The Xenial 6.6+r27746-2 package seems to work ...
program = /usr/bin/nwchem
date = Wed Dec 13 10:40:11 2017
compiled = Mon_Feb_15_08:24:17_2016
source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -128.49634957
Non-variational initial energy
------------------------------
Total energy = -128.496350
1-e energy = -182.403715
2-e energy = 53.907365
HOMO = -0.853040
LUMO = 0.287355
Starting SCF solution at 0.2s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-10
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-12
----------------------------------------------
#quartets = 1.035D+03 #integrals = 6.007D+03 #direct = 0.0% #cached =100.0%
Integral file = ./ne.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 89550
No. of bits per label = 8 No. of bits per value = 64
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -128.4963497305 2.94D-07 1.99D-07 0.1
2 -128.4963497305 9.47D-12 8.33D-12 0.1
Final RHF results
------------------
Total SCF energy = -128.496349730514
One-electron energy = -182.403715086633
Two-electron energy = 53.907365356119
Nuclear repulsion energy = 0.000000000000
Time for solution = 0.0s
Quote:Twotoneblue Dec 13th 10:35 amArtful Aardvark (17.10) 64-bit
Maybe I shouldn't be using the newest version for a workstation, but rather the latest LTS (16.04)?
Thanks again! |