From chemistry-request@ccl.net Fri Mar 25 00:58:06 2005
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Date: Fri, 25 Mar 2005 00:57:53 -0500
From: Kadir Diri <kadir <> visual1.chem.pitt.edu>
Subject: Re: CCL:optimization steps in qst3 calculation
In-reply-to: <1111593877.2407.7.camel <> chief.chem-eng.northwestern.edu>
To: Jim Pfaendtner <pfaendtner <> northwestern.edu>
Cc: chemistry <> ccl.net
Message-id: <4243A861.3050004 <> visual1.chem.pitt.edu>
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Hi! Do you mean the program crashes or just stops because it exceeds 
some default number of cycles?
Why don`t you just take the last geometry and use it as a guess for the 
TS and start over.
kadir


Jim Pfaendtner wrote:

>Hi,
>
>I'm using G03 to optimize to a TS using QST3.  It seems that after 100
>optimization steps/cycles the calculation always crashes.  I have used
>opt(qst3,maxcycle=XXX) and changed XXX from 200 to 800 with no luck. 
>Every time I get 100 cycles, no more.  I haven't had any luck restarting
>the calculations, either, with QST3.  I've tried opt(restart,.....) and
>geom=allcheck guess=read.
>
>Does anyone know how I can fix this? 
>
>Thanks,
>Jim
>
>
>
>
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From chemistry-request@ccl.net Fri Mar 25 08:51:52 2005
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From: "Olegas Eicher-Lorka" <lorka{at}ktl.mii.lt>
To: <chemistry{at}ccl.net>
Subject: Freq error Message #2070
Date: Fri, 25 Mar 2005 14:28:55 +0200
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 Hi,
 I'm trying to perform G03W a big freq calculation using BLYP/6-311+G** =
basis,=20
but the job ends with an error message:
 Sever error Message #2070

and at the end of out file:
Dipole        =3D 6.95920931D-01 6.49203823D-01 3.94000663D-02
 Polarizability=3D 5.63250785D+02 1.17934334D+01 1.82080865D+02
                -1.88453061D+01 4.82035072D+00 1.18769836D+02
 HyperPolar    =3D 1.32287311D+04 8.41543840D+01-2.89946094D+02
                -3.65079548D+01-9.91339616D+02-2.84116378D+01
                 3.28443989D+00 7.43480706D+01 8.58822331D+00
                -4.10543079D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---       nan       nan       nan       nan       nan   =
    nan
 Low frequencies ---       nan       nan       nan
 Molecule is non-linear but NTrRo=3D0.
 Error termination via Lnk1e in C:\G03W\l716.exe at Fri Mar 25 00:28:54 =
2005.
 Job cpu time:  6 days  6 hours 46 minutes 36.0 seconds.
 File lengths (MBytes):  RWF=3D    302 Int=3D      0 D2E=3D      0 =
Chk=3D     33 Scr=3D      1
Does anybody knows how to fix this?
Thanks a lot     Olegas


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<BODY bgColor=3D#ffffff>
<DIV>&nbsp;Hi,<BR>&nbsp;I'm trying to perform G03W a big freq =
calculation using=20
BLYP/6-311+G** basis,&nbsp;<BR>but the job ends with an error =
message:</DIV>
<DIV>&nbsp;Sever error Message #2070</DIV>
<DIV><FONT size=3D1></FONT>&nbsp;</DIV>
<DIV>and at the end of out file:</DIV>
<DIV><FONT size=3D2>Dipole&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =3D =

6.95920931D-01 6.49203823D-01 3.94000663D-02<BR>&nbsp;Polarizability=3D=20
5.63250785D+02 1.17934334D+01=20
1.82080865D+02<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
-1.88453061D+01 4.82035072D+00=20
1.18769836D+02<BR>&nbsp;HyperPolar&nbsp;&nbsp;&nbsp; =3D 1.32287311D+04=20
8.41543840D+01-2.89946094D+02<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
-3.65079548D+01-9.91339616D+02-2.84116378D+01<BR>&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =

3.28443989D+00 7.43480706D+01=20
8.58822331D+00<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
-4.10543079D+01<BR>&nbsp;Full mass-weighted force constant =
matrix:<BR>&nbsp;Low=20
frequencies ---&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nan<BR>&nbsp;Low frequencies=20
---&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
nan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nan<BR>&nbsp;Molecule is =
non-linear but=20
NTrRo=3D0.<BR>&nbsp;Error termination via Lnk1e in C:\G03W\l716.exe at =
Fri Mar 25=20
00:28:54 2005.<BR>&nbsp;Job cpu time:&nbsp; 6 days&nbsp; 6 hours 46 =
minutes 36.0=20
seconds.<BR>&nbsp;File lengths (MBytes):&nbsp; RWF=3D&nbsp;&nbsp;&nbsp; =
302=20
Int=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 =
D2E=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0=20
Chk=3D&nbsp;&nbsp;&nbsp;&nbsp; 33 Scr=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
1<BR></FONT>Does anybody knows how to fix this?<BR>Thanks a=20
lot&nbsp;&nbsp;&nbsp;&nbsp; Olegas<BR><BR></DIV></BODY></HTML>

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From chemistry-request@ccl.net Fri Mar 25 13:51:43 2005
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Date: Fri, 25 Mar 2005 12:30:05 -0500 (EST)
From: jz7 _(a)_ duke.edu
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Subject: warning in meadionize
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Dear all,

I was trying to use Meadionize program to add counter-ions to my system.
But in the log file, I found the following warning message:

WARNING: SAVanal_calc: vertex found with count = 1
WARNING: SAVanal_calc: vertex found with count = 1
WARNING: SAVanal_calc: vertex found with count = 2
WARNING: SAVanal_calc: vertex found with count = 1
WARNING: SAVanal_calc: vertex found with count = 2

And I checked my system. There are several Cl atoms at the vertex of the
water box (explicit water box solvent for protein system). Is this
normal? Does anyone know why this is happening?

Thanks a lot!