#!/bin/bash

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

ATOMS
     1 C       0.413061   -1.105227   -4.119294      1       2       3
     2 C       0.726992    0.072713   -3.416240      4       5       6
     3 C       0.556817    0.101658   -1.994896      7       8       9
     4 C       0.069622   -1.059904   -1.317286     10      11      12
     5 C      -0.231931   -2.215321   -2.063346     13      14      15
     6 C      -0.060982   -2.234076   -3.448005     16      17      18
     7 C       0.869085    1.283144   -1.257814     19      20      21
     8 C       0.699968    1.311622    0.165272     22      23      24
     9 C       0.207159    0.127860    0.814166     25      26      27
    10 C      -0.095041   -1.001652    0.105146     28      29      30
    11 C       1.213057    1.250000   -4.077965     31      32      33
    12 C       1.508635    2.383913   -3.375909     34      35      36
    13 C       1.347343    2.441466   -1.950780     37      38      39
    14 C       1.640108    3.599299   -1.210731     40      41      42
    15 C       1.472717    3.617629    0.173035     43      44      45
    16 C       1.012452    2.498539    0.877771     46      47      48
    17 C       0.806249    2.601269    2.374007     49      50      51
    18 C       2.222289    0.724867    5.328054     52      53      54
    19 C       1.315246    1.410036    4.478535     55      56      57
    20 N       1.672559    1.720251    3.166382     58      59      60
    21 C       1.857505    0.351044    6.620798     61      62      63
    22 C       0.591382    0.652080    7.132119     64      65      66
    23 C      -0.302954    1.350655    6.316471     67      68      69
    24 C       0.044996    1.733551    5.020338     70      71      72
    25 C       3.085098    1.683146    2.808538     73      74      75
    26 H       0.313501    0.361317    8.146409     76      77      78
    27 H      -1.292463    1.618462    6.694405     79      80      81
    28 H      -0.683148    2.298194    4.440375     82      83      84
    29 H       3.220205    0.472179    4.973497     85      86      87
    30 H       2.584414   -0.181378    7.238800     88      89      90
    31 H       3.484351    0.661453    2.883357     91      92      93
    32 H       3.196014    2.003646    1.767677     94      95      96
    33 H       3.697378    2.344690    3.449212     97      98      99
    34 H      -0.235621    2.326869    2.590603    100     101     102
    35 H       0.924588    3.660321    2.677839    103     104     105
    36 H       1.705439    4.529616    0.728827    106     107     108
    37 H       2.002621    4.489170   -1.730611    109     110     111
    38 H       1.875310    3.274478   -3.892207    112     113     114
    39 H       1.340741    1.221753   -5.162883    115     116     117
    40 H       0.543727   -1.126204   -5.203870    118     119     120
    41 H      -0.299861   -3.138395   -4.011376    121     122     123
    42 H      -0.603802   -3.101102   -1.542934    124     125     126
    43 H      -0.469308   -1.888863    0.621875    127     128     129
    44 H       0.088519    0.131720    1.897971    130     131     132
END

BASIS
type TZP
core None

END

SOLVATION
Surf Delley
Solv name=Hexane 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
