#!/bin/bash
#SBATCH -t 20:00:00
#SBATCH -N 1
#SBATCH -n 16

$ADFBIN/adf <<eor

atoms
    17 C      -1.193370264493      -0.221696469273       4.756636755361    
    18 C      -0.501044370201       0.925409316492       4.244034655913    
    19 N      -0.055775839429       0.962840598264       2.975006793867    
    20 C      -1.647308264590      -0.242284872900       6.061822711347    
    21 C      -1.436429950405       0.857136313349       6.912115485533    
    22 C      -0.759380159074       1.991145056296       6.428236863377    
    23 C      -0.299667487508       2.039590685012       5.127288616651    
    24 C      -0.191934886117      -0.189715645177       2.098998717586    
    25 H      -1.802156332553       0.834887538206       7.939007274090    
    26 H      -0.596738483384       2.848079482922       7.083258804834    
    27 H       0.217286719819       2.927257125194       4.775234134361    
    28 H      -1.381074813794      -1.074307490370       4.107826136710    
    29 H      -2.181560220726      -1.119005887048       6.430003741163    
    30 H      -1.251458335989      -0.364936414119       1.870779719029    
    31 H       0.330319119463       0.049837639692       1.168905395729    
    32 H       0.237058976125      -1.084746007918       2.565652642815    
    43 H       0.379742161472       1.804459731312       2.625434203723    
end

Relativistic SCALAR ZORA

XC
 XCFun
 RangeSep CAM-B3LYP
end

SCF
end

occupations SMEARQ=0.0

BASIS
 type TZP
 core None
end

CHARGE 0



ZlmFit
 Quality good
End

endinput
eor


mv TAPE21 PyrDMA-camb3lyp-dzpd-f2.t21

