From owner-chemistry@ccl.net Sun Feb 24 08:46:01 2019 From: "Igors Mihailovs igorsm/a\cfi.lu.lv" To: CCL Subject: CCL: L103 error Message-Id: <-53630-190224084457-30205-YtZPX60LM8U6I1hTg/mHHw() server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary="----LKDVVXJAXZ8QT3W3G2IAWUAPTEG66Y" Date: Sun, 24 Feb 2019 15:44:44 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm..cfi.lu.lv] ------LKDVVXJAXZ8QT3W3G2IAWUAPTEG66Y Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear colleague, Can You please further specify Your error? Link 103 is about geometry opti= mizations, but that alone is not much to know=2E Are there near the end of = Your ourput something like "Number of steps exceeded" or "Atoms too close",= or "Wrong number of Negative eigenvalues"? Most of all, *can You please po= st last 15 lines of Your output file?* Yours sincerely, Igors=20 23 =D1=84=D0=B5=D0=B2=D1=80=D0=B0=D0=BB=D1=8F 2019 =D0=B3=2E 14:14:37 GMT+= 02:00, "M Hagh mhaghdadi2:_:gmail=2Ecom" =D0=BF= =D0=B8=D1=88=D0=B5=D1=82: > >Sent to CCL by: "M Hagh" [mhaghdadi2[A]gmail=2Ecom] >Dear coallegue >I have a probleme through optimization of TSs of a molecule with two CN >group =2E I used dummy=20 >atom but after some calculation it stopped and gave an error with l103=2E >Would you help me for solve the problem? > > > >-=3D This is automatically added to each message by the mailing script = =3D- >To recover the email address of the author of the message, please >change >the strange characters on the top line to the ## sign=2E You can also >look up the X-Original-From: line in the mail header=2E > >E-mail to subscribers: CHEMISTRY##ccl=2Enet or use: > http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message > >E-mail to administrators: CHEMISTRY-REQUEST##ccl=2Enet or use > http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message > >Subscribe/Unsubscribe:=20 > http://www=2Eccl=2Enet/chemistry/sub_unsub=2Eshtml > >Before posting, check wait time at: http://www=2Eccl=2Enet > >Job: http://www=2Eccl=2Enet/jobs=20 >Conferences: http://server=2Eccl=2Enet/chemistry/announcements/conference= s/ > >Search Messages: http://www=2Eccl=2Enet/chemistry/searchccl/index=2Eshtml > >If your mail bounces from CCL with 5=2E7=2E1 error, check: > http://www=2Eccl=2Enet/spammers=2Etxt > >RTFI: http://www=2Eccl=2Enet/chemistry/aboutccl/instructions/ --=20 =D0=9F=D1=80=D0=BE=D1=81=D1=82=D0=B8=D1=82=D0=B5 =D0=B7=D0=B0 =D0=BA=D1=80= =D0=B0=D1=82=D0=BA=D0=BE=D1=81=D1=82=D1=8C, =D1=81=D0=BE=D0=B7=D0=B4=D0=B0= =D0=BD=D0=BE =D0=B2 K-9 Mail=2E ------LKDVVXJAXZ8QT3W3G2IAWUAPTEG66Y Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear colleague,

Can You please further spec= ify Your error? Link 103 is about geometry optimizations, but that alone is= not much to know=2E Are there near the end of Your ourput something like "= Number of steps exceeded" or "Atoms too close", or "Wrong number of Negativ= e eigenvalues"? Most of all, *can You please post last 15 lines of Your out= put file?*

Yours sincerely,
Igors

23 =D1=84=D0=B5=D0=B2=D1=80=D0=B0=D0=BB=D1=8F 2019 =D0=B3=2E 14:14:37 G= MT+02:00, "M Hagh mhaghdadi2:_:gmail=2Ecom" <owner-chemistry##ccl=2Enet&g= t; =D0=BF=D0=B8=D1=88=D0=B5=D1=82:

Sent to CCL by: "M  Hagh" [mhaghdadi2[A]gmail=2E=
com]
Dear coallegue
I have a probleme through optimization of TSs of =
a molecule with two CN group =2E I used dummy 
atom but after some calcu=
lation it stopped and gave an error with l103=2E
Would you help me for s=
olve the problem?



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