Here is a slightly modified input file. The main change is the use of the spherical functions (the default is cartesian)
This input will converge using NWChem 6.6
start b3lyp-d3
title "b3lyp-d3"
dft
xc b3lyp
disp vdw 3
direct
grid fine
tolerances tight
end
basis spherical
* library def2-tzvp
end
geometry
C 1.005318590 1.005318590 0.000000000
C -0.367972140 1.373290730 0.000000000
C -1.373290730 0.367972140 0.000000000
C -1.005318590 -1.005318590 0.000000000
C 0.367972140 -1.373290730 0.000000000
C 1.373290730 -0.367972140 0.000000000
C -2.755662630 0.738377580 0.000000000
C -0.738377580 2.755662630 0.000000000
C 2.017285050 2.017285050 0.000000000
C 2.755662630 -0.738377580 0.000000000
C 0.738377580 -2.755662630 0.000000000
C -2.017285050 -2.017285050 0.000000000
C -1.647866770 -3.390989410 0.000000000
C -0.268400220 -3.760616360 0.000000000
C 2.112749590 -3.122589190 0.000000000
C 3.122589190 -2.112749590 0.000000000
C 3.760616360 0.268400220 0.000000000
C 3.390989410 1.647866770 0.000000000
C 1.647866770 3.390989410 0.000000000
C 0.268400220 3.760616360 0.000000000
C -2.112749590 3.122589190 0.000000000
C -3.122589190 2.112749590 0.000000000
C -3.760616360 -0.268400220 0.000000000
C -3.390989410 -1.647866770 0.000000000
C 4.400325600 2.664691500 0.000000000
C 5.143139500 -0.107527730 0.000000000
C 4.507853330 -2.478448000 0.000000000
C 5.484062450 -1.469450100 0.000000000
C 4.844177260 -3.878109980 0.000000000
C 3.878109980 -4.844177260 0.000000000
C 2.478448000 -4.507853330 0.000000000
C 1.469450100 -5.484062450 0.000000000
C 0.107527730 -5.143139500 0.000000000
C -0.936453130 -6.134235560 0.000000000
C -2.256125580 -5.780630400 0.000000000
C -2.664691500 -4.400325600 0.000000000
C -4.014612350 -4.014612350 0.000000000
C -4.400325600 -2.664691500 0.000000000
C -5.780630400 -2.256125580 0.000000000
C -6.134235560 -0.936453130 0.000000000
C -5.143139500 0.107527730 0.000000000
C -5.484062450 1.469450100 0.000000000
C -4.507853330 2.478448000 0.000000000
C -4.844177260 3.878109980 0.000000000
C -3.878109980 4.844177260 0.000000000
C -2.478448000 4.507853330 0.000000000
C -1.469450100 5.484062450 0.000000000
C -0.107527730 5.143139500 0.000000000
C 0.936453130 6.134235560 0.000000000
C 2.256125580 5.780630400 0.000000000
C 2.664691500 4.400325600 0.000000000
C 5.780630400 2.256125580 0.000000000
C 6.134235560 0.936453130 0.000000000
H 5.901683530 -4.157440700 0.000000000
H 4.157440700 -5.901683530 0.000000000
H 1.752655390 -6.540998960 0.000000000
H -0.649607490 -7.189728210 0.000000000
H -3.032287510 -6.551291020 0.000000000
H -4.788343570 -4.788343570 0.000000000
H -6.551291020 -3.032287510 0.000000000
H -7.189728210 -0.649607490 0.000000000
H -6.540998960 1.752655390 0.000000000
H -5.901683530 4.157440700 0.000000000
H -4.157440700 5.901683530 0.000000000
H -1.752655390 6.540998960 0.000000000
H 6.540998960 -1.752655390 0.000000000
H 7.189728210 0.649607490 0.000000000
H 6.551291020 3.032287510 0.000000000
C 4.014612350 4.014612350 0.000000000
H 4.788343570 4.788343570 0.000000000
H 3.032287510 6.551291020 0.000000000
H 0.649607490 7.189728210 0.000000000
end
task dft optimize
|