CCL:G: Gaussian 09W program was freezing during the processing



Dear Morad,

What exactly do You mean by freezing? Is CPU still busy (see e.g. Task Manager)?

When I had problems with launching Gaussian on some elderly server station (but also with Intel Xeon CPU, 64-bit Intel® Xeon® Processor 3.20 GHz, 2M Cache, 800 MHz FSB), I had this error message:

Error: illegal instruction, illegal opcode

This certainly means there is a problem with CPU instructions, i.e., Gaussian is not compiled on a similar system. Do You see any error messages if You launch Gaussian from Windows Command Prompt?

It can also be helpful if Your Route section began with #P rather than just # – then we could have seen more specifically when the error happens.

With best intentions,
Igors Mihailovs
Research assistant
ISSP ULatvia

On 28/11/17 18:49, Morad El-Hendawy morad.elhendawy^_^yahoo.com wrote:
Sent to CCL by: "Morad  El-Hendawy"
 [morad.elhendawy-,-yahoo.com]
 Dear CCLers,
 Recently we bought a server with Intel Xeon Processor E5-2698 v4 then
 installed Windows Server 2008 (64 bit) operating system. We installed
 Gaussian 09W program properly and tested methane molecule for single
 point energy calculation but the program stopped at two electron integral
 calculations stage.  Although PM6 was used for computation but the
 program was freezing. Herein, you can see the output.
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                 27-Nov-2017
  ******************************************
  -----------------------
  # pm6 geom=connectivity
  -----------------------
  1/38=1,57=2/1;
  2/12=2,17=6,18=5,40=1/2;
  3/5=2,16=1,25=1,41=3900000/1,2,3;
  4/35=1/1;
  5/5=2,35=1,38=5/2;
  6/7=2,8=2,9=2,10=2,28=1/1;
  99/5=1,9=1/99;
  -------------------
  Title Card Required
  -------------------
  Symbolic Z-matrix:
  Charge =  0 Multiplicity = 1
  C                     0.46908   0.2234   -0.01464
  H                     0.82574  -0.78541  -0.01464
  H                     0.82576   0.7278    0.85901
  H                     0.82576   0.7278   -0.88829
  H                    -0.60092   0.22341  -0.01464
                           Input orientation:
  ---------------------------------------------------------------------
  Center     Atomic      Atomic             Coordinates (Angstroms)
  Number     Number       Type             X           Y           Z
  ---------------------------------------------------------------------
       1          6           0        0.469083    0.223401   -0.014643
       2          1           0        0.825738   -0.785409   -0.014643
       3          1           0        0.825756    0.727799    0.859009
       4          1           0        0.825756    0.727799   -0.888294
       5          1           0       -0.600917    0.223414   -0.014643
  ---------------------------------------------------------------------
                     Distance matrix (angstroms):
                     1          2          3          4          5
      1  C    0.000000
      2  H    1.070000   0.000000
      3  H    1.070000   1.747302   0.000000
      4  H    1.070000   1.747302   1.747303   0.000000
      5  H    1.070000   1.747303   1.747303   1.747303   0.000000
  Stoichiometry    CH4
  Framework group  T[O(C),4C3(H)]
  Deg. of freedom     1
  Full point group                 T       NOp  12
  Largest Abelian subgroup         D2      NOp   4
  Largest concise Abelian subgroup D2      NOp   4
                          Standard orientation:
  ---------------------------------------------------------------------
  Center     Atomic      Atomic             Coordinates (Angstroms)
  Number     Number       Type             X           Y           Z
  ---------------------------------------------------------------------
       1          6           0        0.000000    0.000000    0.000000
       2          1           0        0.617765    0.617765    0.617765
       3          1           0       -0.617765   -0.617765    0.617765
       4          1           0       -0.617765    0.617765   -0.617765
       5          1           0        0.617765   -0.617765   -0.617765
  ---------------------------------------------------------------------
  Rotational constants (GHZ):    164.2463785    164.2463785    164.2463785
  Standard basis: VSTO-6G (5D, 7F)
  There are     2 symmetry adapted basis functions of A   symmetry.
  There are     2 symmetry adapted basis functions of B1  symmetry.
  There are     2 symmetry adapted basis functions of B2  symmetry.
  There are     2 symmetry adapted basis functions of B3  symmetry.
  Integral buffers will be    262144 words long.
  Regular integral format.
  Two-electron integral symmetry is turned off.
      8 basis functions,    48 primitive gaussians,     8 cartesian basis
 functions
      4 alpha electrons        4 beta electrons
        nuclear repulsion energy        14.5519821625 Hartrees.
  Do NDO integrals.
  One-electron integrals computed using PRISM.
  NBasis=     8 RedAO= F  NBF=     2     2     2     2
  NBsUse=     8 1.00D-04 NBFU=     2     2     2     2
 The question: Is G09RevA.02 is not compiled with Windows Server 2008
 and/or server hardware?
 Any help please?
 Morad El-Hendawy, Ph.D.
 Assiut University, Egypt