From owner-chemistry@ccl.net Tue Jul 9 07:52:00 2019 From: "mo.fateh===yahoo.com mo.fateh===yahoo.com" To: CCL Subject: CCL: NBO + l607.exe error Message-Id: <-53784-190709072312-5061-0bJ1kYxP+TpRkE1Pru4Mow(0)server.ccl.net> X-Original-From: "mo.fateh**yahoo.com" Content-Type: multipart/alternative; boundary="----=_Part_7177007_756051335.1562671376424" Date: Tue, 9 Jul 2019 11:22:56 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "mo.fateh|-|yahoo.com" [mo.fateh|-|yahoo.com] ------=_Part_7177007_756051335.1562671376424 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Ya Eric, your conclusion is exact right. Full NBO is not available for semi= empirical methods. NPA is only available for them. MO Sent from Yahoo Mail on Android=20 =20 On Tue, 9 Jul 2019 at 2:26 am, Eric V. Patterson eric.patterson^stonybroo= k.edu wrote: Are you certain that PM7 is support= ed by your version of NBO? Sent from my iPhone=C2=A0 On Jul 8, 2019, at 5:12 PM, mo.fateh*yahoo.com mo.fateh*yahoo.com wrote: Could anybody solve this severe problem? Sent from Yahoo Mail on Android=20 =20 On Fri, 5 Jul 2019 at 1:23 am, Mo Fateh mo.fateh|*|yahoo.com wrote: =20 Sent to CCL by: "Mo=C2=A0 Fateh" [mo.fateh() yahoo.com] Dear CCL users I got the following error during NBO calculations of some organic=20 molecules. <> # pm7=C2=A0 nosymm geom=3Dallcheck pop=3Dnbo guess=3Dread IOp(3/59=3D5) ---------------------------------------------------------- <> Unable to label the NBOs properly: 149 unstarred orbitals =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 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:=C2=A0 =C2=A0 =C2=A0 0 days=C2=A0 0 hours=C2=A0 0 minutes=C2= =A0 7.0 seconds. Elapsed time:=C2=A0 =C2=A0 =C2=A0 0 days=C2=A0 0 hours=C2=A0 0 minutes=C2= =A0 6.1 seconds. File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 20 Int=3D=C2=A0 =C2=A0 = =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 94=20 Scr=3D=C2=A0 =C2=A0 =C2=A0 1 ---------------------------------------------------------- Can anybody solve this problem? With thanks. Mo -=3D This is automatically added to each message by the mailing script =3D- the strange characters on the top line to the [] si=3Dgn. You can also look up the X-Original-From: lin=3De in the mail header. =3DE-mail to subscribers: CHEMISTRY[]ccl.net or use: =C2=A0 =C2=A0 =C2=A0<=3D/a> E-mail to administ=3Drators: CHEMISTRY-REQUEST[]ccl.net or use =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_=3Dmessage Subscribe/=3DUnsubscribe:=20 =C2=A0 =C2=A0 =C2=A0 http://www.ccl=3D.net/chemistry/sub_unsub.shtmlJob: http://www.ccl.net/jobs=20 Conferences=3D: http://server.ccl.net/chemistry/announcements/conferences/<= =3D/a> Search Messages: <=3Da href=3D3D"http://www.ccl.net/chemistry/searchccl/ind= ex.shtml" target=3D3D"_bl=3Dank">http://www.ccl.net/chemistry/searchccl/ind= ex.shtml If your mail bounces from CCL with 5.=3D7.1 error, check: =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spam=3Dmers.txt=20 =20 ------=_Part_7177007_756051335.1562671376424 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Ya Eric, your conclusion is exact right. Full NBO is not available for semi= empirical methods. NPA is only available for them.

MO


On Tue, 9 Jul 2019 at 2:26 am, Eric V. Patterson er= ic.patterson^stonybrook.edu
<owner-chemistry..ccl.net> wrote= :
Are you cert= ain that PM7 is supported by your version of NBO?

Sent from my iPhone 

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

Coul= d anybody solve this severe problem?
On Fri, 5 Jul 2019 at 1:23 am, Mo Fateh mo.fate= h|*|yahoo.c= om
<owner-chemistry[]ccl.net> wrote:

Sent to CCL by: "Mo  Fateh" = [mo.fateh() yahoo.com]
Dear CCL users

I got the following error during NBO ca= lculations of some organic
molecules.
<= div dir=3D"ltr">
<<Input file>>
# pm7  nosymm geom=3Dallcheck pop=3Dnbo guess=3Dr= ead IOp(3/59=3D5)
-------------------------------= ---------------------------

<<The error>>
Unable to label t= he NBOs properly: 149 unstarred orbitals
  &= nbsp;                    =             77 occupied orbitals
<= div dir=3D"ltr"> Error
Error termination via Lnk= 1e in C:\G16W\l607.exe at Thu Jul 04 23:17:13
20= 19.
Job cpu time:      0 days&nb= sp; 0 hours  0 minutes  7.0 seconds.
E= lapsed 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
Scr=3D    =   1

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

With thanks.
Mo



-=3D This is automatically added to each message by the mailing sc= ript =3D-
the strange characters on th= e top line to the [] si=3D gn. You can also
look up the X-Original-From: lin=3D e in the mail header.

=3D E-mail to subscribers: CHEMISTRY[]ccl.net or use:

If your mail bounces from CCL with 5.=3D 7.1 error, check:



------=_Part_7177007_756051335.1562671376424--