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<P><FONT face=Arial size=2>Hello User,</FONT></P>
<P><FONT face=Arial color=#0000ff size=2><FONT face="Times New Roman"
color=#000000 size=3>I'm wondering if anyone could please help me on the
following problem. I'm<BR>trying to do CASSCF calc. on 1,3,5-trimethylene
benzene triradical using<BR>Molpro2002.6. The active space is (9,9) and geometry
D3h which molpro is<BR>caluculating in C2v as non abelian group. I'm trying to
optimize geometry<BR>for ground state (4A1" in D3h) but it crashes due to
symmetry breaking. I<BR>suppose my active space is not chosen correctly to
prevent the symmetry<BR>breaking. Also I would like to optimize low lying 2B1
and 2A2 states in C2v to look</FONT></P>
<DIV><FONT face="Times New Roman" color=#000000 size=3> for Jahn-Teller
distorsion.Any</FONT><FONT face=Arial color=#0000ff size=2><FONT
face="Times New Roman" color=#000000 size=3> suggession on how
should I change </FONT></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><FONT face="Times New Roman"
color=#000000 size=3>my input to get optimized geometry is appreciated. Please
find below the input.<BR><BR>Best
regards,<BR>Antara<BR><BR><BR>memory,20,m;<BR>basis=6-31G**<BR>zmat,ang;<BR>C<BR>X
1 1.0<BR>C 1 r1 2 a1<BR>H 1
r2 2 a1 3 a2<BR>C 1
r3 2 a1 3 a3<BR>C 1
r4 3 a4 2 a2<BR>C 1
r4 3 a4 2 a3<BR>C 3
r4 1 a4 2 a2<BR>C 3
r4 1 a4 2 a3<BR>C 8
r3 3 a5 6 a3<BR>C 9
r3 3 a5 7 a3<BR>H 5
r5 1 a5 2 a2<BR>H 5
r5 1 a5 2 a3<BR>H 6
r5 1 a5 5 a2<BR>H 7
r5 1 a5 5 a2<BR>H 10 r5
8 a5 6 a2<BR>H 11 r5 9
a5 7 a2<BR>H 10 r5 8 a5
3 a2<BR>H 11 r5 9 a5 3
a2<BR><BR>end<BR>r1=2.850<BR>r2=3.940<BR>r3=1.405<BR>r4=1.424<BR>r5=1.085<BR>a1=90.0<BR>a2=0.0<BR>a3=180.0<BR>a4=60.0<BR>a5=120.0<BR><BR>rhf;<BR>wf,63,4,3;<BR><BR>label1;<BR>multi;<BR>occ,16,6,11,3;<BR>close,16,0,11,0;<BR>wf,63,4,3;state,1;<BR>natorb,ci,print;<BR><BR>if(status.le.0)
then<BR>goto,label1,[-1],[3]<BR>endif<BR><BR>optg;<BR></FONT></FONT></DIV></FONT>
<DIV><FONT face=Arial color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff
size=2>******************************************************************</FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2>Antara Dutta<BR>Emerson Center for
Scientific Computation <BR>& Deptt. of Chemistry,<BR>Emory
University,<BR>Atlanta, GA 30322, USA. </FONT></DIV></BODY></HTML>