Subject: Re: CCL:convergence difficulties with GAMESS and PM3 method

From: Connie Chang <[email-masked]>
Date: Wed, 12 Feb 2003 12:32:13 -0500

Hi Dr. Herrmann,

Thanks for your suggestion.  I implemented it, but I have encountered this error
and I'm not sure what it means...
 Does it mean that GAMESS thinks my starting geometry is way
off?  It shouldn't be, I got the coordinates from a geometrically minimized
starting point from another program/method...   Do you have any suggestions as
to how this might be corrected or what the problem is?  I've inputed my initial
coordinates using angstrom which I believe is the default.

  35 34       22.430479963   -57.609487787   0.266971893   0.471095519
0.000000000    63.732671095
  36 35       -3.262855183   -25.693335147   0.523318316   0.291702183
0.000000000    12.676958150
          ---------------START SECOND ORDER SCF---------------
 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF=    0.107134
 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF=    0.107134
  37 36      -66.720923114   -63.458067931   0.497892790   0.137064820
0.000000000     0.000000000
  38 37      -71.201788754    -4.480865640   0.456986583   0.069737921
0.000000000     1.000000000
 SOSCF ENCOUNTERS A SERIOUS PROBLEM IN -SONEWT-
 THE ROTATION ANGLE VECTOR HAS A HUGE NORM, SQCDF=   4.531E+00
 REEXAMINE STARTING VECTORS, APPROPRIATENESS OF YOUR SCFTYP, ETC...
 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Feb 12 11:36:53 2003
 4592280 WORDS OF DYNAMIC MEMORY USED
 STEP CPU TIME =   718.16 TOTAL CPU TIME =      771.9 (   12.9 MIN)
 TOTAL WALL CLOCK TIME=      775.2 SECONDS, CPU UTILIZATION IS  99.57%
 *** ERROR TERMINATION *** IN COMPUTE PROCESS     0
STOP IN ABRT statement executed

Thank you for your help.
-Connie