#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 1
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
     1 C       0.000000   -0.000002   -0.518724  
     2 C      -1.318786    0.000008    0.156474    
     3 C       1.318804    0.000006    0.156439    
     4 O      -0.000018   -0.000013   -1.867040   
     5 H       1.450854    0.888614    0.806882     
     6 H       2.136529    0.000020   -0.575515     
     7 H       1.450875   -0.888610    0.806868   
     8 H      -1.450820   -0.888586    0.806939   
     9 H      -1.450836    0.888638    0.806889     
    10 H      -2.136531   -0.000019   -0.575457    
END

BASIS
type TZP
core None
createoutput acetone-SOC
END

XC
GGA RPBE
END

RELATIVISTIC Scalar ZORA

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
