#!/bin/bash

##########
#update the variables below as needed
##########

JOB=HMTHplus_B3LYP_TZP_VGint_gas_sym_IQA	#this is the name of your job
		#make sure there are no spaces in the name
CURDIR=`'pwd'`  #do not change this line
TIME='24:00:00' #run time (hh:mm:ss) - 2 hours
NODES=1		#total number of nodes
TASKS=128        #total number of mpi tasks requested
		#should be 128 tasks per node

#########
#Do not change this next section!
#########
cat > $JOB.sbatch << EOF_ALL
#!/bin/sh

#SBATCH -J $JOB  	         # job name
#SBATCH -o $CURDIR/$JOB.out
#SBATCH -e $CURDIR/$JOB.err
#SBATCH -N $NODES                # total number of nodes 
#SBATCH -n $TASKS                # total number of mpi tasks requested
#SBATCH -t $TIME                 # run time (hh:mm:ss) - 1.5 hours
#SBATCH --exclude=c004
#!/bin/sh

AMS_JOBNAME=$JOB $AMSBIN/ams << eor

########
#replace the lines below with your adf input file
#starting with the "Task"
########

Task SinglePoint
System
    Atoms
        N -1.405518265682355 -1.32092617076282e-18 0.5926778994959133 
        N 0.7027591328411776 -1.217214519543917 0.5926778994959133 
        N -9.934755284508544e-27 -1.063266471401606e-25 -1.388747491635785 
        N 0.7027591328411776 1.217214519543917 0.5926778994959133 
        C -0.6950235712521429 -1.203816135217437 1.07384958077319 
        C 0.7254888095954852 -1.256583480222548 -0.8361359438267941 
        C -1.45097762919097 7.555345754785863e-18 -0.8361359438267941 
        C -0.6950235712521429 1.203816135217437 1.07384958077319 
        C 1.390047132504286 -9.689350877515784e-19 1.07384958077319 
        C 0.7254888095954852 1.256583480222548 -0.8361359438267941 
        H -0.6960406720996265 -1.205577808071855 2.161641900260814 
        H -1.21122213193327 -2.097898268891096 0.7244420234456477 
        H 0.1972652483696842 -2.126542266733165 -1.22501061788847 
        H 1.743007004954321 -1.234107859610984 -1.22501061788847 
        H -1.940272253324005 -0.8924344171221814 -1.22501061788847 
        H -1.940272253324005 0.8924344171221814 -1.22501061788847 
        H -0.6960406720996265 1.205577808071855 2.161641900260814 
        H -1.21122213193327 2.097898268891096 0.7244420234456477 
        H 2.422444253866539 -1.099958671066376e-18 0.7244420234456477 
        H 1.392081344199253 -4.550427176872948e-19 2.161641900260814 
        H 1.743007004954321 1.234107859610984 -1.22501061788847 
        H 0.1972652483696842 2.126542266733165 -1.22501061788847 
        H -2.247716829923331e-25 4.629888398419307e-25 -2.410615151479715 
    End
    Charge 1.0
    BondOrders
         1 5 1.0
         1 7 1.0
         1 8 1.0
         2 5 1.0
         2 6 1.0
         2 9 1.0
         3 6 1.0
         3 7 1.0
         3 10 1.0
         3 23 1.0
         4 8 1.0
         4 9 1.0
         4 10 1.0
         5 11 1.0
         5 12 1.0
         6 13 1.0
         6 14 1.0
         7 15 1.0
         7 16 1.0
         8 17 1.0
         8 18 1.0
         9 19 1.0
         9 20 1.0
         10 21 1.0
         10 22 1.0
    End
End

Engine ADF
    Basis
        Type TZP
        Core None
    End
    Save TAPE10
    XC
        Hybrid B3LYP
    End
    Relativity
        Level None
    End
    Symmetry NOSYM
    NumericalQuality VeryGood
    NOSYMFIT
    IQA
        Enabled Yes
        Print Normal
        AtomsToDo 3 6 
    End
EndEngine
eor

########
#do not change the rest of the file!
########


mv $JOB.results/ams.log $JOB.logfile
rm slurm-*.out

EOF_ALL

sbatch < $JOB.sbatch
