%mem=1gb
%nproc=10
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

L_tryptophan_3378

0 1
C 0.7800 -3.2511 0.5878
C 2.1894 -3.2356 0.5020
C 0.0554 -2.0444 0.6412
C 2.8935 -2.0136 0.4846
C 1.5103 1.2675 0.6519
C -1.0445 0.9989 0.6590
C 0.7669 -0.8286 0.6294
C 2.1636 -0.8145 0.5636
C 0.3452 0.4985 0.6643
C -1.6078 1.1817 -0.7806
C -2.9953 1.6087 -0.8529
N -0.7552 2.1235 -1.5279
N 2.5813 0.4601 0.5869
O -3.5483 1.7564 -1.9368
O -3.6799 1.8302 0.1361
H 0.2790 -4.1419 0.6103
H 2.7026 -4.1177 0.4529
H -0.9655 -2.0577 0.6911
H 3.9128 -1.9965 0.4158
H 1.5514 2.2884 0.6745
H -1.0903 1.9448 1.2051
H -1.6723 0.2969 1.2146
H -1.5412 0.2197 -1.2988
H -1.1224 2.2148 -2.4772
H -0.8253 3.0377 -1.0766
H 3.5050 0.7549 0.5582
H -4.3882 2.0188 -1.9786

--link1--
%mem=1gb
%nproc=10
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

L_tryptophan_3378

0 1