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

pyridoxal_5_phosphate_3320

0 1
C -2.5001 3.4622 -0.2688
C -1.5345 -0.1009 -0.2761
C 0.5035 -1.4815 -0.4770
C 1.9583 1.1926 -0.3224
C -1.6006 2.2867 -0.2761
C -0.1224 -0.1308 -0.3547
C 0.5675 1.1220 -0.3346
C -0.1883 2.3309 -0.3328
N -2.2028 1.0735 -0.2396
O 0.3519 3.4690 -0.4156
O 0.4200 -4.1312 2.1000
O 2.3499 -3.4039 0.9891
O 2.5844 2.0084 0.3392
O 0.6591 -4.4970 -0.1967
O 0.3159 -2.2644 0.5989
P 0.9211 -3.5658 0.8734
H -3.1299 3.4453 0.6218
H -3.1408 3.4408 -1.1520
H -1.9686 4.4152 -0.2743
H -2.0941 -0.9568 -0.2564
H 0.0747 -1.9634 -1.3616
H 1.5708 -1.4139 -0.6884
H 2.5161 0.5670 -0.8469
H 1.2209 3.5651 -0.5108
H -0.4225 -4.3776 2.1655
H 2.8905 -4.0918 0.8968

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

pyridoxal_5_phosphate_3320

0 1