I ran a geometry optimization/NBO analysis using ORCA 3.0.3, and got the following warnings:

- Code: Select all
`Warning: alpha MOs are non-orthogonal; program will continue`

Warning: beta MOs are non-orthogonal; program will continue

Warning: -15772.10812 electrons reside outside the linearly independent MO space

Warning: -15772.10812 electrons reside outside the linearly independent MO space

Is this anything I should be worried about? The system is a dimolybdenum oxalate-bridged complex (3(O2CH)Mo2(C2O4)(Mo2(O2CH)3) with the following ORCA parameters:

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`!PAL4 UKS B3LYP/G NBO ECP{SDD=Mo,SD(28,MWB)} TightSCF printbasis`

%scf convcheckmode 0

maxiter 2000

end

%output

Print[P_MOs] 1

Print[P_Basis] 2

Print[P_ReducedOrbPopMO_L] 1

end

%basis

newgto C "def2-SVP" end

newgto H "def2-SVP" end

newgto O "def2-SVP" end

end

Thanks!

Jason