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

amygdalin_10523

0 1
C 1.3196 -5.2024 -0.4327
C 2.7244 -5.2344 -0.3929
C 0.6498 -3.9730 -0.5551
C 3.4562 -4.0325 -0.4398
C 1.3901 -2.7797 -0.6381
C -4.8776 2.9095 -0.5544
C -0.4062 1.3455 0.8635
C 4.7522 -1.4380 -1.0873
C 2.8060 -2.7776 -0.5507
C -3.6073 2.7700 -1.4298
C 0.3942 0.3447 1.7235
C -3.8445 2.2340 -2.8724
C 0.5958 0.8270 3.1902
C -2.4864 2.0068 -3.6008
C 1.5292 -0.1519 3.9535
C -1.5274 1.1148 -2.7608
C 2.8623 -0.3876 3.1826
C -1.3934 1.7020 -1.3312
C 2.5495 -0.8237 1.7258
C 3.5282 -1.4670 -0.4701
N 5.7773 -1.4197 -1.6087
O -4.5555 3.3876 0.7498
O -4.6720 3.1310 -3.6098
O -0.6619 0.9582 3.8533
O -2.6889 1.4461 -4.8963
O 1.7650 0.3197 5.2780
O -0.2476 1.0132 -3.3841
O 3.6347 -1.3856 3.8473
O -2.7052 1.8765 -0.7531
O 1.6762 0.1398 1.0991
O -0.6216 0.8435 -0.4712
O 3.7179 -1.0187 0.8961
H 0.7848 -6.0718 -0.3703
H 3.2116 -6.1305 -0.3185
H -0.3727 -3.9452 -0.5735
H 4.4753 -4.0887 -0.3796
H 0.8699 -1.9027 -0.7281
H -5.3876 1.9498 -0.4481
H -5.5715 3.6234 -1.0024
H 0.1308 2.2978 0.8247
H -1.3682 1.5144 1.3556
H -3.1534 3.7657 -1.4833
H -0.1629 -0.5992 1.7208
H -4.3762 1.2799 -2.8112
H 1.0584 1.8185 3.1775
H -2.0129 2.9807 -3.7618
H 1.0040 -1.1070 4.0602
H -1.9379 0.1025 -2.7017
H 3.4481 0.5357 3.1715
H -0.8796 2.6674 -1.4088
H 2.0446 -1.7894 1.8170
H 2.9762 -0.7002 -1.0218
H -5.4151 3.4914 1.2114
H -4.8559 2.6715 -4.4560
H -0.4651 1.4164 4.6973
H -1.8033 1.4569 -5.3190
H 2.2084 -0.4248 5.7374
H 0.2718 0.4023 -2.8190
H 4.4452 -1.4927 3.3069

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

amygdalin_10523

0 1