BASE: READ <BASE>,</BASE>
ZMATRIX: READ mol <ZMAT>,</ZMAT>
ZMATRIX: READ iso1 <ZMAT>,</ZMAT>
ZMATRIX: READ iso2 <ZMAT>,</ZMAT>
ZMATRIX: READ iso3 <ZMAT>,</ZMAT>
MOLATOM: SET iso1 Atoms=1   Mass=36.96590260
MOLATOM: SET iso2 Atoms=1;3 Mass=36.96590260
MOLATOM: SET iso3 Atoms=2   Mass=33.96786700
LSQFUNC: MINIMIZE ROTCON
PRINT: ROTCON all
STOP:

<BASE>
 Molecules=mol
</BASE>

# Experimental rotational constants: Bizzocchi et al., J. Mol. Spectr., 204 (2000) 275.
# Vibrational corrections: VPT2 @ ae-CCSD(T)/cc-pwCVQZ
# Rotational g-tensors: GIAO @ TPSSh/x2c-SVPall-s

# Parent isotopologue
<mol>
 Formula=SCl2
 IsotopMols=iso1;iso2;iso3
 RotAExpVal=14613.57789
 RotAExpStdev=0.00057
 RotBExpVal=2920.86641
 RotBExpStdev=0.00013
 RotCExpVal=2430.69088
 RotCExpStdev=0.00012
 RotAVibCorVal=-19.2076
 RotBVibCorVal=9.4715
 RotCVibCorVal=9.5976
 RotGTaaVal=-0.0361
 RotGTbbVal=-0.0147
 RotGTccVal=-0.0232
</mol>

# [32]S[35]Cl[37]Cl
<iso1>
 Formula=SCl2
 RotAExpVal=14490.19459
 RotAExpStdev=0.00058
 RotBExpVal=2841.19803
 RotBExpStdev=0.00013
 RotCExpVal=2371.96585
 RotCExpStdev=0.00013
 RotAVibCorVal=-18.6655
 RotBVibCorVal=9.1457
 RotCVibCorVal=9.2892
 RotGTaaVal=-0.0358
 RotGTbbVal=-0.0143
 RotGTccVal=-0.0226
</iso1>

# [32]S[37]Cl2
<iso2>
 Formula=SCl2
 RotAExpVal=14365.1421
 RotAExpStdev=0.0026
 RotBExpVal=2763.20280
 RotBExpStdev=0.00024
 RotCExpVal=2314.12120
 RotCExpStdev=0.00019
 RotAVibCorVal=-18.1413
 RotBVibCorVal=8.8313
 RotCVibCorVal=8.9889
 RotGTaaVal=-0.0355
 RotGTbbVal=-0.0139
 RotGTccVal=-0.0221
</iso2>

# [34]S[35]Cl2
<iso3>
 Formula=SCl2
 RotAExpVal=14024.5853
 RotAExpStdev=0.0068
 RotBExpVal=2921.00225
 RotBExpStdev=0.00056
 RotCExpVal=2413.85131
 RotCExpStdev=0.00034
 RotAVibCorVal=-18.6646
 RotBVibCorVal=9.3391
 RotCVibCorVal=9.4141
 RotGTaaVal=-0.0348
 RotGTbbVal=-0.0147
 RotGTccVal=-0.0231
</iso3>

<ZMAT>
Cl
S 1 Rscl
Cl 2 Rscl 1 Aclcl

Rscl      2.0   1
Aclcl   103.0   2
</ZMAT>

