From owner-chemistry@ccl.net Mon Jul 8 19:29:00 2019 From: "Eric V. Patterson eric.patterson^stonybrook.edu" To: CCL Subject: CCL: NBO + l607.exe error Message-Id: <-53783-190708192730-17914-Yj/4JaOTjrh6TH4OxNcDvA/a\server.ccl.net> X-Original-From: "Eric V. Patterson" Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-FCEA059A-ECB9-4E1F-B2EE-FFC8DB829A76 Date: Mon, 8 Jul 2019 19:27:22 -0400 Mime-Version: 1.0 (1.0) Sent to CCL by: "Eric V. Patterson" [eric.patterson|-|stonybrook.edu] --Apple-Mail-FCEA059A-ECB9-4E1F-B2EE-FFC8DB829A76 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Are you certain that PM7 is supported by your version of NBO? Sent from my iPhone=20 > On Jul 8, 2019, at 5:12 PM, mo.fateh*yahoo.com mo.fateh*yahoo.com wrote: >=20 > Could anybody solve this severe problem? >=20 > Sent from Yahoo Mail on Android >=20 > On Fri, 5 Jul 2019 at 1:23 am, Mo Fateh mo.fateh|*|yahoo.com > wrote: >=20 > Sent to CCL by: "Mo Fateh" [mo.fateh() yahoo.com] > Dear CCL users >=20 > I got the following error during NBO calculations of some organic=20 > molecules. >=20 > <> > # pm7 nosymm geom=3Dallcheck pop=3Dnbo guess=3Dread IOp(3/59=3D5) > ---------------------------------------------------------- >=20 > <> > Unable to label the NBOs properly: 149 unstarred orbitals > 77 occupied orbitals > Error > Error termination via Lnk1e in C:\G16W\l607.exe at Thu Jul 04 23:17:13=20 > 2019. > Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. > Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. > File lengths (MBytes): RWF=3D 20 Int=3D 0 D2E=3D 0 Chk=3D = 94=20 > Scr=3D 1 >=20 > ---------------------------------------------------------- > Can anybody solve this problem? >=20 > With thanks. > Mo >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= - > the strange characters on the top line to the [] si=3D gn. You can also > look up the X-Original-From: lin=3D e in the mail header. >=20 > =3D E-mail to subscribers: CHEMISTRY[]ccl.net or use:<=3D /a> >=20 > E-mail to administ=3D rators: CHEMISTRY-REQUEST[]ccl.net or use > http://www.ccl.net/cgi-bin/ccl/send_ccl_=3D message >=20 > Subscribe/=3D Unsubscribe:=20 > http://www.ccl=3D .net/chemistry/sub_unsub.shtml >=20> Job: http://www.ccl.net/jobs=20 > Conferences=3D : http://server.ccl.net/chemistry/announcements/conferences= /<=3D /a> >=20 > Search Messages: <=3D a href=3D3D"http://www.ccl.net/chemistry/searchccl/i= ndex.shtml" target=3D3D"_bl=3D ank">http://www.ccl.net/chemistry/searchccl/i= ndex.shtml >=20 > If your mail bounces from CCL with 5.=3D 7.1 error, check: > http://www.ccl.net/spam=3D mers.txt >=20>=20 >=20 --Apple-Mail-FCEA059A-ECB9-4E1F-B2EE-FFC8DB829A76 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Are you certain that PM7 is supported by yo= ur version of NBO?

Sent fr= om my iPhone 

On Jul 8, 2019, at 5:12 PM, mo.= fateh*yahoo.com mo.fateh*yahoo.com <owne= r-chemistry/./ccl.net> wrote:

Could anybody solve this severe problem?


On Fri, 5 Jul 2019 at= 1:23 am, Mo Fateh mo.fateh|*|yahoo.com
<owner-chemistry[]ccl.net> wrote= :

S= ent to CCL by: "Mo  Fateh" [mo.fateh() yah= oo.com]
Dear CCL users

I got the following error during NBO calculati= ons of some organic
molecules.

<<Input file>>
# pm7  nosymm geom=3Dallcheck pop=3Dnbo guess=3Dread IOp(3/59= =3D5)
--------------------------------------------= --------------

<<= The error>>
Unable to label the NBOs properl= y: 149 unstarred orbitals
      &nb= sp;                     &n= bsp;       77 occupied orbitals
E= rror
Error termination via Lnk1e in C:\G16W\l607.= exe at Thu Jul 04 23:17:13
2019.
Job cpu time:      0 days  0 hours  0 m= inutes  7.0 seconds.
Elapsed time:  &nb= sp;   0 days  0 hours  0 minutes  6.1 seconds.
File lengths (MBytes):  RWF=3D    20 Int=3D=       0 D2E=3D      0 Chk=3D    94 <= br>
Scr=3D      1

--------------------------------------------= --------------
Can anybody solve this problem?
=

With thanks.
Mo



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<= br>
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