Ticket #8747: methanol.inp

# ORCA 5 input file for B3Lyp NMR shielding calculation fuer Kalibrierungstest - Methanol

! B3Lyp 6-31G* NMR TightSCF PAL4 LARGEPRINT 

* xyz 0 1
C                     -0.046877    0.660852    0.000000
O                     -0.046877   -0.757676    0.000000
H                     -1.094235    0.975025    0.000000
H                      0.437097    1.086124    0.893263
H                      0.437097    1.086124   -0.893263
H                      0.876322   -1.050981    0.000000*

%EPRNMR
     NUCLEI = ALL C {SHIFT}
     NUCLEI = All H {SHIFT}
END