Subject: density matrix printout in g98

From: Fan.Huajun-.at.-epamail.epa.gov
Date: Thu, 04 Sep 2003 10:13:55 -0400

Hi All

I tried to extract the overlap matrix out of check point file and have
no clue how to get it simple way. Here is what happened:

I had two calculations. One is for a smaller molecular, the overlap
matrix is printed after the eigenvalues and before the "total atomic
charge". It also is put into a table of condense-to-atom format. here is
the example:            Condensed to atoms (all electrons):  
1          2          3          4          5          6
1  C    5.218776    .307077   -.011311   -.013193   -.060074    .008774
2  C     .307077   5.303976    .327129   -.107374   -.007505   -.000374
3  C    -.011311    .327129   4.480786    .363461    .016396    .004622
4  C    -.013193   -.107374    .363461   5.369341    .468097   -.062622
5  C    -.060074   -.007505    .016396    .468097   4.742781    .365727
6  C     .008774   -.000374    .004622   -.062622    .365727   5.181790

However, for the larger molecular, it is not output by default (maybe it
is too large the size). and if I use guess=read, only and pop=full to
extract the information out, it gives the following format:      Full
Mulliken population analysis:                            1
2         3         4         5    1 1   N  1S          2.05972  
2        2S         -0.02424   0.39472    3        2PX         0.00000
0.00000   0.46976    4        2PY         0.00000   0.00000   0.00000
0.60856    5        2PZ         0.00000   0.00000   0.00000   0.00000
0.52927    6        3S         -0.03594   0.33552   0.00000   0.00000
0.00000    7        3PX         0.00000   0.00000   0.11921   0.00000
0.00000    8        3PY         0.00000   0.00000   0.00000   0.23160
0.00000    9        3PZ         0.00000   0.00000   0.00000   0.00000
0.18736
10        4XX        -0.00119   0.00434   0.00000   0.00000   0.00000
11        4YY        -0.00074  -0.00647   0.00000   0.00000   0.00000

However it is not in condense-to-atom format as the above one.

Does anyone know some ways to get the same format of density matrix but
not full mulliken pop analysis?

Many thanks.

Huajun