#!/bin/bash

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

    Atoms
    1 C       0.476244000000      -1.145417000000      -3.991245000000     R=1.700
    2 C       0.768663000000       0.059035000000      -3.307250000000     R=1.700
    3 C       0.577586000000       0.121083000000      -1.898591000000     R=1.700
    4 C       0.097629000000      -1.027888000000      -1.195857000000     R=1.700
    5 C      -0.179258000000      -2.208373000000      -1.929124000000     R=1.700
    6 C       0.012119000000      -2.249003000000      -3.298362000000     R=1.700
    7 C       0.867173000000       1.323049000000      -1.191118000000     R=1.700
    8 C       0.672103000000       1.381921000000       0.223953000000     R=1.700
    9 C       0.201284000000       0.232978000000       0.881350000000     R=1.700
    10 C      -0.074567000000      -0.939782000000       0.196430000000     R=1.700
    11 C       1.246380000000       1.210070000000      -3.975599000000     R=1.700
    12 C       1.522437000000       2.365236000000      -3.291089000000     R=1.700
    13 C       1.345158000000       2.459310000000      -1.896304000000     R=1.700
    14 C       1.628000000000       3.653342000000      -1.172231000000     R=1.700
    15 C       1.439741000000       3.699926000000       0.187767000000     R=1.700
    16 C       0.979509000000       2.600906000000       0.908724000000     R=1.700
    17 C       0.750365000000       2.700162000000       2.377112000000     R=1.700
    18 C       2.104271000000       0.472421000000       5.100575000000     R=1.700
    19 C       1.336363000000       1.452986000000       4.435563000000     R=1.700
    20 N       1.688625000000       1.895042000000       3.187295000000     R=1.608
    21 C       1.710994000000      -0.001030000000       6.329891000000     R=1.700
    22 C       0.560903000000       0.484288000000       6.944001000000     R=1.700
    23 C      -0.196022000000       1.458405000000       6.306865000000     R=1.700
    24 C       0.174857000000       1.940292000000       5.070480000000     R=1.700
    25 C       3.045239000000       1.841438000000       2.695837000000     R=1.700
    26 H       0.263688000000       0.111328000000       7.912587000000     R=1.350
    27 H      -1.077794000000       1.857398000000       6.785052000000     R=1.350
    28 H      -0.402295000000       2.728734000000       4.619700000000     R=1.350
    29 H       2.979882000000       0.055389000000       4.633757000000     R=1.350
    30 H       2.302032000000      -0.763359000000       6.814660000000     R=1.350
    31 H       3.688410000000       1.301425000000       3.372857000000     R=1.350
    32 H       3.054919000000       1.382355000000       1.708188000000     R=1.350
    33 H       3.424764000000       2.858737000000       2.588537000000     R=1.350
    34 H      -0.252052000000       2.366960000000       2.642022000000     R=1.350
    35 H       0.855000000000       3.742396000000       2.690752000000     R=1.350
    36 H       1.659464000000       4.615699000000       0.723246000000     R=1.350
    37 H       1.996118000000       4.519644000000      -1.704297000000     R=1.350
    38 H       1.886525000000       3.233417000000      -3.825917000000     R=1.350
    39 H       1.392930000000       1.166392000000      -5.046911000000     R=1.350
    40 H       0.617404000000      -1.190034000000      -5.062427000000     R=1.350
    41 H      -0.206422000000      -3.161639000000      -3.837746000000     R=1.350
    42 H      -0.543033000000      -3.079734000000      -1.401741000000     R=1.350
    43 H      -0.432782000000      -1.805344000000       0.737434000000     R=1.350
    44 H       0.035426000000       0.255836000000       1.948227000000     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
