#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 1
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
C       0.43207400      -0.91766700      -4.42405700
C       0.73443600       0.19881500      -3.58979800
C       0.57511000       0.07291300      -2.16504200
C       0.11587300      -1.17241400      -1.61108800
C      -0.17177900      -2.26118500      -2.48966200
C      -0.01240300      -2.11843700      -3.86772300
C       0.86179200       1.18593800      -1.30567500
C       0.67887000       1.06594000       0.12344800
C       0.24101500      -0.18427800       0.63163600
C      -0.03619200      -1.26319400      -0.20616700
C       1.18319700       1.43748800      -4.11888700
C       1.46408700       2.51437400      -3.29189900
C       1.31238000       2.42614000      -1.88453700
C       1.57092100       3.54144800      -1.02193500
C       1.36998700       3.42656500       0.34265300
C       0.93840800       2.22688500       0.94520100
C       0.59019500       2.24040200       2.38639900
C       2.26603600       0.84256900       5.58045000
C       1.35436000       1.49606100       4.68692100
N       1.62679900       1.61438300       3.37386600
C       1.96944700       0.72677000       6.92563500
C       0.77166800       1.24916000       7.44333000
C      -0.13479900       1.89462400       6.58331100
C       0.13546100       2.02027100       5.23493600
C       2.88816100       1.14166600       2.82631800
H       0.54258300       1.14925600       8.50462300
H      -1.06716700       2.29887200       6.97981800
H      -0.58172300       2.51945500       4.59030600
H       3.19061700       0.41849200       5.19484500
H       2.67094200       0.21737400       7.58756400
H       2.94710200       0.04843200       2.90580300
H       2.90412200       1.41951200       1.76905200
H       3.73457500       1.59504100       3.35702000
H      -0.33253200       1.68566300       2.60443200
H       0.47604100       3.26974400       2.75152100
H       1.52601300       4.31146400       0.97088100
H       1.89058900       4.48588700      -1.46638900
H       1.80130300       3.45981400      -3.72497600
H       1.29917800       1.52825900      -5.20258400
H       0.55028100      -0.81628900      -5.50540900
H      -0.24130500      -2.96039000      -4.52754600
H      -0.52416200      -3.20554600      -2.06900900
H      -0.38792200      -2.20980100       0.21303100
H       0.08872100      -0.31708800       1.70659700   
END

BASIS
type TZP
core None
END

XC
GGA PW91
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

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
