#!/bin/bash

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

   Atoms
    1 C       0.386322000000      -1.105225000000      -4.107695000000     R=1.700
    2 C       0.718505000000       0.093047000000      -3.389547000000     R=1.700
    3 C       0.554878000000       0.116585000000      -1.977018000000     R=1.700
    4 C       0.066073000000      -1.035179000000      -1.303313000000     R=1.700
    5 C      -0.251167000000      -2.206865000000      -2.068396000000     R=1.700
    6 C      -0.085449000000      -2.216605000000      -3.439626000000     R=1.700
    7 C       0.875596000000       1.286836000000      -1.242666000000     R=1.700
    8 C       0.711548000000       1.310162000000       0.172019000000     R=1.700
    9 C       0.232289000000       0.166392000000       0.804516000000     R=1.700
    10 C      -0.086893000000      -0.987540000000       0.078739000000     R=1.700
    11 C       1.194752000000       1.231665000000      -4.034130000000     R=1.700
    12 C       1.506368000000       2.387858000000      -3.312039000000     R=1.700
    13 C       1.353270000000       2.435049000000      -1.930007000000     R=1.700
    14 C       1.657676000000       3.615487000000      -1.170485000000     R=1.700
    15 C       1.490423000000       3.628876000000       0.196246000000     R=1.700
    16 C       1.031571000000       2.526211000000       0.897459000000     R=1.700
    17 C       0.813498000000       2.616601000000       2.378098000000     R=1.700
    18 C       2.205634000000       0.738047000000       5.309863000000     R=1.700
    19 C       1.312387000000       1.425987000000       4.467650000000     R=1.700
    20 N       1.675050000000       1.740479000000       3.170376000000     R=1.608
    21 C       1.842695000000       0.373147000000       6.594180000000     R=1.700
    22 C       0.589772000000       0.682709000000       7.102066000000     R=1.700
    23 C      -0.292916000000       1.378914000000       6.291287000000     R=1.700
    24 C       0.054237000000       1.753568000000       5.004032000000     R=1.700
    25 C       3.085432000000       1.718323000000       2.829752000000     R=1.700
    26 H       0.312338000000       0.397281000000       8.106368000000     R=1.350
    27 H      -1.271916000000       1.648610000000       6.663928000000     R=1.350
    28 H      -0.664861000000       2.311569000000       4.428083000000     R=1.350
    29 H       3.190041000000       0.476773000000       4.957837000000     R=1.350
    30 H       2.557829000000      -0.160650000000       7.205519000000     R=1.350
    31 H       3.485406000000       0.706334000000       2.866397000000     R=1.350
    32 H       3.208356000000       2.083091000000       1.816294000000     R=1.350
    33 H       3.680071000000       2.348200000000       3.498368000000     R=1.350
    34 H      -0.217514000000       2.334009000000       2.580556000000     R=1.350
    35 H       0.924150000000       3.661505000000       2.687850000000     R=1.350
    36 H       1.722249000000       4.531706000000       0.745410000000     R=1.350
    37 H       2.018292000000       4.490259000000      -1.688071000000     R=1.350
    38 H       1.870691000000       3.263054000000      -3.831129000000     R=1.350
    39 H       1.321169000000       1.217188000000      -5.107271000000     R=1.350
    40 H       0.513277000000      -1.119490000000      -5.178747000000     R=1.350
    41 H      -0.330107000000      -3.109145000000      -3.998383000000     R=1.350
    42 H      -0.621440000000      -3.078942000000      -1.552845000000     R=1.350
    43 H      -0.456523000000      -1.859663000000       0.598904000000     R=1.350
    44 H       0.114918000000       0.159779000000       1.876627000000     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
