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Dear molpro users,<br>
<br>
I got this error when doing geometry optimization with CASPT2:<br>
<i><br>
Starting numerical gradient for RS2C</i><i><br>
</i><i> The request for symmetry elements Z,XY, cannot be honoured</i><i><br>
</i><i> ? Error</i><i><br>
</i><i> ? Symmetry problem</i><i><br>
</i><i> ? The problem occurs in zmatrix.f:zmat_orient</i><i><br>
Attempt to include non-existent symmetry Z<br>
This should not happen .. please report as a bug<br>
User-specified symmetry elements: Z,XY<br>
</i><br>
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). <br>
<br>
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.<br>
<br>
I put below the truncated output and input for this job. Any clue
will be appreciated. Thanks!<br>
<br>
Dani<br>
<b><br>
<u>OUTPUT:</u></b><br>
....<br>
<b> 1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990</b><br>
<br>
Geometry written to block 1 of record 700<br>
<br>
Orientation using atomic masses <br>
Molecule type: Asymmetric top, Order of principal axis = 2<br>
Symmetry elements: Z,XY<br>
Rotational constants: 0.4815881 40.4510891 0.4799709
GHz (calculated with average atomic masses)<br>
<br>
Point group C2h <br>
<br>
....<br>
<br>
<br>
<b>1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner</b><br>
<br>
....<br>
....<br>
<br>
!UHF STATE 1.1 Energy -882.813063922606<br>
<br>
....<br>
<br>
EXPECTATION VALUE OF S**2: 0.00000001<br>
<br>
....<br>
<br>
<b>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors:
P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)</b><br>
<br>
<br>
....<br>
<br>
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.33D-07<br>
<br>
First order charge density matrix for state 1.1 saved on record
2140.2 (density set 1)<br>
<br>
Results for state 1.1<br>
=====================<br>
<br>
!MCSCF STATE 1.1 Energy -882.815804579813<br>
<br>
....<br>
<br>
<b>1PROGRAM * RS2C (Multireference RS Perturbation Theory)
Authors: H.-J. Werner (1993), P. Celani (1998)</b><br>
<br>
<br>
....<br>
<br>
RESULTS FOR STATE 1.1<br>
=====================<br>
<br>
<br>
Reference energy -882.81580458<br>
Nuclear energy 178.91446370<br>
Correlation energy -0.83448308<br>
!RSPT2 STATE 1.1 Energy -883.650287661385<br>
<br>
<br>
....<br>
<br>
<b> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and
H.-J. Werner</b><br>
<br>
<br>
<b><font color="#cc0000"> BFGS update of hessian<br>
<br>
*** Long output written to logfile /path-to/file.log ***<br>
<br>
<br>
Geometry optimization using default procedure for command RS2C<br>
<br>
Geometry written to block 1 of record 700<br>
Starting numerical gradient for RS2C<br>
The request for symmetry elements Z,XY, cannot be honoured<br>
? Error<br>
? Symmetry problem<br>
? The problem occurs in zmatrix.f:zmat_orient<br>
<br>
ERROR EXIT<br>
CURRENT STACK: MAIN<br>
<br>
<br>
**********************************************************************************************************************************<br>
The request for symmetry elements Z,XY, cannot be honoured<br>
<br>
Prototype coordinates<br>
1 2 3
4 5 6 7 8<br>
1 -0.2856244 0.2856244 -2.0658606
2.0469645 -2.0469645 2.0658606 0.4186835
-0.4186835<br>
2 0.0000762 -0.0000762 1.9756930
1.9923879 -1.9923879 -1.9756930 0.0004851
-0.0004851<br>
3 -4.7156732 4.7156732 -4.7441466
4.7453553 -4.7453553 4.7441466 -7.7175919
7.7175919<br>
? Error<br>
? Symmetry problem<br>
? The problem occurs in zmatrix.f:zmat_orient<br>
Attempt to include non-existent symmetry Z <br>
This should not happen .. please report as a bug<br>
User-specified symmetry elements: Z,XY<br>
Symmetry elements: <br>
? Error<br>
? Symmetry error<br>
? The problem occurs in zmatrix.f:zmat_evaluate<br>
Attempt to include non-existent symmetry XY <br>
This should not happen .. please report as a bug<br>
User-specified symmetry elements: Z,XY<br>
Symmetry elements: <br>
? Error<br>
? Symmetry error<br>
? The problem occurs in zmatrix.f:zmat_evaluate</font></b><br>
<br>
<u><b>INPUT:</b></u><br>
***,caspt2opt<br>
memory,500,m<br>
<br>
basis=aug-cc-pVTZ<br>
<br>
angstrom<br>
<br>
[ZMAT-variables] <br>
[ZMAT-geometry]<br>
<br>
{uhf;<br>
...}<br>
<br>
{multi;<br>
...}<br>
<br>
{rs2c,IPEA=0.2,shift=0.2;<br>
...}<br>
<br>
{optg;}<br>
---<br>
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