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

Pantothenate_4121

0 1
O 0.0227 -1.8044 2.4685
O -0.4313 -3.9939 -1.2081
O -0.6621 4.6875 -2.1262
O 1.0186 4.7851 -0.9161
O 1.6549 0.2550 1.7514
N -0.1574 1.3576 1.2376
C 0.1420 -1.8483 -0.0279
C -0.2104 -1.0405 1.2827
C -0.6729 -3.1882 -0.0551
C 0.3677 2.5352 0.6946
C -0.5152 3.0531 -0.4708
C -0.2501 -1.0173 -1.2947
C 1.6662 -2.1934 -0.1081
C -0.0295 4.2170 -1.1888
C 0.4708 0.2410 1.4409
H -0.2643 -1.2350 3.2141
H -0.9639 -4.8062 -1.0784
H -1.4244 4.3307 -2.3844
H -1.0734 1.3638 1.4290
H -1.2925 -0.8674 1.2849
H -1.7476 -2.9924 -0.0258
H -0.4328 -3.8083 0.8112
H 0.4076 3.2844 1.4881
H 1.3869 2.3937 0.3186
H -1.5066 3.2898 -0.0741
H -0.6410 2.2498 -1.2018
H 2.0002 -2.7193 0.7887
H -1.3128 -0.7633 -1.2925
H -0.0437 -1.5581 -2.2207
H 0.3109 -0.0833 -1.3514
H 1.9006 -2.8248 -0.9673
H 2.2829 -1.2999 -0.2183

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

Pantothenate_4121

0 1