[molpro-user] frequency calc crashes at start of hessian

[Benj FitzPatrick]

Hello all,
I'm trying to calculate the ub3lyp geometry and frequencies of the first
electronically excited state of CH3SO2 (the molecule has Cs symmetry, X = A', A
= A").  The frequency calculation (input, output, and molpro.log are below)
crashes during the first calculation of the hessian (either when I try to
calculation the frequency by itself or at the end of the geometry optimization).
 I've tried 2006.1 (patch level 82) and 2008.1 (patch level 31), and both
exhibit the same problem.  Any suggestions would be greatly appreciated.
Thanks,
Benj FitzPatrick
University of Chicago


---.inp file---
  ***,trying to look @ 1st excited state, A"***
    memory,200,M
 gthresh,oneint=1.d-12,twoint=1.d-12,zero=1.d-12

  CH2  =   1.09646054
  SC3  =   1.79992022
  SCH3 = 107.87658656
  OS4  =   1.54328295
  OSC4 = 103.43622747
  DIH4 = -47.86474777
  HC6  =   1.09889138
  HCS6 = 107.89395182
  DIH6 = -72.85245290

 geometry={
    ang;
  h;
  c,   1, ch2;
  s,   2, sc3,        1, sch3;
  o,   3, os4,        2, osc4,         1, dih4;
  o,   3, os4,        2, osc4,         1, -dih4;
  h,   2, hc6,        3, hcs6,         5, dih6;
  h,   2, hc6,        3, hcs6,         4, -dih6;
 }

    basis=6-31G*;
  {uhf;
    wf,41,2,1}

    basis=6-311G**;
  {uhf;
    wf,41,2,1}

    basis,default=aug-cc-pvdz,s=avtz+d;
  {uhf;
    wf,41,2,1}
  {uks,b3lyp;
   wf,41,2,1}

 {freq;
 save,5300.2}

 put,molden,ch3so2-A-opt-ub3lyp-avtdz-d2.molden


---.out file---
 PROGRAM * HESSIAN

 *** Long output written to logfile /comp/ab/benjfitz/molpro.log ***


 Computing numerical hessian using default procedure for command UKS-SCF

 Symmetry elements for unique displacements: Y

 Using no symmetry in wavefunction calculations

 Running default procedure: UKS-SCF003

 Recomputing wavefunction at reference geometry

 ?ERROR IN SCFOCC: NO ORBITALS IN SYMMETRY 2

 GLOBAL ERROR fehler on processor   0
0:0:fehler on processor   0:: 0
(rank:0 hostname:benjfitz pid:460):ARMCI DASSERT fail. armci.c:ARMCI_Error():260
cond:0
  0: ARMCI aborting 0 (0).
tmp =
/home/benjfitz/pdir//cluster/molprop-2008.1_10_4/molprop_2008_1_Linux_x86_64_i8.exe.p
 Creating: host=benjfitz, user=benjfitz,
           file=/cluster/molprop-2008.1_10_4/molprop_2008_1_Linux_x86_64_i8.exe,
port=57515



---molpro.log---

 PROGRAM * UKS-SCF (Unrestricted Kohn-Sham)     Authors: W. Meyer, H.-J. Werner,
P.J. Knowles, 1993

 NUMBER OF ELECTRONS:      21+   20-    SPACE SYMMETRY=2    SPIN SYMMETRY=Doublet
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-06 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.30 (ALPHA)   0.30 (BETA)



 Use fine grid record 1800.2 for energy threshold 1.0E-06
 Molecular orbitals read from record     2203.2  Type=UKS/ALPHA (state 1.2)

 Present basis size:     151
 Previous basis size:     91  60
 Previous occupation:     14   7
 Previous closed-shells:  14   6
 Previous core-orbitals:   6   2
 Present occupation:      21
 Present closed-shells:   20
 Present core-orbitals:    8
 Wavefunction symmetry:    1   Doublet

 Orbital overlap <old|new>:  < 1.1| 1.1> = 1.000000   < 2.1| 2.1> = 1.000000   <
3.1| 3.1> = 1.000000   < 4.1| 4.1> = 1.000000
                             < 5.1| 5.1> = 1.000000   < 6.1| 6.1> = 1.000000   <
1.2| 7.1> = 1.000000   < 2.2| 8.1> = 1.000000
                             < 7.1| 9.1> = 1.000000   < 8.1|10.1> = 1.000000   <
9.1|11.1> = 1.000000   <10.1|12.1> = 1.000000
                             <11.1|13.1> = 1.000000   <12.1|14.1> = 1.000000  
<13.1|15.1> = 1.000000   <14.1|16.1> = 1.000000
                             < 3.2|17.1> = 1.000000   < 4.2|18.1> = 1.000000   <
5.2|19.1> = 1.000000   < 6.2|20.1> = 1.000000
                             < 7.2|21.1> = 1.000000