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

adonitol_841607

0 1
O -1.0019 -1.5615 -1.6216
O 1.3653 -2.3871 -0.5501
O -2.5774 0.4001 -0.5585
O 3.1685 -0.8820 0.7741
O -1.7499 2.6151 0.7937
C -0.5102 -0.8419 -0.4857
C 1.0441 -0.9934 -0.5136
C -1.1585 0.5773 -0.5123
C 1.8347 -0.3908 0.6738
C -0.8425 1.5239 0.6745
H -1.9782 -1.5826 -1.5355
H -2.9574 1.2955 -0.6805
H 0.9834 -2.7340 -1.3835
H -1.4094 3.1407 1.5496
H 3.5585 -0.3897 1.5283
H -0.8818 -1.3702 0.3969
H 1.4315 -0.5565 -1.4381
H -0.8740 1.0798 -1.4408
H -0.8512 0.9768 1.6196
H 0.1326 1.9881 0.5387
H 1.3295 -0.5928 1.6209
H 1.9445 0.6851 0.5502

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

adonitol_841607

0 1