%mem=1gb %nproc=2 %chk=temp.chk #t b3lyp/6-31g* opt=gdiis DL_pipecolic_acid_3698 0 1 C 0.1546 2.1749 -0.7671 C -1.3981 -1.0108 0.4033 C -0.2497 -1.9944 0.0892 C 1.1153 -1.4019 0.5183 C 1.3457 0.0536 0.0261 C 0.0886 0.9855 0.0709 O -0.7554 2.9984 -0.7612 N -1.1508 0.2605 -0.3059 O 1.0865 2.4201 -1.5206 H -2.3484 -1.4222 0.0588 H -1.4824 -0.8399 1.4807 H -0.2426 -2.2011 -0.9852 H -0.4240 -2.9427 0.6039 H 1.9129 -2.0448 0.1332 H 1.1843 -1.4347 1.6088 H 2.1403 0.5027 0.6304 H 1.7279 -0.0127 -0.9956 H -0.0325 1.3284 1.1039 H -0.7291 3.7052 -1.2868 H -1.9428 0.8759 -0.1052 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr DL_pipecolic_acid_3698 0 1