#!/bin/bash

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

ATOMS
     1 C       0.418933   -1.297794   -3.848510      1       2       3
     2 C       0.743111   -0.038602   -3.227822      4       5       6
     3 C       0.573592    0.101121   -1.809289      7       8       9
     4 C       0.083423   -1.004447   -1.040024     10      11      12
     5 C      -0.225800   -2.240027   -1.711117     13      14      15
     6 C      -0.054915   -2.363908   -3.088750     16      17      18
     7 C       0.887422    1.336666   -1.167175     19      20      21
     8 C       0.718159    1.475626    0.253839     22      23      24
     9 C       0.235822    0.373458    0.978146     25      26      27
    10 C      -0.077995   -0.841016    0.344573     28      29      30
    11 C       1.219311    1.056171   -3.966903     31      32      33
    12 C       1.523423    2.274556   -3.337389     34      35      36
    13 C       1.365667    2.436142   -1.953523     37      38      39
    14 C       1.662096    3.683034   -1.291421     40      41      42
    15 C       1.497706    3.810056    0.080095     43      44      45
    16 C       1.035992    2.756501    0.878933     46      47      48
    17 C       0.854160    2.969869    2.356246     49      50      51
    18 C       2.105740    0.446960    4.888230     52      53      54
    19 C       1.314218    1.471635    4.305982     55      56      57
    20 N       1.758373    2.153989    3.185157     58      59      60
    21 C       1.678479   -0.225450    6.032117     61      62      63
    22 C       0.455254    0.081369    6.636000     64      65      66
    23 C      -0.335751    1.088657    6.070590     67      68      69
    24 C       0.076880    1.776728    4.932117     70      71      72
    25 C       3.127908    1.978111    2.727749     73      74      75
    26 H       0.124565   -0.451136    7.528996     76      77      78
    27 H      -1.290437    1.355180    6.529635     79      80      81
    28 H      -0.556448    2.575797    4.548011     82      83      84
    29 H       3.055304    0.166438    4.434540     85      86      87
    30 H       2.313084   -1.010072    6.450405     88      89      90
    31 H       3.295888    0.997391    2.248191     91      92      93
    32 H       3.355059    2.753365    1.987509     94      95      96
    33 H       3.826543    2.079680    3.571014     97      98      99
    34 H      -0.177214    2.709979    2.634037    100     101     102
    35 H       0.989208    4.041826    2.586880    103     104     105
    36 H       1.727037    4.766353    0.558924    106     107     108
    37 H       2.011685    4.527277   -1.888916    109     110     111
    38 H       1.887638    3.115996   -3.931526    112     113     114
    39 H       1.349796    0.954394   -5.046706    115     116     117
    40 H       0.553107   -1.400112   -4.927239    118     119     120
    41 H      -0.294912   -3.310364   -3.578563    121     122     123
    42 H      -0.597424   -3.079323   -1.119816    124     125     126
    43 H      -0.451435   -1.677325    0.939893    127     128     129
    44 H       0.103670    0.446703    2.058022    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
