%mem=1gb
%nproc=4
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

beta_alanine_3399

0 1
C 1.4662 -0.7930 0.0649
C 0.0163 -0.7397 0.0679
O 2.0343 -1.8753 0.0632
O 2.1724 0.2106 0.0642
N -2.0791 0.6451 0.0826
C -0.6138 0.6753 0.0712
H -0.3413 -1.2794 0.9491
H -0.3443 -1.2753 -0.8147
H 3.0507 0.1518 0.0630
H -2.3883 1.6191 0.0392
H -2.3806 0.2036 -0.7885
H -0.2901 1.2288 0.9554
H -0.3024 1.2284 -0.8175

--link1--
%mem=1gb
%nproc=4
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

beta_alanine_3399

0 1