water21 O -1.79009502 7.63805680 -2.13925854 H -2.55806220 9.12928913 -2.89493286 H -1.53776146 6.22469930 -3.37999367 O 2.17914068 0.42008789 -2.42089717 H 2.21133671 0.13833961 -0.55596809 H 2.39991617 -1.17572933 -3.37834839 O -7.76552281 1.35523341 -0.92244866 H -9.46517004 1.94734001 -1.30733737 H -6.68463898 2.75992135 -0.09696092 O 3.02534635 -0.31701086 2.68444223 H 2.15941572 -1.69268783 3.62323791 H 4.85148269 -0.71259047 2.55044800 O -4.98392209 4.71350647 1.11326991 H -3.90795826 5.90049895 0.17959824 H -4.47202341 4.50550513 2.90298389 O 7.67788138 -2.47277935 1.61420708 H 8.76911471 -3.35686196 2.80285876 H 6.60530045 -3.70487898 0.59570946 O 4.47848862 -5.42348713 -0.66420348 H 3.86032698 -5.13462118 -2.39455770 H 3.24801930 -6.41951237 0.32085971 O -3.52872122 -1.28886374 5.17042188 H -4.75985929 -2.00837476 3.97375490 H -2.03205548 -2.37439874 5.37781481 O 5.49815490 4.46839978 -1.85650162 H 4.54304652 2.99398164 -2.46923238 H 7.22533344 3.91941523 -1.32608399 O -2.76884888 -4.39911092 -5.69390431 H -3.63799846 -5.37984162 -6.98503139 H -3.56160202 -2.63745665 -5.44737772 O -6.95025849 -3.00867732 1.50647436 H -7.35721472 -1.42236475 0.54157786 H -8.47446779 -3.85369812 2.09792174 O 1.29352969 4.31857603 4.05562897 H -0.33537127 4.25732345 4.97349606 H 2.02900543 2.61732015 3.76258992 O 2.23373074 -3.96378005 -5.23788529 H 0.37893785 -4.30501903 -5.47832043 H 3.17864807 -4.18831850 -6.80040257 O -4.56527469 0.00307109 -4.85045848 H -5.87720715 0.36001157 -3.56944902 H -3.42559940 1.45488205 -5.06819822 O 0.85797954 -4.24572717 5.36911688 H 1.49775713 -4.65940491 7.04369428 H 0.77346276 -5.76691658 4.22849204 O 0.47540167 -7.80435197 1.88463369 H 0.44133161 -9.62942801 2.10952870 H -1.03511607 -7.15594255 0.83094373 O -0.64438786 3.61285346 -4.97361926 H 0.15202122 3.89917197 -6.61031872 H 0.41128470 2.41832423 -3.89893201 O -3.43731475 3.50838795 5.89540483 H -4.18249993 4.14611154 7.45015477 H -3.52942105 1.58009671 5.75740868 O -3.14280675 -5.91952688 -0.65015571 H -3.00998535 -5.58454924 -2.47749729 H -4.54237764 -4.96660219 0.13514094 O 2.45662249 7.12073529 0.54214842 H 3.90349878 6.22033464 -0.50878701 H 0.97400714 7.72595664 -0.44400703 H 1.95696643 6.09329679 2.21821380 O 9.54033653 2.00403330 -0.33406452 H 11.35282988 2.27082595 -0.26455095 H 9.03056811 0.32385469 0.31538402 *ACES2(CALC=SCF,BASIS=6-31G REF=RHF,UNITS=BOHR VIB_FINDIF=EXACT COORDINATES=CARTESIAN INTEGRALS=GAMESS,DIRECT=ON MULT=1,CHARGE=1 SYMMETRY=NONE) *SIP MAXMEM=1500 TIMERS = YES COMPANY = 1 1 240 0 IOCOMPANY = 2 1 80 0 SIP_MX_SEGSIZE = 35 SIP_MX_OCC_SEGSIZE = 21 SIP_MX_VIRT_SEGSIZE = 32 IHESS = 1 64 JHESS = 1 64 SIAL_PROGRAM = scf_rhf_new.sio SIAL_PROGRAM = hess_rhf_mp2_seg_new.sio