[molpro-user] Same input - different ORBITALS

[Joaquim Jornet Somoza]

Dear Molpro-Users,

I have found a big curiosity...I don't understand why, but when I try to
run a sa17casscf(2,9) of the ethylene on the D2d geometry (in fact I use
C2v)...Molpro found different allowed solution for the same input.
That is, with the same input file, I obtain different natural orbitals...

Could some one tell me why?
Is on some initial step a random number involved?

Find below the input file.
Thank you !
quim


memory,128,m
print,basis,orbitals,civector
symmetry,x,y
angstrom
geometry={
C1
C2 , C1 , cc
X1 , C1 , 1. , C2 , 90.
X2 , C2 , 1. , C1 , 90. , X1 , 180.
X3 , C1 , 1. , C2 , 90. , X1 , xccx
X4 , C1 , 1. , C2 , 90. , X2 , xccx
X5 , C2 , 1. , C1 , 90. , X1 , xccx
X6 , C2 , 1. , C1 , 90. , X2 , xccx
H1 , C1 , ch , C2 , cch , X3 ,-xcch
H2 , C1 , ch , C2 , cch , X4 , xcch
H3 , C2 , ch , C1 , cch , X5 , xcch
H4 , C2 , ch , C1 , cch , X6 ,-xcch
}
cc=1.339 Ang
ch=1.086 Ang
cch=121.2 Degree
xccx=45. Degree
xcch=0. Degree
cartesian
basis=6-31+G*
{mcscf
closed,5,1,1,0
occ,5,2,2,0
wf,16,1,0;state,2
wf,16,4,0;state,1
}
{mcscf
closed,5,1,1,0
occ,8,4,4,0
wf,16,1,0;state,6
select
con,0,0,0,2,0,0,0,0,0
con,0,0,0,0,0,0,2,0,0
con,0,0,0,1,1,0,0,0,0
con,0,0,0,1,0,1,0,0,0
con,0,0,0,0,0,0,1,1,0
con,0,0,0,0,0,0,1,0,1
wf,16,2,0;state,3
select
con,1,0,0,1,0,0,0,0,0
con,0,1,0,1,0,0,0,0,0
con,0,0,1,1,0,0,0,0,0
wf,16,3,0;state,3
select
con,1,0,0,0,0,0,1,0,0
con,0,1,0,0,0,0,1,0,0
con,0,0,1,0,0,0,1,0,0
wf,16,4,0;state,5
select
con,0,0,0,1,0,0,1,0,0
con,0,0,0,1,0,0,0,1,0
con,0,0,0,1,0,0,0,0,1
con,0,0,0,0,1,0,1,0,0
con,0,0,0,0,0,1,1,0,0
orbital,2140.2
}
put,molden,ethy_sa17sas29_6-31+Gd_xx_mp_C2v.molden




-- 
Joaquim Jornet Somoza
Postdoctoral Researcher                          email:
j.jornet.somoza at gmail.com <quim.jornet at gmail.com>
Dynamique Réactionnelle                         tel: 0033 46714 3914
Institut Charles GERHARDT-CNRS 5253
Université Montpellier 2
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