tce c2 offs: MA problem

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I run mkccsd task:
Quote:username
itle "N8-cubane MK-CCSD(2,2)/cc-pVDZ optimize"

scratch_dir /mnt/scratch

memory stack 2000 mb heap 2000 mb global 4000 mb

geometry
symmetry C2v
H 1.055357005361 -0.770522782000 -0.014684370499
H 1.055357005361 0.770522782000 -0.014684370499
H 0.000000000000 -0.983197902126 -1.040441938912
H -0.000000000000 0.983197902126 -1.040441938912
H 0.000000000000 -0.757253863451 1.069810679910
H -0.000000000000 0.757253863451 1.069810679910
H -1.055357005361 -0.770522782000 -0.014684370499
H -1.055357005361 0.770522782000 -0.014684370499
end

scf
direct
end

basis spherical
H library cc-pVDZ
end

freq
reuse N8.hess
end

tce
mkccsd
2emet 1
freeze atomic
end

mrccdata
root 1
nref 2
22220
22202
end

driver
xyz
inhess 2
end

task tce saddle


with hessian N8.hess

after several numerical differential steps I've got an issue:

Quote:username
MkCC iter. # 1 -11.8601341626542 -4.0348669611780 -11.8601341626542
------------------------------------------------------------------------
tce_c2_offs: MA problem 2


Can anyone help to figure out what might be the problem? Thanks!
Edited On 2:05:51 AM PDT - Mon, May 19th 2014 by Vladimir


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