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=20 ------=_Part_9873025_565056100.1558883190148 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Pablo,

Why you did not retrieve the info from the checkp= oint file using Guess=3Dread instead the program start to calculate <= span style=3D"color: rgb(0, 0, 0); font-family: Minion W08; font-size: 16px= ;">the initial guess=  from the beginning? Try this and let us know whether it= works or no.

Mo
=20
=20
On Sunday 26 May 2019, 16:25:29 GMT+2, bonoit bonoit ab= lux13 ~~ gmail.com <owner-chemistry,,ccl.net> wrote:



Sent to CC= L by: bonoit bonoit [ablux13{=3D}gmail.com]
Dear = Pablo,

I would recomme= nd to try the use of %rwf that split the file in
= different chunks.

Rega= rds,

Benoit
<= div dir=3D"ltr">
2019-05-20 2:23 UTC+02:00, Pablo= F. Corregidor
pfcorregidor*|*gmail.com <owner= -chemistry=3D=3D=3Dccl.net>:
>
> Sent to CCL by: "Pablo F. Corregidor" [pfcorregidor%x%gm= ail.com]
> Dear all,
>
> I performed an ONIOM calculation of a = zeolite cluster by ONIOM
> methodology (wb97xd= /6-31g(d,p):am1) using Gaussian 09 version 9.5
&g= t; revision D.01. Optimization run and finished OK but when trying with Fre= q
> calculation I obtained an error message.
>
> Here is the in= put file:
>
> %np= rocshared=3D4
> %nprocs=3D4
> %chk=3DC:\Users\pfcor\Desktop\cluster-72T\wB97XD 6-31G(dp)
> AM1\freq4\cluster72t.chk
> # freq oniom(wb97xd/6-31g(d,p):am1)
>= ;
> title...
>
> 0 1 0 1 0 1
> ..<= br>
>
> an here are t= he last lines from the output file:
>
> ..
> dumping /fiocom/, = unit =3D 3 NFiles =3D    1 SizExt =3D    524288 WInBlk= =3D
>
> 512
<= /div>
>              =       defal =3D T LstWrd =3D      67072 FTyp= e=3D2 FMxFil=3D10000
>
>  Number              0
<= /div>
>  Base          &nb= sp; 20480
>  End      &nbs= p;     67072
>  End1  &nb= sp;         67072
>  = Wr Pntr        20480
>&nb= sp; Rd Pntr        20480
>= ;  Length          46592
>  Error termination in NtrErr:
>= ;  NtrErr called from FIOCnC.
>
=
> Ive tryied increasing the %mem but still have the sam= e result.
> Is there any solution for this pro= blem?
> Kind Regards>
>
>



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If your ma= il bounces from CCL with 5.7.1 error, check:
------=_Part_9873025_565056100.1558883190148-- From owner-chemistry@ccl.net Sun May 26 23:06:00 2019 From: "Mo Fateh mo.fateh{}yahoo.com" To: CCL Subject: CCL:G: Confusion in the step 2 for computing the fluorescence by Gaussian Message-Id: <-53750-190526204738-2863-EP4Kje1rFFKUvYJ9I0z9wA^_^server.ccl.net> X-Original-From: "Mo Fateh" Date: Sun, 26 May 2019 20:47:36 -0400 Sent to CCL by: "Mo Fateh" [mo.fateh#%#yahoo.com] Dear CCL Members, Accordin to this site: http://gaussian.com/scrf/?tabid=7 there is seven steps for computing the molecular fluorescence. I have some confusion on the results of second step (Step 2: Vertical excitation with linear response solvation). Please read the following copied statements: "The vertical excitation (absorption) to the first excited state from the non-equilibrium solvation linear response calculation: Excited State 1: Singlet-A" 4.3767 eV 283.28 nm f=0.0000 =0.000 Thus, the ground state to first excited state absorption is at 283.28 nm, computed via the linear-response approach." My question is: How they consider the vertical excitation (absorption) to the first excited state with zero oscillator strength? Is it a mistake? where one should use the excitation that corrosponds to the highest oscillator strength. Another question: Is the excitation from the ground state to the frist excited state refered to electronic transition from HOMO to LUMO or this is not a general rule? With thanks, Mo