#!/bin/bash

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

ATOMS
C       0.44838100      -0.89239100      -4.45235100
C       0.74304300       0.21586000      -3.60543000
C       0.57482500       0.07403300      -2.18330000
C       0.11569500      -1.17811100      -1.64527200
C      -0.16446800      -2.25729900      -2.53709200
C       0.00315600      -2.09944300      -3.91177500
C       0.85491700       1.17734300      -1.30997600
C       0.66674000       1.04038700       0.11634800
C       0.23128900      -0.21660600       0.60832400
C      -0.04012300      -1.28520000      -0.24259000
C       1.19392200       1.46071300      -4.11606700
C       1.46834000       2.52799100      -3.27539200
C       1.30783300       2.42410000      -1.87070400
C       1.56113100       3.52632000      -0.99296600
C       1.35333100       3.39490200       0.36961900
C       0.91979000       2.18964100       0.95569000
C       0.57022900       2.18520100       2.40139400
C       2.28242200       0.88402800       5.60371900
C       1.34661400       1.49093700       4.70150200
N       1.60510000       1.57289700       3.38252400
C       2.00855700       0.81342800       6.95460400
C       0.80943700       1.33512600       7.46938400
C      -0.12228900       1.93207700       6.60162600
C       0.12542800       2.01293100       5.24750200
C       2.86203300       1.08439400       2.83132400
H       0.59949500       1.27359600       8.53698700
H      -1.05458400       2.33504500       6.99804500
H      -0.60890500       2.47452100       4.59491600
H       3.20990300       0.46744500       5.21858400
H       2.72960100       0.34433900       7.62428000
H       2.93030600      -0.00364700       2.95519200
H       2.86266000       1.32521000       1.76506200
H       3.71146300       1.56823800       3.32882000
H      -0.34943800       1.61994500       2.60515200
H       0.43682300       3.21175500       2.76682100
H       1.51073000       4.26947100       1.01138800
H       1.88652800       4.47752700      -1.41875600
H       1.80911500       3.47873400      -3.69423100
H       1.31900100       1.56610900      -5.19753000
H       0.57386100      -0.78060900      -5.53200800
H      -0.21939900      -2.93572000      -4.58102300
H      -0.51615800      -3.20710300      -2.12779400
H      -0.38694400      -2.23669500       0.16977000
H       0.08360800      -0.36306200       1.68193000

END

BASIS
type TZP
core None
createoutput acetone-SOC
END

XC
GGA LB94
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

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
