Dear Drs. Ivo, Edoapra and Manfred
Employing NWChem6.6 on MAC OS X EI Capitan 10.11.3 with mpich 3.1.4_1 installed, a
parallel run of the optimization by three cores through the original and unaltered input
converged at the 9th step and the following is obtained
...
----------------------
Optimization converged
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Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -287.35442308 -1.5D-07 0.00006 0.00001 0.00038 0.00179 1042.2
ok ok ok ok
...
Best regards!
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