#! /bin/sh

AMS_JOBNAME=restart1 $AMSBIN/ams << eor

LoadSystem
	File singlepoint.results/ams.rkf
End

Task SinglePoint

Properties
BondOrders Yes
End

EngineRestart singlepoint.results/NpBn.rkf
Engine ADF
  SCF
   Iterations 500
   ADIIS
   THRESH1 0.001
   THRESH2 0.00001
   end
  end
  AtomicChargesTypeForAMS CM5
  basis
   type TZP
   core none
  CreateOutput Yes
  end
  Unrestricted yes
  SpinPolarization 3
  relativity
    level scalar
    formalism ZORA
  end
  xc
   GGA PBE
  end
  BondOrders
   PrintAll Yes
   PrintTolerance 0.01
  End
  QTAIM
   AnalysisLevel Full
  End
  aomat2file Yes
  beckegrid
    quality good
  end
  fullfock yes
  save TAPE15 TAPE10
  symmetry nosym
EndEngine
eor
eor