<div>Dear Molpro Experts</div>
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<div>I have problem with ground state geometry optimization of CASSCF (6e,6O) /6-31G* level with molpro.</div>
<div>There are no symmetry element; thus the point group is C1. Regardless of geometry, I have paseted other part of input and a small pice of output:</div>
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<div>***, hpip-40<br />memory 1000,m<br />geometry={<br />   }<br /><br />basis<br />   default,6-31G*;    <br />end<br />hf<br />{casscf;<br />occ,58;<br />closed,53;<br />wf,110,1; <br />}<br />nh2=1.070567, dih5=40.311;            <br />{optg,startcmd=casscf;inactive,nh2, dih5}   <br />put,molden,nph.molden;<br />---<br />-------------------------------------------------------</div>
<div>the last part of out file:</div>
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<div>BFGS update of hessian<br /><br /> Geometry optimization using start command=CASSCF<br /><br /> Inactive variables:    NH2 DIH5<br /><br /> Active variables:      CN3 CNH3 CC4 CCN4 DIH4 CC5<br />                        CCC5 OC6 OCC6 DIH6 CC7 CCC7<br />                        DIH7 HC8 HCC8 DIH8 CC9 CCC9<br />                        DIH9 HC10 HCC10 DIH10 CC11 CCC11<br />                        DIH11 HC12 HCC12 DIH12 CC13 CCC13<br />                        DIH13 HC14 HCC14 DIH14 CC15 CCC15<br />                        DIH15 HC16 HCC16 DIH16 NC17 NCC17<br />                        DIH17 CN18 CNC18 DIH18 HC19 HCN19<br />                        DIH19 CC20 CCN20 DIH20 HC21 HCC21<br />                        DIH21 CC22 CCC22 DIH22 HC23 HCC23<br />                        DIH23 CC24 CCC24 DIH24 HC25 HCC25<br />                        DIH25 CC26 CCC26 DIH26<br /><br /> Geometry written to block  1 of record 700<br /><br />  Norm of gradient contribution is huge!<br /> Probably due to wrong coordinates.<br />----------------------------------------------------------------------------------------------</div>
<div>I am wonderning if somthing is wrong in my input file? </div>
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<div>With my appreciation for any comment or correction.</div>
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<div>Sincerey: Reza</div>
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