GUGA problem: "NUMBER OF VERTICES EXCEEDS 999"


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Posted by William Karney on June 21, 2007 at 20:00:39:

Hello,
I am trying to run a MR(8,8)-SDCI calculation on a C8H8 system (D4h cyclooctatetraene), and I must be doing something wrong. I want to use an 8-electron/8-orbital active space for the RASSCF part, and in the CI part I want all 40 valence electrons to be correlated. Below is my input for the MOTRA and GUGA modules, plus a small part of the output. Can anyone tell me what I'm doing wrong?

Thanks, William
----------------------------------------------------------
&MOTRA &END
Title
Cyclooctatetraene, planar bond-alternating, D4h symmetry (using C2v)
MR(8,8)-CISD/cc-pVDZ//CASSCF(8,8)/6-31G* Energy (frozen core)
Frozen
2 2 2 2
JobIph
End of input

&GUGA &END
Title
Cyclooctatetraene, planar bond-alternating, D4h symmetry (using C2v)
MR(8,8)-CISD/cc-pVDZ//CASSCF(8,8)/6-31G* Energy (frozen core)
Symmetry
4
Electrons
40
Spin
1
CIAll
1
Inactive
7 6 6 5
Active
2 2 2 2
End of input
----------------------------------------------------------
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module GUGA with 2000 MB of memory
at 21:52:49 Wed Jun 20 2007
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Title: Cyclooctatetraene, planar bond-alternating, D4h symmetry (using C2v)
MR(8,8)-CISD/cc-pVDZ **********************************************************************

ALL SINGLE AND DOUBLE REPLACEMENTS

NUMBER OF ELECTRONS IN CI 40
TOTAL SPIN QUANTUM NUMBER 0.00

ORBITALS PER SYMMETRY
1 2 3 4
INACTIVE 7 6 6 5
ACTIVE 2 2 2 2
VALENCE 0 0 0 0
CORE 0 0 0 0
ONEOCC 0 0 0 0
Number of vertices 2125 2093

NUMBER OF VERTICES EXCEEDS 999
--- Stop Module: guga at Wed Jun 20 21:52:49 PDT 2007 /rc= 20 ---
Non-zero return code - check program input/output



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