#!/bin/tcsh
#
#  This script runs NWChem on mnemosyne
#
module load mpich
module load nwchem/6.5
#
setenv NWCHEM_PROCS 8
setenv NWCHEM_MEMORY "1200 mb"
setenv NWCHEM_SCRATCH /home/mark/nwchem/scratch
#
set procid=`echo $$`
setenv JOBNAME `ps -p $procid | grep $procid | awk '{print $4}'`
setenv NWCHEM_ROOT `echo $JOBNAME | awk -F_ '{print $1}'`
setenv NWCHEM_SUFFIX `echo $JOBNAME | awk -F_ '{print $2}'`
mkdir $NWCHEM_SCRATCH/$procid
#
# Build the input file
#
cat << finis > $JOBNAME.nw
title "ethane rotationn"

start  $NWCHEM_ROOT
permanent_dir $cwd
scratch_dir $NWCHEM_SCRATCH/$procid
memory $NWCHEM_MEMORY
print low
ecce_print $JOBNAME.ecce

charge 0

basis 
  * library "6-31++G**"
end

dft
  xc b3lyp
  iterations 1000
  direct
  noio
end

geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    89.99955
      H5    C2    1.09462   C1   111.82259   X1  -149.99788
      H6    C2    1.09462   C1   111.82273   X1   -30.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    79.99955
      H5    C2    1.09462   C1   111.82259   X1  -159.99788
      H6    C2    1.09462   C1   111.82273   X1   -40.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    69.99955
      H5    C2    1.09462   C1   111.82259   X1  -169.99788
      H6    C2    1.09462   C1   111.82273   X1   -50.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    59.99955
      H5    C2    1.09462   C1   111.82259   X1  -179.99788
      H6    C2    1.09462   C1   111.82273   X1  -60.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    49.99955
      H5    C2    1.09462   C1   111.82259   X1   170.00212
      H6    C2    1.09462   C1   111.82273   X1  -70.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    39.99955
      H5    C2    1.09462   C1   111.82259   X1   160.00212
      H6    C2    1.09462   C1   111.82273   X1  -80.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    29.99955
      H5    C2    1.09462   C1   111.82259   X1   150.00212
      H6    C2    1.09462   C1   111.82273   X1  -90.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    19.99955
      H5    C2    1.09462   C1   111.82259   X1   140.00212
      H6    C2    1.09462   C1   111.82273   X1  -100.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1     9.99955
      H5    C2    1.09462   C1   111.82259   X1   130.00212
      H6    C2    1.09462   C1   111.82273   X1  -110.00166
   end
end

task dft energy

geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1    -0.00045
      H5    C2    1.09462   C1   111.82259   X1   120.00212
      H6    C2    1.09462   C1   111.82273   X1  -120.00166
   end
end

task dft energy

geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -10.00045
      H5    C2    1.09462   C1   111.82259   X1   110.00212
      H6    C2    1.09462   C1   111.82273   X1  -130.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -20.00045
      H5    C2    1.09462   C1   111.82259   X1   100.00212
      H6    C2    1.09462   C1   111.82273   X1  -140.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -30.00045
      H5    C2    1.09462   C1   111.82259   X1    90.00212
      H6    C2    1.09462   C1   111.82273   X1  -150.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -40.00045
      H5    C2    1.09462   C1   111.82259   X1    80.00212
      H6    C2    1.09462   C1   111.82273   X1  -160.00166
   end
end

task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -50.00045
      H5    C2    1.09462   C1   111.82259   X1    70.00212
      H6    C2    1.09462   C1   111.82273   X1  -170.00166
   end
end
task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -60.00045
      H5    C2    1.09462   C1   111.82259   X1    60.00212
      H6    C2    1.09462   C1   111.82273   X1  -180.00166
   end
end
task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -70.00045
      H5    C2    1.09462   C1   111.82259   X1    50.00212
      H6    C2    1.09462   C1   111.82273   X1  -190.00166
   end
end
task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -80.00045
      H5    C2    1.09462   C1   111.82259   X1    40.00212
      H6    C2    1.09462   C1   111.82273   X1  -200.00166
   end
end
task dft energy
geometry autosym units angstrom
   zmatrix
      C1
      C2    C1    1.54579
      X1    C1    1.0   C2    90.
      X2    C2    1.0   C1    90.   X1     0.
      H1    C1    1.09462   C2   111.81862   X2    -0.00045
      H2    C1    1.09462   C2   111.82261   X2   120.00211
      H3    C1    1.09462   C2   111.82275   X2  -120.00165
      H4    C2    1.09462   C1   111.81859   X1   -90.00045
      H5    C2    1.09462   C1   111.82259   X1    30.00212
      H6    C2    1.09462   C1   111.82273   X1  -210.00166
   end
end
task dft energy
finis
#
#   Run the job
#
mpirun -np $NWCHEM_PROCS nwchem $JOBNAME.nw >& $JOBNAME.nwo
#
#   Clean up scratch directory
rm -rf $NWCHEM_SCRATCH/$procid
