From owner-chemistry@ccl.net Sat Aug 15 14:49:01 2015
From: "Dr. Daniel Glossman-Mitnik dglossman++gmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: Error in termination for a transition state of large organic molecule
Message-Id: <-51585-150815144728-14340-Smh/hLSx4idhQLvyMrxJhA .. server.ccl.net>
X-Original-From: "Dr. Daniel Glossman-Mitnik" <dglossman::gmail.com>
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Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman|*|gmail.com]

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Hi,

First, in your Input, Which is the idea of using %OldChk and %Chk ? Moreover=
, you are using the same name for the .chk . If you are starting from a prev=
ious Chk, then in your Input route, it must be Geom=3DCheck and not Geom=3DC=
onnectivity.

Second, if you are including the geometry of your system within the Input, t=
he you do not need %OldChk. In this case, Geom=3DConnectivity is OK, but you=
 must be sure that you have included the connectivity numbers in your Input.=


Third, please check that you have asigned the corresponding Low, Medium and H=
igh levels to every atom in your Input.

If you will, please send me the complete GJF Input file, and I can check whi=
ch could be your problem.

Best regards,

Daniel=20

****************************************************************************=
*****
Dr. Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS - CIMAV
Departamento de Medio Ambiente y Energ=C3=ADa
Miguel de Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih 31136 - M=C3=A9xico
Tel=C3=A9fono: +52 614 4391151	Lab: +52 614 4394805
Secretar=C3=ADa: +52 614 4391170	FAX: +52 614 4394884
Correo electr=C3=B3nico:  daniel.glossman:+:cimav.edu.mx
                                 dglossman:+:gmail.com
P=C3=A1gina WEB: http://www.cimav.edu.mx/cv/daniel.glossman
****************************************************************************=
******


> El 15/08/2015, a las 10:36, Mallika Khare mkhare__mtu.edu <owner-chemistry=
:+:ccl.net> escribi=C3=B3:
>=20
> Hello Igors
>=20
> As per your guidance, I tried increasing the optimization cycles,used Calc=
FC and also used SCF=3DXQC. But, everytime I am getting the same result (Err=
or in Termination). The output is ending after the rotational constant calcu=
lation.
>=20
> I would be very thankful to you, if you could look at my input output(atta=
ched below)and guide me what can be done.
>=20
> Many Thanks and Regards
> Mallika Khare
>=20
> Here's my input and output:
> Input:
> %nprocshared=3D12
> %mem=3D30GB
> %OldChk=3Dfile_name.chk
> %Chk=3Dfile_name.chk
> #p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq oniom(b3lyp/3-21+g=
*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)
> geom=3Dconnectivity
>=20
> Reacrtant
>=20
> -3 2 0 2 0 2 0 2 0 2 0 2
>=20
>=20
> Output
>=20
>  90          1           0        5.940783    1.161302   -1.505445
>      91          1           0        4.214536    1.555958    0.749945
>      92          8           0       -7.269357   -0.588603   -0.813879
>      93          1           0       -7.352913   -1.345087   -0.172271
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      0.0701555      0.0201527      0.0192135
>  Leave Link  202 at Sat Aug 15 06:39:14 2015, MaxMem=3D  4026531840 cpu:  =
       0.1
>  (Enter /share/apps/gaussian/D01/g09/l9999.exe)
>=20
>=20
>  A people that values its privileges above its principles soon loses both.=

>  -- Dwight D. Eisenhower
>  Error termination request processed by link 9999.
>  Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at S=
at Aug 15 06:39:14 2015.
>  Job cpu time:       1 days 13 hours 27 minutes 31.6 seconds.
>  File lengths (MBytes):  RWF=3D   4865 Int=3D      0 D2E=3D      0 Chk=3D =
    70 Scr=3D      2
> Error: segmentation violation
>    rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
>    rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690
>    rsi 000000000000000b, rdi 000000000001fa18, r8  00002aaaaaaaf620
>    r9  0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206
>    r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8
>    r15 00000000000003e6
>=20
>=20
> On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu <owner-che=
mistry!=3D!ccl.net> wrote:
> =3D Hello Igors Mihailovs
>=20
> Thank you very much for your quick=3D response.
>=20
> My output didn't terminate at all a=3D s per the input I provided. The geo=
metry optimization does not converge as =3D per the output I received. I did=
n't attach the output because it is rea=3D lly long but, I can show the last=
 RMS Force and Displacement values. They a=3D re as follows:
>=20
> Item =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 Value =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0Threshold =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0Converged?
> =3DC2=3DA0Maximum Force =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA00.030490 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 0.000450 =3DC2=3DA0=3D =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3DC2=3DA0=3D=

> =3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Force =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0=3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.004366 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.000300 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 NO=3DC2=3DA0
> =3DC2=3D =3DA0Maximum Displacement =3DC2=3DA0 =3DC2=3DA0 0.372605 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 0.001800 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0NO=3DC2=3DA0
> =3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Displacement =3DC2=3DA0 =3DC2=3DA0=3D 0=
.068999 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA00.0=3D 01200 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3D =3DC2=3DA0
> =3DC2=3DA0Predicted change in Energy=3D3D-6.415468D-03
> =3DC2=3DA0
> I am really thankful to you for the information you provi=3D ded and will t=
ry to implement these techniques you told me in your previous=3D email.
>=20
> Many Thanks and Regards
> Mallika Khare
>=20
>=20
>=20
>=20
>=20
> On Thu, Aug 13, 2015 a=3D t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-gm=
ail.com <owner-chemistry:_:ccl.net>=3D wrote:
> Dear Mallika,
>=20
> At which exactly part of calculation does =3D it terminate? =46rom Your ou=
tput (which is just some last lines in file) nobo=3D dy is able to determine=
 whether this is SCF convergence failure or Geometry=3D optimization failure=
, or something else...
>=20
> If it is geometry =3D optimization that does not converge, You can probabl=
y increase MaxCycle of =3D it, too, not just for SCF: Opt=3D3D(QST3,NoEigenT=
est,MaxCyc=3D3D2048). Also (an=3D d better), Opt=3D3DCalcFC might have helpe=
d =3DE2=3D80=3D93 as You are requesting f=3D requency calculation after the O=
pt, I assume You have resources for it. To =3D use it, determine the step wh=
ere Your calculation was most close to converg=3D ence, e. g. by using this c=
ommand (stolen from "Exploring Chemistry wi=3D th Electronic Structure Metho=
ds" by Foresman and Frisch):
>=20
> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-ou=3D tput-file=
 | grep -v '\\\\'
>=20
> and choosing the step =3D with the least values; then adding to Your next i=
nput file keyword Geom=3D3D(=3D Check,Step=3D3DN) where N is number of the b=
est step. And Opt=3D3D(QST3,NoEigen=3D Test,MaxCyc=3D3D2048,CalcFC).
>=20
> It is also quite convenient to us=3D e XQC or YQC instead of QC nowadays: X=
QC is using quadratic algorithm only =3D if regular SCF does not converge, w=
hereas YQC is doing steepest descent fol=3D lowing by regular SCF and only i=
f the last fails does QC (however, YQC does=3D not work in all cases, see, e=
. g. http://ccl.net/cgi-bin/ccl/mess=3D age-new?2015+05+30+001). Sometimes S=
CF=3D3DFermi helps, too. See http://www.ccl.net/cca/documents/dyoung/topics-=
orig/converge.=3D html for further options.
>=20
> With =3D best wishes,
> Igors=3D Mihailovs (engineer)
> Institute of Solid State Physics
> University of Latvia
>=20
>=20
> 2015-08-13 19:19 GMT+03:00 Mallika=3D Khare mkhare__mtu.edu=3D <owner-chem=
istry]^[ccl.net>:
> <=3D blockquote class=3D3D"gmail_quote" style=3D3D"margin:0 0 0 .8ex;borde=
r-left:1px=3D #ccc solid;padding-left:1ex">
>=20
> Sent to CCL by: "Mallika=3DC2=3DA0 Khare" [mkhare- -mtu.edu]
> Hello
> I am struggling hard to get my job terminated. But, at this point I
> couldn't figure out the reason for this error stated below. I checked b=3D=
 y
> increasing the maxcycle of SCF,increasing the memory and also checked my c=
heckpoint file but even then it is not optimized.(Using Geom=3D3DAllCheck al=
so makes no difference)
> I would be very thankful if anyone can help me with this problem.
> Thanks and Regards
> Malllika Khare
> mkhare[A]mt=3D u.edu
>=20
> Input
> %nprocshared=3D3D12
> %mem=3D3D30GB
> %OldChk=3D3Dfilename.chk
> %Chk=3D3Dfilename.chk
> #p opt=3D3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
> scf=3D3D(qc,tight,maxcycle=3D3D6500)
> geom=3D3Dconnectivity
>=20
> Output
> Error termination request processed by link 9999.
> =3DC2=3DA0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l999=
9.exe=3D at
> Wed Aug 12 09:49:37 2015.
> =3DC2=3DA0Job cpu time:=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA03 days=3D=
C2=3DA0 5 hours 47 minut=3D es=3DC2=3DA0 0.4 seconds.
> =3DC2=3DA0File lengths (MBytes):=3DC2=3DA0 RWF=3D3D=3DC2=3DA0 =3DC2=3DA0 1=
50 Int=3D3D=3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 0 D2E=3D3D=3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 0 Chk=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA070
> Scr=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 2
> Error: segmentation violation
> =3DC2=3DA0 =3DC2=3DA0rax 0000000000000000, rbx ffffffffffffffff, rcx fffff=
fffffffff=3D ff
> =3DC2=3DA0 =3DC2=3DA0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007=
fffffffa6=3D e0
> =3DC2=3DA0 =3DC2=3DA0rsi 000000000000000b, rdi 000000000002a8ac, r8=3DC2=3D=
A0 00002aaaa=3D aaaf620
> =3DC2=3DA0 =3DC2=3DA0r9=3DC2=3DA0 0000000000000000, r10 00007fffffff9ef0, r=
11 000000000=3D 0000202
> =3DC2=3DA0 =3DC2=3DA0r12 0000000000000000, r13 0000000000000000, r14 00007=
fffffffa7=3D 28
> =3DC2=3DA0 =3DC2=3DA0r15 00000000000003e6
> =3DC2=3DA0 --- traceback not available
>=20
>=20
>=20
> -=3D3D This is automatically added to each message by the mailing script =3D=
3D-=3D=20
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>=20
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cl_message
>=20> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 http://www.ccl.net/chemistry/sub_un=3D su=
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>=20>=20> Conferences: http://server.ccl.net/chemist=3D ry/announcements/conferences=
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>=20
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>=20
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<html><head><meta http-equiv=3D"content-type" content=3D"text/html; charset=3D=
utf-8"></head><body dir=3D"auto"><div>Hi,</div><div><br></div><div>First, in=
 your Input, Which is the idea of using %OldChk and %Chk ? Moreover, you are=
 using the same name for the .chk . If you are starting from a previous Chk,=
 then in your Input route, it must be Geom=3DCheck and not Geom=3DConnectivi=
ty.</div><div><br></div><div>Second, if you are including the geometry of yo=
ur system within the Input, the you do not need %OldChk. In this case, Geom=3D=
Connectivity is OK, but you must be sure that you have included the connecti=
vity numbers in your Input.</div><div><br></div><div>Third, please check tha=
t you have asigned the corresponding Low, Medium and High levels to every at=
om in your Input.</div><div><br></div><div>If you will, please send me the c=
omplete GJF Input file, and I can check which could be your problem.</div><d=
iv><br></div><div>Best regards,</div><div><br></div><div>Daniel&nbsp;<br><br=
><div>**********************************************************************=
***********</div>Dr. Daniel Glossman-Mitnik<div>Laboratorio Virtual NANOCOSM=
OS - CIMAV</div><div>Departamento de Medio Ambiente y Energ=C3=ADa</div><div=
>Miguel de Cervantes 120 - Complejo Industrial Chihuahua</div><div>Chihuahua=
, Chih 31136 - M=C3=A9xico</div><div>Tel=C3=A9fono: +52 614 4391151<span cla=
ss=3D"Apple-tab-span" style=3D"white-space:pre">	</span>Lab: +52 614=
 4394805</div><div>Secretar=C3=ADa: +52 614 4391170<span class=3D"Apple-tab-=
span" style=3D"white-space:pre">	</span>FAX: +52 614 4394884</div><d=
iv>Correo electr=C3=B3nico: &nbsp;<a href=3D"mailto:daniel.glossman:+:cimav.ed=
u.mx">daniel.glossman:+:cimav.edu.mx</a></div><div>&nbsp; &nbsp; &nbsp; &nbsp;=
 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp=
; &nbsp; &nbsp;<a href=3D"mailto:dglossman:+:gmail.com">dglossman:+:gmail.com</a=
></div><div>P=C3=A1gina WEB: <a href=3D"http://www.cimav.edu.mx/cv/daniel.gl=
ossman">http://www.cimav.edu.mx/cv/daniel.glossman</a></div><div>***********=
***********************************************************************<br><=
div><br></div></div></div><div><br>El 15/08/2015, a las 10:36, Mallika Khare=
 mkhare__mtu.edu &lt;<a href=3D"mailto:owner-chemistry:+:ccl.net">owner-chemis=
try:+:ccl.net</a>&gt; escribi=C3=B3:<br><br></div><blockquote type=3D"cite"><d=
iv><div dir=3D"ltr">Hello Igors<div><br></div><div>As per your guidance, I t=
ried increasing the optimization cycles,used CalcFC and also used SCF=3DXQC.=
 But, everytime I am getting the same result (Error in Termination). The out=
put is ending after the rotational constant calculation.</div><div><br></div=
><div>I would be very thankful to you, if you could look at my input output(=
attached below)and guide me what can be done.</div><div><br></div><div>Many T=
hanks and Regards</div><div>Mallika Khare</div><div><br></div><div>Here's my=
 input and output:</div><div><u>Input:</u></div><div><div>%nprocshared=3D12<=
/div><div>%mem=3D30GB</div><div>%OldChk=3Dfile_name.chk</div><div>%Chk=3Dfil=
e_name.chk</div><div>#p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq=
 oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)</=
div><div>geom=3Dconnectivity</div><div><br></div><div>Reacrtant</div><div><b=
r></div><div>-3 2 0 2 0 2 0 2 0 2 0 2</div><div><br></div><div style=3D"text=
-decoration:underline"><br></div><div style=3D"text-decoration:underline">Ou=
tput</div></div><div><br></div><div><div>&nbsp;90 &nbsp; &nbsp; &nbsp; &nbsp=
; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; &nbsp;5.=
940783 &nbsp; &nbsp;1.161302 &nbsp; -1.505445</div><div>&nbsp; &nbsp; &nbsp;=
91 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &=
nbsp; &nbsp; &nbsp; &nbsp;4.214536 &nbsp; &nbsp;1.555958 &nbsp; &nbsp;0.7499=
45</div><div>&nbsp; &nbsp; &nbsp;92 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8 &nbs=
p; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; -7.269357 &nbsp; -0.58=
8603 &nbsp; -0.813879</div><div>&nbsp; &nbsp; &nbsp;93 &nbsp; &nbsp; &nbsp; &=
nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; -7.3=
52913 &nbsp; -1.345087 &nbsp; -0.172271</div><div>&nbsp;--------------------=
-------------------------------------------------</div><div>&nbsp;Rotational=
 constants (GHZ): &nbsp; &nbsp; &nbsp;0.0701555 &nbsp; &nbsp; &nbsp;0.020152=
7 &nbsp; &nbsp; &nbsp;0.0192135</div><div>&nbsp;Leave Link &nbsp;202 at Sat A=
ug 15 06:39:14 2015, MaxMem=3D &nbsp;4026531840 cpu: &nbsp; &nbsp; &nbsp; &n=
bsp; 0.1</div><div>&nbsp;(Enter /share/apps/gaussian/D01/g09/l9999.exe)</div=
><div><br></div><div><br></div><div>&nbsp;A people that values its privilege=
s above its principles soon loses both.</div><div>&nbsp;-- Dwight D. Eisenho=
wer</div><div>&nbsp;Error termination request processed by link 9999.</div><=
div>&nbsp;Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.=
exe at Sat Aug 15 06:39:14 2015.</div><div>&nbsp;Job cpu time: &nbsp; &nbsp;=
 &nbsp; 1 days 13 hours 27 minutes 31.6 seconds.</div><div>&nbsp;File length=
s (MBytes): &nbsp;RWF=3D &nbsp; 4865 Int=3D &nbsp; &nbsp; &nbsp;0 D2E=3D &nb=
sp; &nbsp; &nbsp;0 Chk=3D &nbsp; &nbsp; 70 Scr=3D &nbsp; &nbsp; &nbsp;2</div=
><div>Error: segmentation violation</div><div>&nbsp; &nbsp;rax 0000000000000=
000, rbx ffffffffffffffff, rcx ffffffffffffffff</div><div>&nbsp; &nbsp;rdx 0=
00000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690</div><div>&nbsp;=
 &nbsp;rsi 000000000000000b, rdi 000000000001fa18, r8 &nbsp;00002aaaaaaaf620=
</div><div>&nbsp; &nbsp;r9 &nbsp;0000000000000000, r10 00007fffffff9ea0, r11=
 0000000000000206</div><div>&nbsp; &nbsp;r12 0000000000000000, r13 000000000=
0000000, r14 00007fffffffa6d8</div><div>&nbsp; &nbsp;r15 00000000000003e6</d=
iv></div><div><br></div></div><div class=3D"gmail_extra"><br><div class=3D"g=
mail_quote">On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.<a href=3D=
"http://mtu.edu">mtu.edu</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-c=
hemistry!=3D!=3D
ccl.net" target=3D"3D&quot;_blank&quot;">owner-chemistry!=3D!ccl.net</a>&gt;=
</span> wrote:<br=3D><blockquote class=3D"3D&quot;gmail_quote&quot;" style=3D=
"3D&quot;margin:0" 0=3D"" .8ex;border-left:1=3D"px" #ccc=3D"" solid;padding-=
left:1ex"=3D""><span class=3D"3D&quot;im" hoenzb"=3D""><div dir=3D"3D&quot;l=
tr&quot;">=3D
Hello Igors Mihailovs<div><br></div><div>Thank you very much for your quick=3D=

 response.</div><div><br></div><div>My output didn't terminate at all a=3D
s per the input I provided. The geometry optimization does not converge as =3D=

per the output I received. I didn't attach the output because it is rea=3D
lly long but, I can show the last RMS Force and Displacement values. They a=3D=

re as follows:</div><div><br></div><div><div>Item =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 Value =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0Threshold =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0Converged?</div><div=3D>=3DC2=3DA0Maximum Force =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.030490 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 0.000450 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3DC2=3DA0=3D
</div=3D></div><div>=3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Force =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.004366 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.000300 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 NO=3DC2=3DA0</div><div>=3DC2=3D
=3DA0Maximum Displacement =3DC2=3DA0 =3DC2=3DA0 0.372605 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 0.001800 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0NO=3DC2=3DA0</div><div>=3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Displac=
ement =3DC2=3DA0 =3DC2=3DA0=3D
 0.068999 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA00.0=3D
01200 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3D
=3DC2=3DA0</div><div>=3DC2=3DA0Predicted change in Energy=3D3D-6.415468D-03<=
/div><div=3D>=3DC2=3DA0</div=3D></div><div>I am really thankful to you for t=
he information you provi=3D
ded and will try to implement these techniques you told me in your previous=3D=

 email.</div></span></blockquote></br=3D></div><div><br></div><div>Many Than=
ks and Regards</div><div><b=3D r=3D""></b=3D></div><div>Mallika Khare</div><=
div><br></div><div><br></div><div><br><div><br></div></div><div class=3D"3D&=
quot;HOEnZb&quot;"><div class=3D"3D&quot;h5&quot;"><div =3D=3D"" class=3D"3D=
&quot;gmail_extra&quot;"><br><div class=3D"3D&quot;gmail_quote&quot;">On Thu=
, Aug 13, 2015 a=3D
t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-<a href=3D"3D&quot;http://gmai=
l.com&quot;" =3D=3D"" target=3D"3D&quot;_blank&quot;">gmail.com</a> <span di=
r=3D"3D&quot;ltr&quot;">&lt;<a href=3D"3D&quot;mailto:own=3D" er-chemistry:_=
:ccl.net"=3D"" target=3D"3D&quot;_blank&quot;">owner-chemistry:_:ccl.net</a>=
&gt;=3D
</span> wrote:<br><blockquote class=3D"3D&quot;gmail_quote&quot;" style=3D"3=
D&quot;margin:0" 0=3D"" .=3D"8ex;border-left:1px" #ccc=3D"" solid;padding-le=
ft:1ex"=3D""><div dir=3D"3D&quot;ltr&quot;"><div><div=3D><div>Dear Mallika,<=
br><br></div>At which exactly part of calculation does =3D
it terminate? =46rom Your output (which is just some last lines in file) nob=
o=3D
dy is able to determine whether this is SCF convergence failure or Geometry=3D=

 optimization failure, or something else...<br><br></div=3D></div>If it is g=
eometry =3D
optimization that does not converge, You can probably increase MaxCycle of =3D=

it, too, not just for SCF: Opt=3D3D(QST3,NoEigenTest,MaxCyc=3D3D2048). Also (=
an=3D
d better), Opt=3D3DCalcFC might have helped =3DE2=3D80=3D93 as You are reque=
sting f=3D
requency calculation after the Opt, I assume You have resources for it. To =3D=

use it, determine the step where Your calculation was most close to converg=3D=

ence, e. g. by using this command (stolen from "Exploring Chemistry wi=3D
th Electronic Structure Methods" by Foresman and Frisch):<br><br><div>egrep '=
out of|SCF Don|Converged| NO | YES | exceeded' your-ou=3D
tput-file | grep -v '\\\\'<br><br></div><div>and choosing the step =3D
with the least values; then adding to Your next input file keyword Geom=3D3D=
(=3D
Check,Step=3D3DN) where N is number of the best step. And Opt=3D3D(QST3,NoEi=
gen=3D
Test,MaxCyc=3D3D2048,CalcFC).</div><div><br>It is also quite convenient to u=
s=3D
e XQC or YQC instead of QC nowadays: XQC is using quadratic algorithm only =3D=

if regular SCF does not converge, whereas YQC is doing steepest descent fol=3D=

lowing by regular SCF and only if the last fails does QC (however, YQC does=3D=

 not work in all cases, see, e. g. <a href=3D"3D&quot;http://ccl.net/cgi-bin=
/ccl/me=3D" ssage-new?2015+05+30+001"=3D"" target=3D"3D&quot;_blank&quot;">h=
ttp://ccl.net/cgi-bin/ccl/mess=3D
age-new?2015+05+30+001</a>). Sometimes SCF=3D3DFermi helps, too. See <a href=
=3D"=3D3D&quot;http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.=
html&quot;" targ=3D"et=3D3D&quot;_blank&quot;">http://www.ccl.net/cca/docume=
nts/dyoung/topics-orig/converge.=3D
html</a> for further options.<br></div><br><div class=3D"3D&quot;gmail_extra=
&quot;">With =3D
best wishes,<br><div><div><div dir=3D"3D&quot;ltr&quot;"><div><div dir=3D"3D=
&quot;ltr&quot;"><div>Igors=3D
 Mihailovs (engineer)<br></div><div>Institute of Solid State Physics<br><div=
>University of Latvia<br></div><div><br></div></div></div></div></div>
<br><div class=3D"3D&quot;gmail_quote&quot;"><div><div>2015-08-13 19:19 GMT+=
03:00 Mallika=3D
 Khare <a href=3D"3D&quot;http://mkhare__mtu.edu&quot;" target=3D"3D&quot;_b=
lank&quot;">mkhare__mtu.edu=3D
</a> <span dir=3D"3D&quot;ltr&quot;">&lt;<a href=3D"3D&quot;mailto:owner-che=
mistry]%5E[ccl.net&quot;" t=3D"arget=3D3D&quot;_blank&quot;">owner-chemistry=
]^[ccl.net</a>&gt;</span>:<br></div></div>&lt;=3D
blockquote class=3D3D"gmail_quote" style=3D3D"margin:0 0 0 .8ex;border-left:=
1px=3D
 #ccc solid;padding-left:1ex"&gt;<div><div><br>
Sent to CCL by: "Mallika=3DC2=3DA0 Khare" [mkhare- -<a href=3D"3D&quot;http:=
/=3D" mtu.edu"=3D"" rel=3D"3D&quot;noreferrer&quot;" target=3D"3D&quot;_blan=
k&quot;">mtu.edu</a>]<br>
Hello<br>
I am struggling hard to get my job terminated. But, at this point I<br>
couldn't figure out the reason for this error stated below. I checked b=3D
y<br>
increasing the maxcycle of SCF,increasing the memory and also checked my<br=3D=
>
checkpoint file but even then it is not optimized.(Using Geom=3D3DAllCheck<b=
r=3D>
also makes no difference)<br>
I would be very thankful if anyone can help me with this problem.<br>
Thanks and Regards<br>
Malllika Khare<br>
mkhare[A]<a href=3D"3D&quot;http://mtu.edu&quot;" rel=3D"3D&quot;noreferrer&=
quot;" target=3D"3D&quot;_blank&quot;">mt=3D
u.edu</a><br>
<br>
Input<br>
%nprocshared=3D3D12<br>
%mem=3D3D30GB<br>
%OldChk=3D3Dfilename.chk<br>
%Chk=3D3Dfilename.chk<br>
#p opt=3D3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)<br=
>
scf=3D3D(qc,tight,maxcycle=3D3D6500)<br>
geom=3D3Dconnectivity<br>
<br>
Output<br>
Error termination request processed by link 9999.<br>
=3DC2=3DA0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.=
exe=3D
 at<br>
Wed Aug 12 09:49:37 2015.<br>
=3DC2=3DA0Job cpu time:=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA03 days=3DC=
2=3DA0 5 hours 47 minut=3D
es=3DC2=3DA0 0.4 seconds.<br>
=3DC2=3DA0File lengths (MBytes):=3DC2=3DA0 RWF=3D3D=3DC2=3DA0 =3DC2=3DA0 150=
 Int=3D3D=3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 0 D2E=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 0 Chk=3D3D=3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA070<br>
Scr=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 2<br>
Error: segmentation violation<br>
=3DC2=3DA0 =3DC2=3DA0rax 0000000000000000, rbx ffffffffffffffff, rcx fffffff=
fffffff=3D
ff<br>
=3DC2=3DA0 =3DC2=3DA0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007ff=
fffffa6=3D
e0<br>
=3DC2=3DA0 =3DC2=3DA0rsi 000000000000000b, rdi 000000000002a8ac, r8=3DC2=3DA=
0 00002aaaa=3D
aaaf620<br>
=3DC2=3DA0 =3DC2=3DA0r9=3DC2=3DA0 0000000000000000, r10 00007fffffff9ef0, r1=
1 000000000=3D
0000202<br>
=3DC2=3DA0 =3DC2=3DA0r12 0000000000000000, r13 0000000000000000, r14 00007ff=
fffffa7=3D
28<br>
=3DC2=3DA0 =3DC2=3DA0r15 00000000000003e6<br>
=3DC2=3DA0 --- traceback not available<br>
<br>
<br>
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