<DIV>Dear Molpro's users</DIV>
<DIV>I run a optimization by RS2, I read the initial guess from previous CASSCF calculation. However, the program terminated before the CASSCF calculation.</DIV>
<DIV>This is my input</DIV>
<DIV> ***,2MoC-4M1-HF1-awqz1,CCSD(T) reading guess from 2MoC-4M1-HF1-atz1.wfu<BR> memory,500,m<BR> file,2,pro2a-rs2-opt.wfu,old<BR> <BR> gprint,basis,civector;<BR> gthresh,printci=0.05;<BR> <BR> geometry={<BR> Pr;<BR> O1,Pr,R1;<BR> O2,Pr,R1,O1,A1;<BR> }<BR> <BR> R1=1.969 ANG<BR> A1=138.7 DEGRE<BR> <BR> basis={} (Basis Set is omitted)</DIV>
<DIV> </DIV>
<DIV>{multi;<BR> start,2140.2;<BR> maxit,40;<BR> occ,13,6,9,3;<BR> closed,10,4,7,2;<BR> frozen,5,2,3,1;<BR> wf,48,1,2;<BR> state,4;<BR> wf,48,2,2;<BR> state,2;<BR> wf,48,3,2;<BR> state,2;<BR> wf,48,4,2;<BR> state,2;<BR> CANONICAL,2141.2;<BR> orbprint,10;<BR> }<BR> <BR> {rs2,ipea=0.25,shift=0.25;<BR> occ,13,6,9,3;<BR> closed,10,4,7,2;<BR> core,5,2,3,1;<BR> wf,48,4,2;<BR> state,1;<BR> }<BR> <BR> {optg,numerical,displace=zmat}</DIV>
<DIV> </DIV>
<DIV>The output is </DIV>
<DIV>Number of frozen core orbitals: 11 ( 5 2 3 1 )<BR> Number of closed-shell orbitals: 12 ( 5 2 4 1 )<BR> Number of active orbitals: 8 ( 3 2 2 1 )<BR> Number of external orbitals: 175 ( 62 37 48 28 )</DIV>
<DIV> State symmetry 1</DIV>
<DIV> Number of electrons: 2 Spin symmetry=Triplet Space symmetry=1<BR> Number of states: 4<BR> Number of CSFs: 5 (5 determinants, 28 intermediate states)</DIV>
<DIV> State symmetry 2</DIV>
<DIV> Number of electrons: 2 Spin symmetry=Triplet Space symmetry=2<BR> Number of states: 2<BR> Number of CSFs: 8 (8 determinants, 28 intermediate states)</DIV>
<DIV> State symmetry 3</DIV>
<DIV> Number of electrons: 2 Spin symmetry=Triplet Space symmetry=3<BR> Number of states: 2<BR> Number of CSFs: 8 (8 determinants, 28 intermediate states)</DIV>
<DIV> State symmetry 4</DIV>
<DIV> Number of electrons: 2 Spin symmetry=Triplet Space symmetry=4<BR> Number of states: 2<BR> Number of CSFs: 7 (7 determinants, 28 intermediate states)</DIV>
<DIV> ?CORE ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERENT GEOMETRY</DIV>
<DIV> </DIV>
<DIV>How can I resolve this problem?</DIV>
<DIV>Thanks a lot</DIV>