%mem=1gb %nproc=4 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) glycolate_3460 0 1 C 0.6473 0.2094 -0.1493 C -0.7941 0.2139 -0.1588 O 1.1146 -0.4608 1.0175 O -1.4297 1.2570 -0.1588 O -1.4135 -0.8444 -0.1647 H 1.0207 -0.3050 -1.0373 H 1.0556 1.2232 -0.1518 H 2.0928 -0.4401 0.9646 H -2.2938 -0.8532 -0.1614 --link1-- %mem=1gb %nproc=4 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr glycolate_3460 0 1