! GAMESS input file generated by QMView $CONTRL SCFTYP=RHF RUNTYP=ENERGY MULT=1 COORD=CART $END $CONTRL ICHARG=0 MOLPLT=.TRUE. PLTORB=.FALSE. $END $BASIS GBASIS=STO NGAUSS=3 $END $DATA 2r3shcorr.pdb C1 C 6 0.88171 1.32375 -1.12733 O 8 0.13651 1.17416 -2.32754 C 6 0.85875 2.32780 1.30794 C 6 -0.76837 -3.65655 2.91976 C 6 -0.11738 -4.22551 4.14068 C 6 -0.49534 -2.34097 2.51080 C 6 -0.97673 -1.87394 1.26398 C 6 -0.23197 -0.61680 0.79839 C 6 -1.98010 -2.68702 0.55417 C 6 -2.72382 -2.29243 -0.70935 C 6 -2.23675 -3.97253 1.10352 C 6 -0.10324 1.81124 0.16950 C 6 -1.06926 3.01187 -0.09432 N 7 -0.91657 0.62683 0.54570 N 7 -1.62635 -4.45418 2.24482 O 8 1.61708 3.37092 0.92406 O 8 0.26205 -1.51309 3.32468 O 8 -3.16838 -2.61600 -3.72906 O 8 -1.20734 -1.18104 -4.00724 O 8 -3.27057 -0.32546 -2.96700 O 8 -1.82885 -1.93867 -1.74311 O 8 0.93085 1.89772 2.42269 P 15 -2.37816 -1.51713 -3.12843 H 1 1.30735 0.32561 -0.86966 H 1 -0.59181 0.58290 -2.17772 H 1 -0.33446 -5.27033 4.46554 H 1 -0.32669 -3.54312 4.99755 H 1 0.98630 -4.11737 4.02996 H 1 0.58329 -0.41335 1.53167 H 1 -3.46282 -1.48056 -0.51215 H 1 -3.43001 -3.09139 -1.03536 H 1 -2.96490 -4.62239 0.58931 H 1 -1.71522 3.33141 0.75608 H 1 -1.70485 2.79240 -0.98420 H 1 -0.48680 3.88500 -0.47000 H 1 -1.93188 0.69110 0.62362 H 1 -1.82073 -5.39934 2.57441 C 6 2.22224 2.83166 -2.64776 C 6 2.93034 2.55562 -0.30880 C 6 3.31696 3.70713 -2.87522 H 1 1.52210 2.59859 -3.46804 C 6 4.02503 3.43012 -0.53605 H 1 2.78009 2.10869 0.68805 C 6 4.21863 4.00563 -1.82031 H 1 3.46657 4.15522 -3.87156 H 1 4.72517 3.66319 0.28423 H 1 5.06967 4.68448 -1.99739 C 6 2.02864 2.25614 -1.36350 $END