#!/bin/bash

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

Atoms
   1.C         0.431583   -1.109347   -4.129617
   2.C         0.731799    0.078503   -3.411499
   3.C         0.560575    0.088855   -1.993669
   4.C         0.093366   -1.082294   -1.323036
   5.C        -0.192762   -2.243211   -2.089493
   6.C        -0.019750   -2.233971   -3.462091
   7.C         0.854018    1.268425   -1.248536
   8.C         0.682878    1.278755    0.169304
   9.C         0.221362    0.104584    0.795071
  10.C        -0.063684   -1.033265    0.075582
  11.C         1.194089    1.252413   -4.037174
  12.C         1.478744    2.390392   -3.317734
  13.C         1.321587    2.439452   -1.919130
  14.C         1.607321    3.600500   -1.152726
  15.C         1.433940    3.591385    0.219823
  16.C         0.983349    2.466523    0.887454
  17.H        -0.243967   -3.130245   -4.028863
  18.H         0.560117   -1.121562   -5.204039
  19.H        -0.547128   -3.132724   -1.585327
  20.H        -0.417718   -1.920516    0.586665
  21.H         1.832865    3.277616   -3.828803
  22.H         1.325115    1.246949   -5.112617
  23.H         0.090615    0.109953    1.870547
  24.H         1.658605    4.487513    0.786643
  25.H         1.961737    4.489994   -1.656894
  26.H         0.855456    2.478539    1.961959
End

Unrestricted Yes
Charge 0.0 2.0

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=Hexane cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

RELATIVISTIC Scalar ZORA

NumericalQuality Good

eor
