[molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem

[Dani Setiawan]

Dear molpro users,

I got this error when doing geometry optimization with CASPT2:
/
  Starting numerical gradient for RS2C//
// The request for symmetry elements Z,XY, cannot be honoured//
// ? Error//
// ? Symmetry problem//
// ? The problem occurs in zmatrix.f:zmat_orient//
  Attempt to include non-existent symmetry Z
  This should not happen .. please report as a bug
  User-specified symmetry elements: Z,XY
/
In the same job, single point energy calculations for SCF, CASSCF, and 
CASPT2 run fine. The problem occurs when it entering geometry 
optimization (OPTG) procedure of caspt2. My molecular system has indeed 
C_{2h} symmetry, therefore it should have Z,XY symmetry elements (in 
which single point HF, MULTI, and RS2C program do not complain).

It seems the problem might be related to the re-orientation of the 
z-matrix geometry. With the Cartesian, I didn't have any problem. 
However as I intend to do a relaxed geometry scan with one internal 
coord fixed, the use of z-matrix is a must. I have also tried to add 
options ORIENT,NOORIENT or ORIENT,CHARGE to no avail.

I put below the truncated output and input for this job. Any clue will 
be appreciated. Thanks!

Dani
*
_OUTPUT:_*
....
* 1PROGRAM * SEWARD (Integral evaluation for generally contracted 
gaussian basis sets)     Author: Roland Lindh, 1990*

  Geometry written to block  1 of record 700

  Orientation using atomic masses
  Molecule type: Asymmetric top,     Order of principal axis = 2
  Symmetry elements: Z,XY
  Rotational constants:       0.4815881     40.4510891      0.4799709 
GHz  (calculated with average atomic masses)

  Point group  C2h

....


*1PROGRAM * UHF-SCF       Authors: W. Meyer, H.-J. Werner*

....
....

  !UHF STATE 1.1 Energy               -882.813063922606

....

  EXPECTATION VALUE OF S**2:             0.00000001

....

*1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. 
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)*


....

  ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.33D-07

  First order charge density matrix for state 1.1 saved on record 2140.2 
(density set 1)

  Results for state 1.1
  =====================

  !MCSCF STATE 1.1 Energy             -882.815804579813

....

*1PROGRAM * RS2C (Multireference RS Perturbation Theory) Authors: H.-J. 
Werner (1993), P. Celani (1998)*


....

  RESULTS FOR STATE 1.1
  =====================


  Reference energy                    -882.81580458
  Nuclear energy                       178.91446370
  Correlation energy                    -0.83448308
  !RSPT2 STATE 1.1 Energy             -883.650287661385


....

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


* BFGS update of hessian

  *** Long output written to logfile /path-to/file.log ***


  Geometry optimization using default procedure for command RS2C

  Geometry written to block  1 of record 700
  Starting numerical gradient for RS2C
  The request for symmetry elements Z,XY, cannot be honoured
  ? Error
  ? Symmetry problem
  ? The problem occurs in zmatrix.f:zmat_orient

  ERROR EXIT
  CURRENT STACK:      MAIN


  **********************************************************************************************************************************
  The request for symmetry elements Z,XY, cannot be honoured

  Prototype coordinates
                    1             2             3 4             
5             6             7             8
          1    -0.2856244     0.2856244    -2.0658606 2.0469645    
-2.0469645     2.0658606     0.4186835 -0.4186835
          2     0.0000762    -0.0000762     1.9756930 1.9923879    
-1.9923879    -1.9756930     0.0004851 -0.0004851
          3    -4.7156732     4.7156732    -4.7441466 4.7453553    
-4.7453553     4.7441466    -7.7175919 7.7175919
  ? Error
  ? Symmetry problem
  ? The problem occurs in zmatrix.f:zmat_orient
  Attempt to include non-existent symmetry Z
  This should not happen .. please report as a bug
  User-specified symmetry elements: Z,XY
  Symmetry elements:
  ? Error
  ? Symmetry error
  ? The problem occurs in zmatrix.f:zmat_evaluate
  Attempt to include non-existent symmetry XY
  This should not happen .. please report as a bug
  User-specified symmetry elements: Z,XY
  Symmetry elements:
  ? Error
  ? Symmetry error
  ? The problem occurs in zmatrix.f:zmat_evaluate*

_*INPUT:*_
  ***,caspt2opt
  memory,500,m

  basis=aug-cc-pVTZ

  angstrom

[ZMAT-variables]
[ZMAT-geometry]

{uhf;
...}

{multi;
...}

{rs2c,IPEA=0.2,shift=0.2;
...}

{optg;}
  ---
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