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

cAMP_3854

0 1
C -1.5693 -4.0776 0.5605
C -2.4317 0.2653 0.1521
C 2.0708 3.1647 0.9806
C -3.0677 -1.7755 0.3127
C -3.7046 -3.0269 0.4100
C -1.6744 -1.7325 0.3691
C 1.5257 1.7258 0.7500
C 0.8333 0.1517 -0.9435
C 1.6364 1.4614 -0.7730
C 0.0531 0.0454 0.3956
N -5.0063 -3.1599 0.4084
N -2.9274 -4.1398 0.5222
N -0.9461 -2.8733 0.4906
N -3.5231 -0.5229 0.1685
N -1.2917 -0.4445 0.2987
O 1.6452 -0.9898 -1.2017
O 5.1493 2.4889 -0.8815
O 3.4547 3.7963 -1.8517
O 3.3137 3.2695 0.4487
O 0.1716 1.3451 1.0163
O 2.9283 1.5769 -1.1607
P 3.7374 2.7775 -0.8736
H -1.0192 -4.9333 0.6463
H -2.4803 1.2809 0.0497
H 2.1185 3.3797 2.0496
H 1.4064 3.9097 0.5325
H 2.2047 1.0772 1.3245
H 0.1438 0.2444 -1.7891
H 1.0559 2.2209 -1.3181
H 0.5818 -0.6505 1.0623
H -5.3885 -4.0136 0.3769
H -5.5589 -2.4061 0.4480
H 1.0048 -1.7197 -1.3447
H 5.5541 2.2846 -1.6363

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

cAMP_3854

0 1