%mem=1gb %nproc=2 %chk=temp.chk #t b3lyp/6-31g* opt=gdiis 6_phosphogluconic_acid_3638 0 1 C 3.2159 -3.0587 -0.1655 C 2.6528 -1.7217 -0.0883 C 1.0956 -1.6214 -0.0637 C 0.5339 -0.1712 -0.1061 C -1.0195 -0.0520 -0.1672 C -1.4810 1.4265 -0.1854 O 4.4317 -3.2146 -0.1911 O 2.5339 -4.0727 -0.2070 O 3.2026 -1.0800 1.0635 O 0.5685 -2.3122 1.0696 O 1.0274 0.5648 1.0151 O -1.5207 -0.7257 -1.3223 O -2.8128 1.5799 -0.1933 P -3.5386 2.8450 -0.1741 O -4.9577 2.6122 -0.1708 O -3.1754 3.6152 -1.3397 O -3.1717 3.5891 1.0081 H 3.0080 -1.1698 -0.9637 H 0.7199 -2.1429 -0.9488 H 0.9408 0.3180 -0.9961 H -1.4539 -0.5428 0.7082 H -1.0394 1.9048 -1.0664 H -1.0738 1.9170 0.7052 H 4.7828 -4.0214 -0.2226 H 4.1669 -1.0106 0.8996 H 0.8951 -1.8199 1.8516 H 0.6420 0.1311 1.8051 H -2.4978 -0.6951 -1.2463 H -3.3374 4.4786 -1.3753 H -3.3383 4.4505 1.0676 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr 6_phosphogluconic_acid_3638 0 1