nwchem 6.3 NEB calculation with midpoint

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Gets Around
Threads 15
Posts 52
9:33:19 AM PDT - Fri, Jun 14th 2013
I run other task with all three geometries are equal and I've found that bead_2 geometry is wrong.
All coordinates in Bohr radius units.
                         RHF ENERGY GRADIENTS
    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 H      -1.496298  -1.496298  -1.496298    0.891779   0.891779   0.891779
   2 C      -0.828537  -0.828537  -0.828537    1.684386   1.684386   1.684386
   3 H      -1.496298  -1.496298   1.496298    0.891779   0.891779  -0.891779
   4 C      -0.828537  -0.828537   0.828537    1.684386   1.684386  -1.684386
   5 H      -1.496298   1.496298  -1.496298    0.891779  -0.891779   0.891779
   6 C      -0.828537   0.828537  -0.828537    1.684386  -1.684386   1.684386
   7 H       1.496298  -1.496298  -1.496298   -0.891779   0.891779   0.891779
   8 C       0.828537  -0.828537  -0.828537   -1.684386   1.684386   1.684386
   9 H      -1.496298   1.496298   1.496298    0.891779  -0.891779  -0.891779
  10 C      -0.828537   0.828537   0.828537    1.684386  -1.684386  -1.684386
  11 H       1.496298  -1.496298   1.496298   -0.891779   0.891779  -0.891779
  12 C       0.828537  -0.828537   0.828537   -1.684386   1.684386  -1.684386
  13 H       1.496298   1.496298  -1.496298   -0.891779  -0.891779   0.891779
  14 C       0.828537   0.828537  -0.828537   -1.684386  -1.684386   1.684386
  15 H       1.496298   1.496298   1.496298   -0.891779  -0.891779  -0.891779
  16 C       0.828537   0.828537   0.828537   -1.684386  -1.684386  -1.684386


Input file is
title "cubane nudged elastic band TS search SVP"
geometry noautosym noautoz nocenter
 H      -1.407657     -1.407657     -1.407657
 C      -0.779454     -0.779454     -0.779454
 H      -1.407657     -1.407657      1.407657
 C      -0.779454     -0.779454      0.779454
 H      -1.407657      1.407657     -1.407657
 C      -0.779454      0.779454     -0.779454
 H       1.407657     -1.407657     -1.407657
 C       0.779454     -0.779454     -0.779454
 H      -1.407657      1.407657      1.407657
 C      -0.779454      0.779454      0.779454
 H       1.407657     -1.407657      1.407657
 C       0.779454     -0.779454      0.779454
 H       1.407657      1.407657     -1.407657
 C       0.779454      0.779454     -0.779454
 H       1.407657      1.407657      1.407657
 C       0.779454      0.779454      0.779454
end
geometry midgeom noautosym noautoz nocenter
 H      -1.407657     -1.407657     -1.407657
 C      -0.779454     -0.779454     -0.779454
 H      -1.407657     -1.407657      1.407657
 C      -0.779454     -0.779454      0.779454
 H      -1.407657      1.407657     -1.407657
 C      -0.779454      0.779454     -0.779454
 H       1.407657     -1.407657     -1.407657
 C       0.779454     -0.779454     -0.779454
 H      -1.407657      1.407657      1.407657
 C      -0.779454      0.779454      0.779454
 H       1.407657     -1.407657      1.407657
 C       0.779454     -0.779454      0.779454
 H       1.407657      1.407657     -1.407657
 C       0.779454      0.779454     -0.779454
 H       1.407657      1.407657      1.407657
 C       0.779454      0.779454      0.779454
end
geometry endgeom noautosym noautoz nocenter
 H      -1.407657     -1.407657     -1.407657
 C      -0.779454     -0.779454     -0.779454
 H      -1.407657     -1.407657      1.407657
 C      -0.779454     -0.779454      0.779454
 H      -1.407657      1.407657     -1.407657
 C      -0.779454      0.779454     -0.779454
 H       1.407657     -1.407657     -1.407657
 C       0.779454     -0.779454     -0.779454
 H      -1.407657      1.407657      1.407657
 C      -0.779454      0.779454      0.779454
 H       1.407657     -1.407657      1.407657
 C       0.779454     -0.779454      0.779454
 H       1.407657      1.407657     -1.407657
 C       0.779454      0.779454     -0.779454
 H       1.407657      1.407657      1.407657
 C       0.779454      0.779454      0.779454
end
basis
 H library def2-SVP
 C library def2-SVP
end
neb
 nbeads 9
 maxiter 10
 hasmiddle
end
task scf neb


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