[molpro-user] wrong atomic ordering in Molden file

[ZOUWL]

Dear developers,

The input file of HF/STO-3G calculation of C2H6 is given below.
With and without symmetry, the ordering of atoms in the [Atoms] section of
the Molden file are the same,
but the MO coefficients are different. For example, orbital 1.4 (E =
-0.4566),

      without symmetry   with symmetry
   1   0.00000000000     0.00000000000
...
  12   0.33901515512     0.00000000000
  13  -0.33901461639     0.33901488579
  14  -0.00000053873    -0.33901488579
  15  -0.33901461639    -0.33901488579
  16   0.33901515512     0.33901488579
It seems the problem is in [Atoms]. The atoms should be reordered as in the
output file.

***,C2H6
memory,20,m
basis=sto-3g
! symmetry,NOSYM;
geometry={
C         0.0000000000        0.0000000000       -0.7632315550
C         0.0000000000        0.0000000000        0.7632315550
H         1.0171173269        0.0000000000       -1.1593727325
H        -0.5085586635       -0.8808494438       -1.1593727325
H        -0.5085586635        0.8808494438       -1.1593727325
H        -1.0171173269        0.0000000000        1.1593727325
H         0.5085586635       -0.8808494438        1.1593727325
H         0.5085586635        0.8808494438        1.1593727325
}
rhf;
put,molden,c2h6.mol
---
Best regards,
Wenli
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