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

NADPH_3307

0 1
H -2.4705 -10.5508 -0.6595
H -3.6083 -4.2677 -1.1899
H 4.7855 4.8201 3.7731
H 2.8694 4.3052 2.6698
H 1.0126 7.6510 3.9647
H 4.3835 6.4061 5.5864
H 4.9708 7.2345 4.1349
H 1.0466 -4.2065 -3.1222
H 0.3982 6.6892 -0.4197
H -1.2527 -4.8830 -3.0667
H 0.4354 7.6899 1.6087
H 1.0849 -3.9056 -0.2347
H -1.0429 4.2215 0.6900
H -0.5330 -6.3646 -0.4843
H -0.0561 5.1733 3.1498
H 1.1865 -2.0658 -1.8819
H -0.5145 -2.3298 -2.3131
H 1.3699 4.5537 -1.1942
H -0.3069 4.3049 -1.7306
H -6.7864 -9.4060 -0.8991
H -6.8592 -7.8388 -1.2934
H 3.9654 10.1979 5.9844
H 4.8288 9.1058 5.1697
H 2.6151 -5.0237 -1.8592
H -1.6864 7.4960 -0.3968
H -1.1446 7.4384 3.1789
C -2.9754 -9.6699 -0.7623
C -3.6094 -5.2881 -1.1273
C -4.3508 -7.2947 -1.0221
C -2.9571 -7.3251 -0.9608
C -5.0502 -8.5149 -0.9705
C 4.0149 5.4498 3.8046
C 2.8709 5.1710 3.1601
C 1.8353 7.0913 3.9153
C 2.9240 7.5332 4.5920
C 2.9371 8.7150 5.2866
C 4.1276 6.6843 4.5597
C 0.7440 -4.7547 -2.2247
C -0.3582 6.2435 0.2349
C -0.5572 -5.5299 -2.5132
C -0.1386 6.7614 1.6673
C 0.3445 -3.8467 -1.0388
C -0.1260 4.7309 0.3698
C -1.1256 -5.6595 -1.0817
C 0.6287 5.6350 2.4289
C 0.2102 -2.3775 -1.4918
C 0.4112 4.0940 -0.9319
N -2.2880 -8.5003 -0.8346
N -4.3338 -9.6624 -0.8319
N -4.7417 -6.0168 -1.1197
N -2.5037 -6.0621 -1.0505
N 1.8048 5.9768 3.1734
N -6.3540 -8.5907 -1.0600
N 4.0050 9.3967 5.5033
O 0.1476 -8.2229 -4.9449
O -0.7975 -6.1282 -5.4874
O -0.5918 0.3417 0.7760
O 2.3015 1.9151 -2.1611
O 1.9217 9.2268 5.7385
O 1.4027 -6.3105 -4.7731
O -1.6374 0.0446 -1.3048
O 0.1178 1.8959 -2.9648
O -0.9054 -4.3492 -0.5384
O 0.8426 4.6377 1.4108
O 1.8331 -5.6147 -1.8890
O -1.6345 6.5196 -0.3399
O -1.3801 7.0793 2.2984
O -0.3773 -6.6749 -3.1961
O -0.1574 -1.5773 -0.4861
O 0.5740 2.7815 -0.7773
O 0.7536 0.4617 -1.1909
P 0.0736 -6.8337 -4.5796
P -0.4130 -0.1492 -0.5666
P 0.9199 1.7778 -1.7717
H 0.7827 -8.7271 -4.6008
H -0.5011 -5.8672 -6.2741
H 0.0701 0.2922 1.3533
H 2.5746 2.6459 -2.5696

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

NADPH_3307

0 1