#!/bin/bash

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

ATOMS
C       0.45450500      -0.89310500      -4.45076600
C       0.74587700       0.21642400      -3.60489300
C       0.57500700       0.07520400      -2.18310300
C       0.11733300      -1.17727900      -1.64472800
C      -0.15937000      -2.25712100      -2.53614300
C       0.01055900      -2.10006000      -3.91013600
C       0.85245100       1.17904400      -1.30997700
C       0.66347700       1.04212800       0.11574400
C       0.23003100      -0.21509400       0.60796900
C      -0.03865200      -1.28379800      -0.24246400
C       1.19663100       1.46134600      -4.11409200
C       1.46835000       2.52896200      -3.27343400
C       1.30541400       2.42587800      -1.86946300
C       1.55751500       3.52624400      -0.99078500
C       1.34900400       3.39403200       0.37191800
C       0.91451600       2.18994400       0.95691900
C       0.56895200       2.18253500       2.40598800
C       2.28084300       0.88106200       5.59952400
C       1.34212400       1.48713800       4.69993900
N       1.59953300       1.56832000       3.38010000
C       2.01273600       0.81528100       6.95019600
C       0.81600600       1.34004500       7.46670400
C      -0.11948600       1.93455100       6.60166500
C       0.12295000       2.01115500       5.24779800
C       2.85710900       1.08079200       2.82631200
H       0.61086700       1.28309800       8.53509500
H      -1.04874300       2.34003700       7.00149700
H      -0.61217200       2.47201000       4.59606800
H       3.20630200       0.46410800       5.21109800
H       2.73557800       0.34872500       7.61902500
H       2.92615100      -0.00730000       2.94771600
H       2.85855900       1.32494900       1.76083800
H       3.70517500       1.56567700       3.32470300
H      -0.35420300       1.62144300       2.60542000
H       0.43642400       3.20959200       2.77033400
H       1.50943100       4.26604200       1.01631400
H       1.88552200       4.47850800      -1.41255300
H       1.81007500       3.47990100      -3.69151000
H       1.32494000       1.56789100      -5.19519200
H       0.58211900      -0.78297900      -5.53049500
H      -0.20911100      -2.93783500      -4.57861500
H      -0.50960200      -3.20747000      -2.12632900
H      -0.38199900      -2.23528600       0.17322500
H       0.08626100      -0.36128800       1.68203600

END

BASIS
type TZP
core None
createoutput acetone-SOC
END

XC
GGA S12g
END

RELATIVISTIC Scalar ZORA

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
