Subject: GAMESS error

From: "sergey i. kotelevskii" <[email-masked]>
Date: Tue, 4 Mar 2003 20:21:20 +0200

Dear All,

Could someone explain the error message generated by PC GAMESS? The program treats molecular symmetry in a strange way: it produces new atoms as if Unique Atoms were only presented while full molecular frame is really given.

	Attached is an example of the Furan molecule (9 atoms, 6 Unique Atoms, C2v (i.e. Cnv  2) group of symmetry).

INPUT (in Cartesians):
*********************************************************************************************************
!MCSCF=CASSCF optimization
!$CONTRL SCFTYP=MCSCF CITYP=ALDET RUNTYP=OPTIMIZE
 COORD=CART $END
 $CONTRL SCFTYP=RHF CITYP=ALDET RUNTYP=ENERGY
 COORD=CART $END
 $CONTRL EXETYP=CHECK $END
 $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=2 NPFUNC=2 $END
 $BASIS DIFFSP=.TRUE. $END
 $SCF DIRSCF=.TRUE. $END
 $DATA
Furan.inp
Cnv  2  

C    6.0    -0.71644   0.95625  -0.00037 
C    6.0    -1.09404  -0.34564   0.00026 
O    8.0     0.00000  -1.15854   0.00000 
C    6.0     1.09404  -0.34564  -0.00026 
C    6.0     0.71644   0.95625   0.00037 
H    1.0    -2.04794  -0.83980   0.00039 
H    1.0     2.04794  -0.83981  -0.00038 
H    1.0    -1.37052   1.81029  -0.00065 
H    1.0     1.37052   1.81029   0.00065 
 $END
 $GUESS GUESS=HUCKEL $END
!$GUESS GUESS=MOREAD $END
 $MCSCF CISTEP=ALDET FORS=.TRUE. $END
 $DET NCORE=3 NACT=6 NELS=6 $END

********************************************************************************************************

OUTPUT:
********************************************************************************************************

1         ******************************************************
          *            GAMESS VERSION =  6 MAY 1998            *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          ********Intel x86 (WIN32, OS/2, DOS32) VERSION********
          *      PC GAMESS version 5.3, build number 1637      *
          *   Compiled on    Thursday,  01-07-1999, 01:10:20   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 1999 by Alex. A. Granovsky,   *
          *        Laboratory of Chemical Cybernetics,         *
          *      Moscow State University, Moscow, Russia.      *
          *                   PC GAMESS URL:                   *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          *          E-mail: [email-masked]          *
          *      This program should not be redistributed      *
          *   without special permission of its developers.    *
          ******************************************************

                                (Intermediate, omitted)

     BASIS OPTIONS
     -------------
     GBASIS=N311         IGAUSS=       6      POLAR=POPN311 
     NDFUNC=       2     DIFFSP=       T
     NPFUNC=       2      DIFFS=       F
     SPLIT2=     2.00000000     0.50000000

     RUN TITLE
     ---------
 Furan.inp                                                                       

 THE POINT GROUP OF THE MOLECULE IS CNV     
 THE ORDER OF THE PRINCIPAL AXIS IS     2

 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 IXX=    53.285   IYY=    54.255   IZZ=   107.540

 ERROR!
 YOUR CART/ZMT/ZMTMPC INPUT GENERATED   16 ATOMS,
 BUT ONLY    9 ATOMS WERE PRESENT IN YOUR $DATA.
 THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
 OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!

 AFTER PRINCIPAL AXIS TRANSFORMATION, THE PROGRAM
 HAS CHOSEN THE FOLLOWING ATOMS AS BEING UNIQUE:
 C           6.0    0.0003734749   -0.7164190483    0.9844888517
 C           6.0   -0.0002544974   -1.0940467557   -0.3173931127
 O           8.0    0.0000003185   -0.0000240533   -1.1303163939
 H           1.0   -0.0003797960   -2.0479572719   -0.8115328135
 H           1.0    0.0003703369    2.0479227307   -0.8116299743
 H           1.0    0.0006565188   -1.3704808727    1.8385427704

 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 18:19:09 LT   4-MAR-2003

 CPU        TIME:   STEP =      0.12 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.26 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     46.22%,  TOTAL =      80.89%
      100000 WORDS OF    DYNAMIC MEMORY USED
 STOP IN ABRT

*******************************************************************************************************

One another run (with Gaussian Z-matrix) led to similar results. What does it mean?

 Thanks for your attention.

	Serghey.

******************************
Serghey I. Kotelevskii,
Department of Theoretical Chemistry and Astrochemistry,
Research Institute for Chemistry,
Kharkiv VNKarazin National University,
Svobody Square 4,
UA-61077 Kharkiv, UKRAINE
E-mail: [email-masked]