#!/bin/bash

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

ATOMS
    1.C         0.423127   -1.269460   -3.898287    R=1.700
    2.C         0.740950   -0.016957   -3.262715    R=1.700
    3.C         0.575802    0.101691   -1.843006    R=1.700
    4.C         0.096782   -1.016697   -1.087809    R=1.700
    5.C        -0.206457   -2.243606   -1.775235    R=1.700
    6.C        -0.040038   -2.347374   -3.153064    R=1.700
    7.C         0.883278    1.328907   -1.185857    R=1.700
    8.C         0.720079    1.445702    0.236343    R=1.700
    9.C         0.250026    0.332241    0.946215    R=1.700
   10.C        -0.059083   -0.873779    0.297383     R=1.700
   11.C         1.205808    1.089543   -3.986427     R=1.700
   12.C         1.502654    2.300444   -3.341829     R=1.700
   13.C         1.348992    2.442108   -1.957762     R=1.700
   14.C         1.636458    3.680788   -1.278716     R=1.700
   15.C         1.476654    3.787086    0.093657     R=1.700
   16.C         1.031785    2.718992    0.878636     R=1.700
   17.C         0.847541    2.908640    2.358654     R=1.700
   18.C         2.099708    0.455995    4.954624     R=1.700
   19.C         1.314731    1.463990    4.340986     R=1.700
   20.N         1.747674    2.085740    3.181407     R=1.608
   21.C         1.681097   -0.160726    6.130284     R=1.700
   22.C         0.473415    0.188199    6.737260     R=1.700
   23.C        -0.310295    1.180512    6.142531     R=1.700
   24.C         0.094452    1.813606    4.971751     R=1.700
   25.C         3.110265    1.881556    2.719000     R=1.700
   26.H         0.149589   -0.300250    7.655073     R=1.350
   27.H        -1.252236    1.479623    6.603217     R=1.350
   28.H        -0.531188    2.604397    4.564071     R=1.350
   29.H         3.036873    0.143841    4.500433     R=1.350
   30.H         2.310192   -0.934176    6.571955     R=1.350
   31.H         3.268913    0.876520    2.292184     R=1.350
   32.H         3.330169    2.611746    1.933946     R=1.350
   33.H         3.820222    2.026075    3.545771     R=1.350
   34.H        -0.182971    2.636301    2.626762     R=1.350
   35.H         0.969932    3.978677    2.603824     R=1.350
   36.H         1.697999    4.737480    0.583840     R=1.350
   37.H         1.976064    4.535060   -1.864148     R=1.350
   38.H         1.857699    3.150971   -3.925096     R=1.350
   39.H         1.333305    1.004181   -5.066098     R=1.350
   40.H         0.553648   -1.355835   -4.976929     R=1.350
   41.H        -0.275264   -3.286824   -3.654110     R=1.350
   42.H        -0.569929   -3.091934   -1.195394     R=1.350
   43.H        -0.423363   -1.719068    0.882163     R=1.350
   44.H         0.126362    0.389778    2.026227     R=1.350
END


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

BASIS
type TZ2P
core None
createoutput Test-2
END

XC
GGA PBE
xcfun
RANGESEP GAMMA=0.22
END

RELATIVISTIC Scalar ZORA

TDA


SOPERT
END

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

NumericalQuality Good


eor


