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

NAD_3305

1 1
C 4.6669 3.9335 5.1234
C 5.1373 5.2525 5.1934
C 3.3664 3.7156 4.6430
C 3.0485 6.0220 4.2936
C -3.4303 -9.5257 -2.6445
C -4.1456 -5.1573 -3.0198
C -0.0950 -2.1957 -2.5376
C 0.8126 3.7001 0.1614
C 4.3433 6.3486 4.7833
C -4.8536 -7.1707 -2.8322
C -5.5318 -8.3994 -2.7277
C -3.4581 -7.1801 -2.8171
C -0.1797 -3.7335 -2.6273
C 0.3623 3.9527 1.6188
C 0.1030 -4.2911 -4.0467
C 0.0755 5.4370 1.9061
C -1.0518 -5.2836 -4.2922
C 0.1188 5.4613 3.4405
C -1.6619 -5.4766 -2.8920
C 1.2136 4.4007 3.7738
C 4.8190 7.6610 4.8651
N -6.8375 -8.4922 -2.7027
N 4.1544 8.7060 4.5220
N -4.7911 -9.5377 -2.6467
N -2.7658 -8.3441 -2.7241
N -5.2659 -5.9018 -2.9636
N -3.0289 -5.9103 -2.9083
N 2.5524 4.7446 4.2389
O 1.4003 -4.8792 -4.1220
O -1.1580 5.8619 1.3285
O -0.6523 -6.5186 -4.8804
O -1.1609 5.1065 3.9700
O -0.6759 -0.3192 0.5414
O 2.3542 1.8576 -1.8417
O 5.9359 7.9285 5.2890
O -1.7318 0.1791 -1.4861
O 0.1658 2.3427 -2.4389
O -1.4948 -4.1894 -2.2882
O 1.3768 3.6232 2.5715
O -0.4055 -1.7457 -1.3134
O 0.8162 2.3951 -0.1207
O 0.6847 0.3291 -1.3067
P -0.5312 -0.3578 -0.8925
P 0.9829 1.7431 -1.4126
H 5.2561 3.1509 5.4177
H 6.0856 5.3892 5.5554
H 3.0502 2.7414 4.6093
H 2.4727 6.7931 3.9639
H -2.9063 -10.3987 -2.5809
H -4.1576 -4.1409 -3.1307
H 0.9297 -1.9079 -2.7955
H -0.7703 -1.7725 -3.2893
H 1.8105 4.1233 0.0118
H 0.1151 4.2256 -0.4995
H 0.5198 -4.1613 -1.8983
H -0.5288 3.3481 1.8301
H 0.0723 -3.5153 -4.8180
H 0.8763 6.0674 1.5052
H -1.7919 -4.8230 -4.9547
H 0.3043 6.4692 3.8092
H -1.0625 -6.1965 -2.3183
H 0.7716 3.7468 4.5346
H -7.2444 -9.3296 -2.7955
H -7.3690 -7.7303 -2.5858
H 4.5355 9.5560 4.6092
H 3.2865 8.6318 4.1841
H 2.0211 -4.1385 -3.9524
H -1.2331 6.8138 1.5455
H -0.2535 -6.2702 -5.7409
H -1.0599 5.1652 4.9431
H -0.0159 -0.5809 1.0609
H 2.7026 2.6509 -1.9981

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

NAD_3305

1 1