#!/bin/bash

#SBATCH -t 120:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

    Atoms
    1 C       0.458046000000      -1.446635000000      -3.424493000000     R=1.700
    2 C       0.832867000000      -0.189123000000      -2.883243000000     R=1.700
    3 C       0.510283000000       0.109213000000      -1.529744000000     R=1.700
    4 C      -0.188279000000      -0.852901000000      -0.743012000000     R=1.700
    5 C      -0.541310000000      -2.094653000000      -1.332712000000     R=1.700
    6 C      -0.215528000000      -2.370130000000      -2.648360000000     R=1.700
    7 C       0.880921000000       1.360694000000      -0.964796000000     R=1.700
    8 C       0.558822000000       1.657752000000       0.397322000000     R=1.700
    9 C      -0.137609000000       0.690747000000       1.134942000000     R=1.700
    10 C      -0.498979000000      -0.529708000000       0.585423000000     R=1.700
    11 C       1.516557000000       0.777357000000      -3.643939000000     R=1.700
    12 C       1.869328000000       1.991637000000      -3.098779000000     R=1.700
    13 C       1.566945000000       2.311537000000      -1.766665000000     R=1.700
    14 C       1.922725000000       3.569956000000      -1.194193000000     R=1.700
    15 C       1.622237000000       3.844443000000       0.115078000000     R=1.700
    16 C       0.946910000000       2.939584000000       0.933560000000     R=1.700
    17 C       0.747677000000       3.272211000000       2.376564000000     R=1.700
    18 C       2.239483000000       0.496242000000       4.414546000000     R=1.700
    19 C       1.331925000000       1.515199000000       4.061701000000     R=1.700
    20 N       1.705351000000       2.506073000000       3.191065000000     R=1.608
    21 C       1.879676000000      -0.483836000000       5.315563000000     R=1.700
    22 C       0.616277000000      -0.489527000000       5.892625000000     R=1.700
    23 C      -0.287103000000       0.512501000000       5.556059000000     R=1.700
    24 C       0.053488000000       1.499928000000       4.658076000000     R=1.700
    25 C       3.110393000000       2.707891000000       2.886841000000     R=1.700
    26 H       0.339695000000      -1.260020000000       6.596773000000     R=1.350
    27 H      -1.267682000000       0.529443000000       6.009011000000     R=1.350
    28 H      -0.658491000000       2.279584000000       4.443142000000     R=1.350
    29 H       3.220261000000       0.470119000000       3.968862000000     R=1.350
    30 H       2.591911000000      -1.256711000000       5.565388000000     R=1.350
    31 H       3.500898000000       1.963097000000       2.191826000000     R=1.350
    32 H       3.227739000000       3.687086000000       2.435584000000     R=1.350
    33 H       3.689548000000       2.669569000000       3.805146000000     R=1.350
    34 H      -0.257707000000       3.052678000000       2.715815000000     R=1.350
    35 H       0.930163000000       4.332092000000       2.546774000000     R=1.350
    36 H       1.906984000000       4.802060000000       0.532505000000     R=1.350
    37 H       2.421085000000       4.305600000000      -1.809638000000     R=1.350
    38 H       2.390941000000       2.722028000000      -3.703148000000     R=1.350
    39 H       1.762540000000       0.554425000000      -4.673478000000     R=1.350
    40 H       0.708595000000      -1.670754000000      -4.451821000000     R=1.350
    41 H      -0.493636000000      -3.323934000000      -3.076398000000     R=1.350
    42 H      -1.070171000000      -2.825102000000      -0.736308000000     R=1.350
    43 H      -1.031787000000      -1.251055000000       1.190165000000     R=1.350
    44 H      -0.414012000000       0.889337000000       2.157424000000     R=1.350
    End


BASIS
type TZ2P
core None
END

SOLVATION
Surf Delley
Solv name=Acetonitrile cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.34 ALPHA=0.19 BETA=0.46
END

RELATIVISTIC Scalar ZORA

TDA Yes

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
