%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) UTP_3375 0 1 P -0.5953 0.4492 3.5851 P -1.6366 -1.7490 2.5586 P -2.3329 2.3014 4.2564 O -1.6051 -0.5899 3.4293 O -1.1268 1.5043 4.4336 O -1.4762 -1.3503 1.1634 O -0.1613 1.0074 2.3232 O -0.6275 -2.6969 2.9686 O -2.4239 3.2173 5.3639 O -3.5209 1.4822 4.2548 O -0.2656 -0.9008 -4.5465 O -1.7751 -2.6086 -3.0635 O 0.1822 -0.4099 -1.0571 O 0.5625 -0.0802 4.2603 O -2.9275 -2.3636 2.7369 O -2.2925 3.0848 3.0472 O 3.0476 -1.1693 -1.9065 O 5.2748 2.4890 -2.2955 N 1.7963 0.6843 -2.3550 N 4.1034 0.6557 -2.1870 C -1.1985 -2.1154 0.1035 C 0.5254 0.0347 -2.3797 C -0.9527 -1.2780 -1.1733 C 0.3018 -1.2160 -3.2762 C -0.6003 -2.1294 -2.4138 C 2.9510 0.0238 -2.1547 C 4.1755 1.9571 -2.3133 C 1.8682 2.0215 -2.4797 C 3.0378 2.6943 -2.4546 H 0.3982 1.6857 2.3048 H -0.5790 -2.9635 3.8051 H -4.3000 1.8236 4.0308 H -1.7805 3.8009 5.5063 H 0.4325 -0.4023 -5.0203 H -2.2508 -3.1241 -2.3778 H 4.8974 0.1657 -2.1116 H -2.0315 -2.8000 -0.0843 H -0.2972 -2.7072 0.2916 H -0.2700 0.7366 -2.6725 H -1.8493 -0.6739 -1.3656 H 1.2276 -1.7476 -3.5044 H -0.0212 -3.0093 -2.1144 H 1.0503 2.5796 -2.5832 H 3.0660 3.6862 -2.5329 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr UTP_3375 0 1