ROHF open-shell singlet problem

[Edward Byrd]

	I am trying to run the 1^B_2 state of MoP_2 with the LANL2DZ basis
set.  I am unable to get the SCF routine to give a correct guess for the
occupation (alpha: 6-2-3-1, beta: 5-2-4-1 in Molpro notation).  Included
is my input file.  In trying to force the correct occupation, I run
into the (elec+spin)/2 in the WF card does not equal the number of
orbitals problem.  Any help would be appreciated. Thanks. 
Edward Byrd
------------------------------------------------------------------------

***,Geometry optimizations for MoP2
memory,100,m
gthresh,energy=1.d-8
alpha=98.6346 degree
r=2.4059 ang
geometry={Mo               !define z-matrix
          P1,Mo,r;
          P2,Mo,r,P1,alpha}


basis={
! MOLYBDENUM   (5S,6P,4D) -> [3S,3P,2D]                          
s,MO,0.236100000E+01,0.130900000E+01,0.450000000E+00,0.168100000E+00,0.423000000E-01
c,1.3,-0.912176000E+00, 0.114774530E+01, 0.609710900E+00
c,1.4, 0.813925900E+00,-0.113600840E+01,-0.116115920E+01, 0.100647860E+01
c,5.5, 0.100000000E+01
p,MO,0.489500000E+01,0.104400000E+01,0.387700000E+00,0.499500000E+00,0.780000000E-01,0.247000000E-01
c,1.3,-0.908258000E-01, 0.704289900E+00, 0.397317900E+00
c,4.5,-0.108194500E+00, 0.103680930E+01
c,6.6, 0.100000000E+01
d,MO,0.299300000E+01,0.106300000E+01,0.372100000E+00,0.117800000E+00
c,1.3, 0.527063000E-01, 0.500390700E+00, 0.579402400E+00
c,4.4, 0.100000000E+01

! Effective Core Potentials
! -------------------------
ECP,mo,28,3;
5; ! f potential    
0, 537.966781,-.04694920;
1, 147.898294,-20.208008;
2, 45.7358898,-106.21163;
2, 13.2911467,-41.810737;
2, 4.70599610,-4.2054103;
3; ! s-f potential  
0, 110.299176,2.80637170;
1, 23.2014645,44.5162012;
2, 5.35301310,82.7785227;
4; ! p-f potential  
0, 63.2901397,4.94208760;
1, 23.3315302,25.8604976;
2, 24.6759423,132.470874;
2, 4.64930400,57.3149794;
5; ! d-f potential  
0, 104.483998,3.00545910;
1, 66.2307245,26.3637851;
2, 39.1283176,183.384920;
2, 13.1164437,98.4453068;
2, 3.62802630,22.4901377;
! PHOSPHORUS   (3s,3p) -> [2s,2p]                                
s,P ,0.151600000E+01,0.336900000E+00,0.121100000E+00
c,1.2,-0.586208900E+00, 0.129943760E+01
c,3.3, 0.100000000E+01
p,P ,0.370500000E+01,0.393400000E+00,0.119000000E+00
c,1.2,-0.691472000E-01, 0.101619880E+01
c,3.3, 0.100000000E+01


! Effective Core Potentials
! -------------------------
ECP,p ,10,2;
5; ! d   potential  
1, 462.121142,-10.000000;
2, 93.6863701,-79.486466;
2, 21.2349094,-28.366825;
2, 6.33884150,-9.8577589;
2, 2.06206840,-1.0163783;
5; ! s-d potential  
0, 78.0831823,3.00000000;
1, 58.9576810,12.9104154;
2, 36.0571255,150.025030;
2, 11.2464453,71.7083146;
2, 2.67575610,23.0397012;
6; ! p-d potential  
0, 75.1617880,5.00000000;
1, 57.4544041,6.34465070;
2, 47.9481748,198.558510;
2, 18.4588360,111.147082;
2, 5.94141900,40.3944144;
2, 1.84875070,6.44832330;
}
       
int                        !compute integrals
hf;wf,24,3,0               !do scf
occ,6,2,4,1
closed,5,2,3,1