[molpro-user] Re(2): Error: SPIN not possible

["Piotr J. Bardziński"]

Hello again,

Unfortunately, changing the number of electrons to 178 per molecule is 
leading to the error:


  Molecular orbital dump at record        2101.2

  ITERATION   DDIFF            GRAD            ENERGY        
2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)

  NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION 
ANGLE=  0.00000015
     1      0.000D+00      0.000D+00       103.05753399  10359.235179 
********** ********** **********    0    733.8    743.6   diag
     2      0.000D+00      0.215D-01      4950.57014346  11866.790631 
3153.43259 ********** **********    1    750.6   1494.2   diag
     3      0.130D+01      0.532D-01       522.02135092  11393.648926 
********** ********** **********    2    737.2   2231.4   diag
     4      0.135D+01      0.244D-01      1717.74791051   8799.430811 
********** ********** **********    3    727.7   2959.0   diag
     5      0.968D+00      0.257D-01      1957.19619951  15842.669122 
********** ********** **********    4    856.9   3816.0   diag
  ?TOTAL ENERGY UNREASONABLE, ETOT =         0.19572D+04, ENEST 
=          -0.87056D+03

  GLOBAL ERROR fehler on processor   0

Any suggestions how to overcome this problem (i.e., how to tell the 
program that we got closed shell system with a charge of +1 per 
molecule)  will be greatly appreciated.

Best regards,
Piotr