%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) imidazole_4744 0 1 H -1.5078 -1.6725 0.0000 H 1.0905 -1.6666 0.0000 H -0.2401 2.2217 0.0000 H 1.7840 0.7499 -0.0000 C -0.9080 -0.8461 0.0000 C 0.4806 -0.8475 -0.0000 C -0.2338 1.2003 0.0000 N -1.3323 0.4274 0.0000 N 0.8670 0.4334 -0.0000 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr imidazole_4744 0 1