<div>Dear all, </div>
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<div>i use the CASPT2 method in calculating the energy. Here i faced a problem in the convergence, will please take a look at it?</div>
<div>thanks.</div>
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<div> ***,CASpt2 single point calculation input file<br> memory,500,m<br> print, basis, orbitals<br> file,2, 2-12-10-11ts-mp.wfu,new;<br> geomtyp=XYZ<br> geometry={angstrom<br> 19<br> Cartesian coordinates:<br>  C        1.861321   -0.845155    0.289844<br>
  C        0.539655   -1.436587    0.004867<br>  C       -0.633072   -0.736099    0.008162<br>  C       -0.613977    0.730015    0.071318<br>  C        0.557927    1.455944    0.048556<br>  C        1.874209    0.899867   -0.072293<br>
  H       -1.902524   -2.489011   -0.184765<br>  H        1.840811   -0.460927    1.351651<br>  H        0.535596   -2.507956   -0.175981<br>  C       -1.906635   -1.407277   -0.110229<br>  C       -1.884301    1.408242    0.091860<br>
  H        0.521381    2.539295   -0.006938<br>  C       -3.052953    0.718997    0.013004<br>  C       -3.071205   -0.713539   -0.101065<br>  H       -1.886038    2.489990    0.160138<br>  H       -3.995024    1.255694    0.026102<br>
  H       -4.021552   -1.228089   -0.175635<br>  O        2.924602    1.430840   -0.236889<br>  O        2.935591   -1.436520   -0.070451<br> }<br> basis=6-31G*<br> rhf;occ,42; closed,41; wf,83,1,1<br> basis=6-311G**<br> rhf;start,2100.2<br>
 multi; core, 12; occ,46; closed,37;wf,83,1,1<br> rs2c; core, 12; occ,46; closed,37;wf,83,1,1<br> ---</div>
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<div> Diagonal Coupling coefficients finished.               Storage:  996653 words, CPU-Time:      2.95 seconds.<br> Energy denominators for pairs finished in 0 passes.    Storage:  621533 words, CPU-time:      0.00 seconds.</div>

<div>  ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME<br>    1     1     1     1.12274272     0.00000000  -532.57628802     0.00000000    -1.61546535  0.12D+00  0.40D+00   122.61<br>
 Problem !!</div>
<div> ERROR EXIT<br> CURRENT STACK:      CIPRO  MAIN</div>
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