Subject: The calculation with ROHF keyword.

From: platonov <[email-masked]>
Date: Tue, 03 Mar 1998 13:55:42 +0300

Dear collegues!
     I perform geometry optimisation for anion-radical
1,8-(NO2)2-4,5-(CF2OCF2)-
C10H4  in GAUSSIAN-94 (in ab-initio  methods  with  basises  -  4-31G,
4-31G*,
6-31G*, 6-31+G*, 6-31+G**) and have faced with following error when
specifying
ROHF keyword:
OUTPUT EXAMPLE:
***************************************
 Gaussian 94:  SGI-G94RevD.1  1-Feb-1996
                3-Mar-1998
 ***************************************
 %Nproc=1
 This run will use up to    1 processors.
 %chk=g94.Stilb2.040.chk
 -----------------------------------------------------------------
 # ROHF/PM3 Guess=Huckel FOpt=(Z-Matrix) # Pop=Full SCF(Conver=10)
 -----------------------------------------------------------------
 Failure in RteDef:  JType= 7 IPrc1= 8 MaxDer=0 JP= 8 JD=1.
 Error termination via Lnk1e in /usr/people/g94d/g94/l1.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.8 seconds.
 File lengths (MBytes):  RWF=    1 Int=    0 D2E=    0 Chk=    2 Scr=
1

Thank you.

Sincerely Yours D. Platonov.
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                 Dmitrii V. Platonov, postgraduate student
  Moscow Lomonosov State Academy of Fine Chemical Technology.
                   117571, Moscow, Russia
                   phone: (095)515-24-37
               e-mail:[email-masked]
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