#!/bin/bash

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

ATOMS
     1 C       0.432074   -0.917667   -4.424057      1       2       3
     2 C       0.734436    0.198815   -3.589798      4       5       6
     3 C       0.575110    0.072913   -2.165042      7       8       9
     4 C       0.115873   -1.172414   -1.611088     10      11      12
     5 C      -0.171779   -2.261185   -2.489662     13      14      15
     6 C      -0.012403   -2.118437   -3.867723     16      17      18
     7 C       0.861792    1.185938   -1.305675     19      20      21
     8 C       0.678870    1.065940    0.123448     22      23      24
     9 C       0.241015   -0.184278    0.631636     25      26      27
    10 C      -0.036192   -1.263194   -0.206167     28      29      30
    11 C       1.183197    1.437488   -4.118887     31      32      33
    12 C       1.464087    2.514374   -3.291899     34      35      36
    13 C       1.312380    2.426140   -1.884537     37      38      39
    14 C       1.570921    3.541448   -1.021935     40      41      42
    15 C       1.369987    3.426565    0.342653     43      44      45
    16 C       0.938408    2.226885    0.945201     46      47      48
    17 C       0.590195    2.240402    2.386399     49      50      51
    18 C       2.266036    0.842569    5.580450     52      53      54
    19 C       1.354360    1.496061    4.686921     55      56      57
    20 N       1.626799    1.614383    3.373866     58      59      60
    21 C       1.969447    0.726770    6.925635     61      62      63
    22 C       0.771668    1.249160    7.443330     64      65      66
    23 C      -0.134799    1.894624    6.583311     67      68      69
    24 C       0.135461    2.020271    5.234936     70      71      72
    25 C       2.888161    1.141666    2.826318     73      74      75
    26 H       0.542583    1.149256    8.504623     76      77      78
    27 H      -1.067167    2.298872    6.979818     79      80      81
    28 H      -0.581723    2.519455    4.590306     82      83      84
    29 H       3.190617    0.418492    5.194845     85      86      87
    30 H       2.670942    0.217374    7.587564     88      89      90
    31 H       2.947102    0.048432    2.905803     91      92      93
    32 H       2.904122    1.419512    1.769052     94      95      96
    33 H       3.734575    1.595041    3.357020     97      98      99
    34 H      -0.332532    1.685663    2.604432    100     101     102
    35 H       0.476041    3.269744    2.751521    103     104     105
    36 H       1.526013    4.311464    0.970881    106     107     108
    37 H       1.890589    4.485887   -1.466389    109     110     111
    38 H       1.801303    3.459814   -3.724976    112     113     114
    39 H       1.299178    1.528259   -5.202584    115     116     117
    40 H       0.550281   -0.816289   -5.505409    118     119     120
    41 H      -0.241305   -2.960390   -4.527546    121     122     123
    42 H      -0.524162   -3.205546   -2.069009    124     125     126
    43 H      -0.387922   -2.209801    0.213031    127     128     129
    44 H       0.088721   -0.317088    1.706597    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
