[molpro-user] No complete coefficients showing up in the ELECTRON ORBITALS section?

[Hao, Hongxia]

Dear Molpro users,

When I tried to do a molecular orbital composition analysis, I read the
basis function coefficients from the *electron orbitals* section. But when
I open the symmetry of the geometry, it cannot print all the basis, but
have all the basis information when I closed the symmetry option. For
example, CH3I molecule,

when I use C1 point group, it showed all the coefficients of 5 atoms like
the following:

1 1s      1 1s      1 1s      1 1s      1 1s      1 2px     1 2py     1 2pz
    1 2px     1 2py

1 2pz     1 2px     1 2py     1 2pz     1 2px     1 2py     1 2pz     1 3d0
    1 3d2-    1 3d1+

1 3d2+    1 3d1-    1 3d0     1 3d2-    1 3d1+    1 3d2+    1 3d1-    1 3d0
    1 3d2-    1 3d1+

1 3d2+    1 3d1-    1 4f1+    1 4f1-    1 4f0     1 4f3+    1 4f2-    1
4f3-    1 4f2+    2 1s

2 1s      2 1s      2 1s      2 2px     2 2py     2 2pz     2 2px     2 2py
    2 2pz     2 2px

2 2py     2 2pz     2 3d0     2 3d2-    2 3d1+    2 3d2+    2 3d1-    2 3d0
    2 3d2-    2 3d1+

2 3d2+    2 3d1-    2 4f1+    2 4f1-    2 4f0     2 4f3+    2 4f2-    2
4f3-    2 4f2+    3 1s

3 1s      3 1s      3 2px     3 2py     3 2pz     3 2px     3 2py     3 2pz
    3 3d0     3 3d2-

3 3d1+    3 3d2+    3 3d1-    4 1s      4 1s      4 1s      4 2px     4 2py
    4 2pz     4 2px

4 2py     4 2pz     4 3d0     4 3d2-    4 3d1+    4 3d2+    4 3d1-    5 1s
     5 1s      5 1s

5 2px     5 2py     5 2pz     5 2px     5 2py     5 2pz     5 3d0     5
3d2-    5 3d1+    5 3d2+

5 3d1-

But when I use Cs point group, it only showed coefficients for 4 atoms like
the following:
1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py
    1 2pz     1 2py
1 2pz     1 2py     1 2pz     1 3d0     1 3d2+    1 3d1-    1 3d0     1
3d2+    1 3d1-    1 3d0
1 3d2+    1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s      2 1s
     2 1s      2 1s
2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0     2
3d2+    2 3d1-    2 3d0
2 3d2+    2 3d1-    2 4f1-    2 4f0     2 4f3-    2 4f2+    3 1s      3 1s
     3 1s      3 2py
3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    4 1s      4 1s
     4 1s      4 2py
4 2pz     4 2px     4 2py     4 2pz     4 2px     4 3d0     4 3d2+    4
3d1-    4 3d2-    4 3d1+

What should I do if I want to keep the symmetry and want to have all the
coefficients for all the atoms in my system?

Thanks in advance!

Sincerely
Laura
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20180521/ac296bc0/attachment.html>