#!/bin/bash

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

Atoms
   1.C         0.428246   -1.120290   -4.130784
   2.C         0.734046    0.087114   -3.403405
   3.C         0.562552    0.095504   -1.989402
   4.C         0.096234   -1.071418   -1.318804
   5.C        -0.193511   -2.249367   -2.099117
   6.C        -0.023378   -2.246268   -3.470040
   7.C         0.852973    1.261472   -1.252695
   8.C         0.681219    1.269948    0.161278
   9.C         0.228549    0.123733    0.788366
  10.C        -0.062604   -1.036862    0.054377
  11.C         1.187718    1.233004   -4.030372
  12.C         1.477112    2.394174   -3.296599
  13.C         1.318685    2.428589   -1.923365
  14.C         1.608050    3.606663   -1.143102
  15.C         1.438000    3.603539    0.227829
  16.C         0.986832    2.477413    0.888633
  17.H        -0.247281   -3.140363   -4.035457
  18.H         0.559018   -1.125633   -5.203452
  19.H        -0.546798   -3.134174   -1.589214
  20.H        -0.415355   -1.919232    0.570386
  21.H         1.829578    3.276641   -3.812637
  22.H         1.320125    1.234102   -5.103574
  23.H         0.095743    0.122766    1.861518
  24.H         1.661373    4.497802    0.793186
  25.H         1.960661    4.491691   -1.653091
  26.H         0.856325    2.482669    1.961336
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
