[molpro-user] C2 Symmetry - Permutation not found - Bug?

[Joseph Lane]

Hello all

I am trying to run calculations of H2SO4 using molpro 2002.6. My z-matrix  
runs without any problems in gaussian but returns the following error with  
molpro

  NUCLEAR CHARGE:                   50
  NUMBER OF PRIMITIVE AOS:         222
  NUMBER OF SYMMETRY AOS:          212
  NUMBER OF CONTRACTIONS:          137   (  70A   +  67B   )
  NUMBER OF CORE ORBITALS:           9   (   5A   +   4B   )
  NUMBER OF VALENCE ORBITALS:       22   (  11A   +  11B   )


  NUCLEAR REPULSION ENERGY  289.27465527


  Eigenvalues of metric

          1 0.398E-03 0.143E-02 0.199E-02 0.316E-02 0.831E-02 0.952E-02  
0.108E-01 0.120E-01
          2 0.101E-02 0.161E-02 0.215E-02 0.629E-02 0.674E-02 0.832E-02  
0.121E-01 0.147E-01


  Contracted 2-electron integrals neglected if value below      1.0D-11
  Permutation not found: symmetry=                    1    
i=                   56
    label=2px
  bflab:



                               42pz                     
42pz                    42
  pz                    43d0    43d2-   43d2+                   43d0     
43d2-   4
  3d2+                   61s     61s     61s     62pz                     
62pz
          62py

  ERROR EXIT
  CURRENT STACK:      MAIN




Z-matrix as follows:

  geometry={S
   O,1,R2
   O,1,R2,2,A3
   O,1,R4,2,A4,3,D4
   O,1,R4,2,A5,3,D5
   H,4,R6,1,A6,2,D6
   H,5,R6,1,A6,2,D7}

   R2=1.4232291 ang
   R4=1.59323308 ang
   R6=0.96262799 ang
   A3=124.4600283
   A4=105.59109648
   A5=108.60127276
   A6=108.20664834
   D4=-126.37993275
   D5=125.09298828
   D6=163.35483553
   D7=27.81489258


The really odd thing is that if I run the job using cartesians obtained  
 from the "ATOMIC COORDINATES" from the very same file that creates an  
error, the job runs fine. However, it is essential for subsequent work  
that I am able to run the calculation using a z-matrix.

Any help would be greatly appreciated


  --
Joseph Lane
Department of Chemistry
University of Otago
P.O. Box 56
Dunedin, New Zealand
ph +64 3 479 5214
email : jlane at alkali.otago.ac.nz