[molpro-user] Unexpected orbital corruption through the "put" command

[ro cha]

Dear Molpro Users,

I've been using the "put" command to punch the molecular orbital information of some simple systems;. This is, to my knowledge, the standard approach to retrieve such information in MOLPRO. However, the procedure fails silently in some unexpected situations.  For example, given the next input file:

*** interaction density run
memory,300,M
cartesian
geomtyp=xyz
angstrom
geometry={
 C1          0.0850716634       -0.0056524946       -0.0006423500
 C2          1.3172885210        0.0062214284        0.0286856810
 H3          2.3904596130        0.0168296904        0.0554807228
 Br4        -1.7242173224       -0.0244715146       -0.0448586256
}
basis={
        default=aug-cc-pvdz
}
hf 
put , molden , ethyne.molden
---

, the resulting molden file contains some corrupted orbital coefficients in the [MO]  block. Such corruptions take the form:

 Ene=       0.4920

 Spin= Alpha

 Occup=   0.000000

   1   0.05344262754

   2   0.45467376394

   3 ***************

   4  -2.89683087698


Does anyone know why the "put" command seems to fail, or any solution/alternative to this problem?

Thanks in advance

Rodrigo Chávez
 		 	   		  
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