#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
     1 C       0.430819   -0.923614   -4.417616      1       2       3
     2 C       0.732485    0.195571   -3.586207      4       5       6
     3 C       0.576692    0.072556   -2.160947      7       8       9
     4 C       0.121292   -1.172568   -1.603106     10      11      12
     5 C      -0.165934   -2.264238   -2.478951     13      14      15
     6 C      -0.009688   -2.124178   -3.857558     16      17      18
     7 C       0.862968    1.188163   -1.304679     19      20      21
     8 C       0.684132    1.070662    0.125350     22      23      24
     9 C       0.249604   -0.179199    0.637402     25      26      27
    10 C      -0.027613   -1.260479   -0.198009     28      29      30
    11 C       1.177125    1.434028   -4.119038     31      32      33
    12 C       1.457470    2.513682   -3.295629     34      35      36
    13 C       1.308888    2.428612   -1.887295     37      38      39
    14 C       1.565899    3.546373   -1.028391     40      41      42
    15 C       1.368543    3.433077    0.337646     43      44      45
    16 C       0.943936    2.233573    0.943116     46      47      48
    17 C       0.597030    2.250121    2.387543     49      50      51
    18 C       2.258285    0.829636    5.573529     52      53      54
    19 C       1.353316    1.497094    4.682769     55      56      57
    20 N       1.629696    1.623691    3.372197     58      59      60
    21 C       1.957286    0.705158    6.916630     61      62      63
    22 C       0.762194    1.232843    7.435778     64      65      66
    23 C      -0.137984    1.891081    6.578590     67      68      69
    24 C       0.136110    2.025077    5.232052     70      71      72
    25 C       2.892950    1.156202    2.824353     73      74      75
    26 H       0.529860    1.126042    8.495672     76      77      78
    27 H      -1.068316    2.298803    6.976288     79      80      81
    28 H      -0.575721    2.534277    4.589340     82      83      84
    29 H       3.179345    0.399691    5.186111     85      86      87
    30 H       2.652740    0.184379    7.576049     88      89      90
    31 H       2.940626    0.060415    2.872579     91      92      93
    32 H       2.920552    1.460826    1.774784     94      95      96
    33 H       3.737892    1.586071    3.375821     97      98      99
    34 H      -0.329183    1.701606    2.605089    100     101     102
    35 H       0.486564    3.281280    2.749222    103     104     105
    36 H       1.523562    4.319826    0.963581    106     107     108
    37 H       1.881733    4.490791   -1.475498    109     110     111
    38 H       1.791178    3.458812   -3.732017    112     113     114
    39 H       1.290333    1.522417   -5.203266    115     116     117
    40 H       0.546335   -0.824321   -5.499444    118     119     120
    41 H      -0.238168   -2.968045   -4.515108    121     122     123
    42 H      -0.515421   -3.208420   -2.055505    124     125     126
    43 H      -0.376741   -2.206941    0.223767    127     128     129
    44 H       0.099639   -0.310276    1.712894    130     131     132
END

BASIS
type TZP
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

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
