#!/bin/bash

#SBATCH -t 80:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
      1.C           0.0000    0.0000   -0.5918 
      2.C          -1.2975    0.0000    0.1566 
      3.C           1.2975   -0.0000    0.1566 
      4.O           0.0000   -0.0000   -1.8134 
      5.H           1.3592    0.9049    0.7966 
      6.H           2.1572    0.0000   -0.5472 
      7.H           1.3592   -0.9049    0.7966 
      8.H          -1.3592   -0.9049    0.7966 
      9.H          -1.3592    0.9049    0.7966 
     10.H          -2.1572   -0.0000   -0.5472 
END


NUMERICALQUALITY Good

SYMMETRY NOSYM

Unrestricted

CHARGE {0 {0}}

noncollinear

HartreeFock

BASIS
Type TZ2P
Core Small
END

NoPrint LogFile

XC
  GGA PBE
END

RELATIVISTIC Scalar ZORA

GEOMETRY
    optim Delocalized
    iterations 10000
END


SCF
  converge 1.0e-8 1.0e-6
  diis ok=0.01
  iterations 10000
END


end input
eor


