%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) Methanol_3432 0 1 O 1.0849 -0.1713 -0.0000 C -0.3366 -0.1504 0.0000 H 1.3606 0.7699 0.0000 H -0.7076 -1.1754 0.0000 H -0.7006 0.3636 0.8900 H -0.7006 0.3636 -0.8900 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr Methanol_3432 0 1