#!/bin/bash

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

   Atoms
    1 C       0.412785000000      -1.087962000000      -4.053945000000     R=1.700
    2 C       0.730043000000       0.079942000000      -3.362723000000     R=1.700
    3 C       0.550950000000       0.121136000000      -1.957324000000     R=1.700
    4 C       0.052201000000      -1.017954000000      -1.280909000000     R=1.700
    5 C      -0.253265000000      -2.166446000000      -2.010884000000     R=1.700
    6 C      -0.073699000000      -2.198124000000      -3.382923000000     R=1.700
    7 C       0.868879000000       1.302112000000      -1.229309000000     R=1.700
    8 C       0.691676000000       1.343885000000       0.177509000000     R=1.700
    9 C       0.181033000000       0.171254000000       0.830030000000     R=1.700
    10 C      -0.122886000000      -0.946147000000       0.137872000000     R=1.700
    11 C       1.232853000000       1.245761000000      -4.029344000000     R=1.700
    12 C       1.530217000000       2.366948000000      -3.343430000000     R=1.700
    13 C       1.359020000000       2.437870000000      -1.921333000000     R=1.700
    14 C       1.655639000000       3.588050000000      -1.197727000000     R=1.700
    15 C       1.480781000000       3.619569000000       0.174331000000     R=1.700
    16 C       1.008883000000       2.520017000000       0.877048000000     R=1.700
    17 C       0.806629000000       2.629799000000       2.368064000000     R=1.700
    18 C       2.212898000000       0.728304000000       5.278442000000     R=1.700
    19 C       1.313319000000       1.420115000000       4.445586000000     R=1.700
    20 N       1.673818000000       1.757948000000       3.153531000000     R=1.608
    21 C       1.853080000000       0.340142000000       6.556624000000     R=1.700
    22 C       0.596823000000       0.628765000000       7.068634000000     R=1.700
    23 C      -0.292565000000       1.327500000000       6.267533000000     R=1.700
    24 C       0.051502000000       1.725813000000       4.986548000000     R=1.700
    25 C       3.084134000000       1.744128000000       2.811536000000     R=1.700
    26 H       0.322063000000       0.325015000000       8.068250000000     R=1.350
    27 H      -1.274146000000       1.582124000000       6.643874000000     R=1.350
    28 H      -0.672642000000       2.287159000000       4.420336000000     R=1.350
    29 H       3.200386000000       0.482877000000       4.924109000000     R=1.350
    30 H       2.573478000000      -0.195116000000       7.160476000000     R=1.350
    31 H       3.489668000000       0.734263000000       2.848185000000     R=1.350
    32 H       3.209203000000       2.108093000000       1.798497000000     R=1.350
    33 H       3.675005000000       2.376412000000       3.481349000000     R=1.350
    34 H      -0.224139000000       2.363579000000       2.583427000000     R=1.350
    35 H       0.929225000000       3.677779000000       2.663438000000     R=1.350
    36 H       1.720230000000       4.523808000000       0.717595000000     R=1.350
    37 H       2.027608000000       4.461097000000      -1.716253000000     R=1.350
    38 H       1.906708000000       3.241518000000      -3.856635000000     R=1.350
    39 H       1.367116000000       1.205497000000      -5.101885000000     R=1.350
    40 H       0.550196000000      -1.119264000000      -5.126267000000     R=1.350
    41 H      -0.315084000000      -3.095261000000      -3.935264000000     R=1.350
    42 H      -0.634066000000      -3.035538000000      -1.491915000000     R=1.350
    43 H      -0.507420000000      -1.817081000000       0.651448000000     R=1.350
    44 H       0.049841000000       0.186608000000       1.900855000000     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
