#!/bin/bash

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

Atoms
   1.C         0.431282   -1.109583   -4.130640
   2.C         0.732032    0.078620   -3.411858
   3.C         0.560169    0.088860   -1.993779
   4.C         0.093197   -1.082528   -1.322698
   5.C        -0.192954   -2.244236   -2.089332
   6.C        -0.020190   -2.234895   -3.462748
   7.C         0.854761    1.268308   -1.248380
   8.C         0.682899    1.278554    0.169700
   9.C         0.220383    0.104124    0.796643
  10.C        -0.063969   -1.034382    0.077012
  11.C         1.194546    1.253042   -4.038807
  12.C         1.478899    2.391548   -3.319177
  13.C         1.321732    2.439692   -1.919468
  14.C         1.607886    3.601403   -1.152845
  15.C         1.435124    3.592069    0.220568
  16.C         0.983652    2.466762    0.888476
  17.H        -0.243947   -3.130852   -4.029196
  18.H         0.559812   -1.122390   -5.204833
  19.H        -0.546889   -3.133974   -1.585741
  20.H        -0.417874   -1.921061    0.588476
  21.H         1.832803    3.278228   -3.830636
  22.H         1.325771    1.248115   -5.113895
  23.H         0.089157    0.109046    1.871729
  24.H         1.658883    4.488027    0.787007
  25.H         1.961821    4.491136   -1.656450
  26.H         0.855126    2.479584    1.962675
End

Unrestricted Yes
Charge -1.0 1.0

BASIS
type TZ2P
core None
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.34 ALPHA=0.19 BETA=0.46
END

SOLVATION
Surf Delley
Solv name=Acetonitrile cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

RELATIVISTIC Scalar ZORA

NumericalQuality Good

eor
