%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) Salicylate_4063 0 1 O 2.2803 -1.8760 0.4557 O -1.6652 -1.6125 -0.0575 O 0.7512 -2.8122 -0.5573 C 1.1717 -1.7787 -0.0586 C -0.9727 -0.5594 -0.0679 C 0.4485 -0.5889 -0.0631 C -1.6684 0.6667 -0.0635 C 1.1343 0.6545 -0.0574 C -0.9640 1.8822 -0.0585 C 0.4402 1.8769 -0.0561 H 2.6406 -1.1875 0.8695 H -2.5448 -1.5790 -0.0520 H -2.6918 0.6863 -0.0605 H 2.1573 0.6982 -0.0626 H -1.4723 2.7689 -0.0560 H 0.9551 2.7606 -0.0543 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr Salicylate_4063 0 1