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

NADH_3306

0 1
C -3.4755 -9.3983 -2.9175
C -4.1916 -5.0288 -3.2924
C 4.8370 4.6254 5.3470
C 4.5424 3.6095 4.3531
C 3.3176 3.5543 3.8085
C 2.5264 5.2898 5.1082
C -0.1315 -2.0806 -2.7753
C 0.6609 3.7947 -0.1482
C -4.8983 -7.0425 -3.1099
C -5.5753 -8.2724 -3.0066
C -3.5033 -7.0524 -3.0898
C -0.2253 -3.6152 -2.8777
C 0.1582 4.0544 1.2896
C 0.0528 -4.1501 -4.3062
C 0.0678 5.5576 1.5915
C -1.0944 -5.1498 -4.5557
C 0.2945 5.6184 3.1086
C -1.7083 -5.3499 -3.1577
C 1.0551 4.3053 3.4817
C 3.7144 5.4995 5.7281
C 3.8947 6.4751 6.6727
N -6.8799 -8.3663 -2.9751
N 5.0302 7.0315 6.9010
N -4.8356 -9.4116 -2.9255
N -2.8110 -8.2163 -2.9938
N -5.3117 -5.7737 -3.2414
N -3.0751 -5.7821 -3.1789
N 2.3280 4.3927 4.1349
O 1.3586 -4.7161 -4.3991
O -1.1642 6.1020 1.1210
O -0.6815 -6.3798 -5.1446
O -0.9460 5.7320 3.8075
O -0.7523 -0.1707 0.2742
O 2.2905 1.9889 -2.1076
O 2.9790 6.9086 7.3592
O -1.7903 0.2841 -1.7744
O 0.1004 2.4276 -2.7520
O -1.5426 -4.0675 -2.5443
O 1.0815 3.5537 2.2514
O -0.4588 -1.6317 -1.5557
O 0.6890 2.4931 -0.4240
O 0.6230 0.4369 -1.5811
P -0.5958 -0.2395 -1.1571
P 0.9120 1.8489 -1.7091
H -2.9531 -10.2718 -2.8504
H -4.2033 -4.0120 -3.4007
H 5.1887 4.1023 6.2413
H 5.6643 5.2194 4.9509
H 5.2505 2.9618 4.0869
H 3.1927 2.8282 3.1397
H 1.7608 5.8599 5.3930
H 0.8995 -1.7996 -3.0160
H -0.7927 -1.6496 -3.5355
H 1.6674 4.2111 -0.2626
H -0.0137 4.3213 -0.8313
H 0.4731 -4.0551 -2.1547
H -0.8082 3.5631 1.4519
H 0.0053 -3.3649 -5.0674
H 0.8799 6.1009 1.0963
H -1.8359 -4.6938 -5.2201
H 0.8614 6.5269 3.3257
H -1.1110 -6.0737 -2.5869
H 0.4216 3.7214 4.1589
H -7.2885 -9.2011 -3.0841
H -7.4069 -7.6072 -2.8327
H 5.1095 7.6957 7.5546
H 5.7842 6.7868 6.4049
H 1.9686 -3.9687 -4.2195
H -1.1244 7.0570 1.3327
H -0.2781 -6.1252 -6.0011
H -0.7047 5.8085 4.7541
H -0.0952 -0.4190 0.8034
H 2.6229 2.7884 -2.2687

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

NADH_3306

0 1