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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