CCL:G: ONIOM Convergence



 Sent to CCL by: Satyan Sharma [satyan(-)sun3.oulu.fi]
 Dear CCLers,
 I am trying to do ONIOM (B3LYP/6-31G*:Amber)optimization of an active site
 to study the reaction. The optimization of reactants with Mechanical
 Embeding went fine but I am facing problems with Electronic Embedding. One
 of the imp. residue in QM level is just exploding.
 De. Douglas Fox asked me to look at the actual forces and charges.I am
 pasting a part of my lof file.
  ***** Axes restored to original set *****
  Cartesian Forces:  Max     0.152472953 RMS     0.017881355
  SvSCFP is copying densities from files   528 and   530 to   603.
  ONIOM: saving gridpoint  2
  ONIOM: restoring gridpoint  1
  ONIOM: generating point  1 -- low level on model system.
  ChrgS2: IScale= 0 0 5 5 5 5
  Standard basis: EHTBasis (5D, 7F)
  There are    99 symmetry adapted basis functions of A   symmetry.
  Integral buffers will be    131072 words long.
  Raffenetti 1 integral format.
  Two-electron integral symmetry is turned on.
     99 basis functions,   297 primitive gaussians,    99 cartesian basis
 functions
     58 alpha electrons       58 beta electrons
        nuclear repulsion energy       803.9533589166 Hartrees.
  Warning!  P  atom  884 may be hypervalent but has no d functions.
  NAtoms=  892 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 Big=F
  AMBER calculation of energy and first derivatives.
  MO and density RWFs will be updated without deorthogonalization.
  Energy=  -16.234481764461 NIter=   0.
  Dipole moment=      35.284478     -23.726393      15.589231
  ***** Axes restored to original set *****
  Cartesian Forces:  Max     0.944035307 RMS     0.046767678
  ONIOM: saving gridpoint  1
  ONIOM: restoring gridpoint  3
  ChrgS2: IScale= 0 0 5 5 5 5
  Using ESP charges for embedding optimization.
  NRF= 0 NRA=   0 NVA= 717 HaveQM=F
  Convergence limit is  0.300E-04 MaxStp=  3726 StMxLn= 1.00D-04 StpMin=
 1.00D-06.
  Convergence criteria           0.00004500 0.00003000 0.00018000
 0.00012000
   Step  NS  ND Rises OKQ   Scale  Max. Force  RMS Force Max. Disp.  RMS
 Disp.     Energy   Flag
      1   0   0   F    T
 1.00D+00********************************************  956.0120774 ----
      2   0   0   T    F
 6.64D-01********************************************************* ----
      3   0   0   T    F
 3.04D-01********************************************************* ----
      4   0   0   T    F
 3.24D-01*********************************32.86966644************* ----
      5   0   0   T    F
 3.30D-01*********************************10.6392549236470.3982773 ----
      6   0   0   T    F  3.33D-01*********************************
 3.51412482 3939.3238116 ----
      7   0   0   F    F -6.66D-01**********************50.78738958
 1.16945260  477.9708826 ----
      8   0   0   F    F  3.30D-01**********************33.80141423
 0.77832612  125.7750919 ----
      9   0   0   F    F -3.22D-01**********************11.16786934
 0.25715623  110.3916057 ----
     10   0   0   T    F  3.84D-01********************** 3.59603897
 0.08280396  114.7644448 ----
     11   0   0   F    F  4.68D-01********************** 1.38191027
 0.03182047  103.5560777 ----
     12   0   0   T    F  2.98D-01********************** 0.64626587
 0.01488120  103.9430473 ----
     13   0   0   F    F -1.29D-01********************** 0.19290065
 0.00444181  103.5206525 ----
     14   0   0   F    F -1.62D-02********************** 0.02488053
 0.00057291  103.5198560 ----
     15   0   0   F    T  1.00D+0040.51468106 1.1411003440.52395915
 1.14112839  103.5198558 ----
     16   0   0   T    F  6.63D-0140.51468106 1.1411003440.52395915
 1.14112839************* ----
     17   0   0   T    F  5.00D-0140.51468106 1.1411003426.85920897
 0.75633789 1903.4419365 ----
     18   0   0   T    F  6.19D-0140.51468106 1.1411003413.42960449
 0.37816895  999.2906879 ----
     19   0   0   F    F -6.23D-0140.51468106 1.14110034 8.31785482
 0.23422539  101.6681627 ----
     20   0   0   F    F -4.22D-0140.51468106 1.14110034 5.18319138
 0.14595531   89.4935129 ----
     21   0   0   F    F -2.42D-0140.51468106 1.14110034 2.18928416
 0.06164882   83.1083627 ----
 Any suggestions.
 regards,
 Satyan