%mem=1gb %nproc=4 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) coumarin_8144 0 1 C 2.3248 0.6947 -0.0000 C 1.5988 1.9008 -0.0000 C 1.6483 -0.5388 -0.0000 C 0.1902 1.8825 0.0000 C -0.5190 -1.7462 -0.0000 C -1.8670 -1.6985 0.0000 C 0.2379 -0.5698 0.0000 C -0.4978 0.6518 -0.0000 C -2.4802 -0.4730 -0.0000 O -3.6989 -0.3789 0.0000 O -1.7892 0.5848 0.0000 H 3.3477 0.7106 0.0000 H 2.1003 2.7921 -0.0000 H 2.1910 -1.4061 -0.0000 H -0.3258 2.7660 -0.0000 H -0.0654 -2.6309 0.0000 H -2.3956 -2.5411 -0.0000 --link1-- %mem=1gb %nproc=4 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr coumarin_8144 0 1