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<DIV><FONT face=Arial size=2>Dear All</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I encountered following error in the multi part of
molpro 2006.1 patch level 23</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>? Error</FONT></DIV>
<DIV><FONT face=Arial size=2>? MXDEL</FONT></DIV>
<DIV><FONT face=Arial size=2>? The problem occurs in AUGI</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Below is an extract of my output file.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks for all.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thierry</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2><FONT size=2>
<P>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles,
H.</P>
<P>-J. Werner (1984) S.T. Elbert (1988)</P>
<P> </P>
<P>Number of closed-shell orbitals: 13 ( 9 4 )</P>
<P>Number of active orbitals: 5 ( 4 1 )</P>
<P>Number of external orbitals: 52 ( 36 16 )</P>
<P>State symmetry 1</P>
<P>Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1</P>
<P>Number of states: 1</P>
<P>Number of CSFs: 6 (6 determinants, 10 intermediate states)</P>
<P>Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state 1.1)</P>
<P>Wavefunction dump at record 2142.2</P>
<P>Convergence thresholds .10E-01 (gradient) .10E-05 (energy) .10E-02 (step</P>
<P>length)</P>
<P>Number of orbital rotations: 588 ( 40 Core/Active 388 Core/Virtual</P>
<P>0 Active/Active 160 Active/Virtual)</P>
<P>Total number of variables: 594</P>
<P> </P>
<P>ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0</P>
<P>) GRAD(ORB) GRAD(CI) STEP TIME</P>
<P>1 40 7 0 -455.02356981 -455.02395603 -.00038621 .0437360</P>
<P>1 .00090828 .00000000 .27D-01 1.14</P>
<P>2 90 8 0 -455.02395366 -455.02396970 -.00001604 .0058751</P>
<P>2 .00000437 .00000000 .47D-02 2.41</P>
<P>3 200 8 0 -455.02397307 -455.02398379 -.00001071 .0003736</P>
<P>7 .00000128 .00000000 .16D-01 4.24</P>
<P>4 201 8 0 -455.02398705 -455.02399758 -.00001053 .0008217</P>
<P>6 .00000178 .00000000 .78D-02 6.11</P>
<P>? Error</P>
<P>? MXDEL</P>
<P>? The problem occurs in AUGI</P>
<P>GA ERROR fehler on processor 0</P></FONT></FONT></DIV></BODY></HTML>