[molpro-user] Geometry inconsitency

[Aris Mitropoulos]

Dear all,

I am trying to do an optimization on a 4-atom molecule using two imaginary centers.  The MCSCF module runs with no problem, but when it comes to "optg" it gives the error message "geometry inconsistency."  The important parts f the input and output files are given below.  Any ideas? 

Many thanks,
A. Metropoulos


distro=[4.0] ang;
angphi=[93.6] deg;
i=0;
do iro=1,#distro;
do iph=1,#angphi;
i=i+1;
r(i)=distro(iro);
ph=angphi(iph) deg;
rh=0.78 ang;
rc=0.6 ang;
orient,noorient;
symmetry,X;
geometry={;
X1;
X2 X1 r(i);
H2 X2 0.5*rh X1 ph;
N X1 -RC X2 90. H2 180.;
C X1 RC X2 90. H2 180.;
H1 X2 -0.5*RH X1 180.-ph  C 180.};
basis=vdz;

******** MCSCF came to completion *************

 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


 BFGS update of hessian

 *** Long output written to logfile /home/users/amitr/hcnh/hcnhoneangle.log ***


 Geometry optimization using default procedure for command MULTI

 Inactive
 variables:    R PH RC

 Active variables:      RH

 Geometry written to block  1 of record 700
 ?? Geometry inconsistency ??
 R=  -1.13383567885290        1.13383567885290     
 ? Error
 ? Possible programming error in geometry update
 ? The problem occurs in zmatrix.f:zmat_gradz

 GLOBAL ERROR fehler on processor   0                                         

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