#!/bin/bash

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

    Atoms
    1 C       0.409025000000      -1.096314000000      -4.050309000000     R=1.700
    2 C       0.725439000000       0.079508000000      -3.368948000000     R=1.700
    3 C       0.567770000000       0.140376000000      -1.938016000000     R=1.700
    4 C       0.077159000000      -1.029312000000      -1.260589000000     R=1.700
    5 C      -0.224300000000      -2.179718000000      -1.991504000000     R=1.700
    6 C      -0.064946000000      -2.234694000000      -3.383069000000     R=1.700
    7 C       0.873612000000       1.292850000000      -1.236029000000     R=1.700
    8 C       0.712136000000       1.355786000000       0.196318000000     R=1.700
    9 C       0.217471000000       0.186005000000       0.844181000000     R=1.700
    10 C      -0.084268000000      -0.948959000000       0.148452000000     R=1.700
    11 C       1.203121000000       1.244415000000      -4.032074000000     R=1.700
    12 C       1.501956000000       2.382694000000      -3.343518000000     R=1.700
    13 C       1.351649000000       2.460329000000      -1.929821000000     R=1.700
    14 C       1.641571000000       3.614798000000      -1.207104000000     R=1.700
    15 C       1.484231000000       3.673610000000       0.184088000000     R=1.700
    16 C       1.024048000000       2.544230000000       0.883904000000     R=1.700
    17 C       0.827956000000       2.654005000000       2.375220000000     R=1.700
    18 C       2.194240000000       0.706755000000       5.269775000000     R=1.700
    19 C       1.304878000000       1.416458000000       4.441837000000     R=1.700
    20 N       1.670163000000       1.755003000000       3.151918000000     R=1.608
    21 C       1.829015000000       0.319202000000       6.546816000000     R=1.700
    22 C       0.577465000000       0.624771000000       7.060195000000     R=1.700
    23 C      -0.302108000000       1.339932000000       6.262390000000     R=1.700
    24 C       0.047599000000       1.738451000000       4.983222000000     R=1.700
    25 C       3.076730000000       1.699841000000       2.798253000000     R=1.700
    26 H       0.298608000000       0.321361000000       8.058690000000     R=1.350
    27 H      -1.280407000000       1.606003000000       6.639121000000     R=1.350
    28 H      -0.668877000000       2.310198000000       4.417472000000     R=1.350
    29 H       3.177512000000       0.447487000000       4.913451000000     R=1.350
    30 H       2.541479000000      -0.229636000000       7.147649000000     R=1.350
    31 H       3.445679000000       0.675331000000       2.808456000000     R=1.350
    32 H       3.205670000000       2.084354000000       1.793044000000     R=1.350
    33 H       3.693629000000       2.295608000000       3.477335000000     R=1.350
    34 H      -0.211608000000       2.412788000000       2.581367000000     R=1.350
    35 H       0.977423000000       3.696329000000       2.675278000000     R=1.350
    36 H       1.718631000000       4.579348000000       0.720984000000     R=1.350
    37 H       1.998896000000       4.483104000000      -1.743975000000     R=1.350
    38 H       1.860575000000       3.253670000000      -3.873966000000     R=1.350
    39 H       1.327377000000       1.216808000000      -5.105633000000     R=1.350
    40 H       0.537318000000      -1.116077000000      -5.124189000000     R=1.350
    41 H      -0.303446000000      -3.133101000000      -3.929358000000     R=1.350
    42 H      -0.591492000000      -3.045422000000      -1.456714000000     R=1.350
    43 H      -0.456710000000      -1.814874000000       0.678007000000     R=1.350
    44 H       0.086111000000       0.192694000000       1.914448000000     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
