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

L_histidine_3435

0 1
C -2.2881 0.6924 0.8045
C -1.5964 2.7281 0.7975
C -0.0095 -0.5060 0.7992
C -0.8962 0.6711 0.8120
C 0.9057 -0.5809 -0.4564
C 1.8032 -1.7240 -0.4976
N 0.0733 -0.5502 -1.6721
N -0.5037 1.9525 0.8114
N -2.7026 1.9676 0.7948
O 2.5972 -1.8607 -1.4209
O 1.8273 -2.5897 0.3662
H -2.8995 -0.1264 0.8007
H -1.5873 3.7483 0.7880
H 0.6026 -0.4658 1.7041
H -0.6128 -1.4169 0.8581
H 1.5289 0.3184 -0.4770
H 0.6891 -0.5608 -2.4878
H -0.4851 -1.4059 -1.6932
H 0.4151 2.2639 0.8137
H 3.1388 -2.5549 -1.4452

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

L_histidine_3435

0 1