$CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=300 d5=.t. $END $CONTRL ICHARG=4 MULT=5 ECP=READ $END $guess guess=hcore $end $ecpinp len1=200000 len2=20000 $END $SCF DIRSCF=.TRUE. NCONV=4 diis=0 damp=.t. soscf=.t. $END $SYSTEM TIMLIM=28800 MWORDS=200 $END $STATPT OPTTOL=0.00025 NSTEP=300 $END $CONTRL COORD=UNIQUE $END $DATA PuH16O8 C1 PLUTONIUM 94.0 0.1468749735 0.3236007173 1.1364421443 S 7 1 948.6802700 0.4970000000E-03 2 54.71578300 0.5860900000E-01 3 35.29620500 -0.4447490000 4 24.29050100 0.9364490000 5 11.29279200 -1.315855000 6 3.068188000 1.132839000 7 1.593698000 0.3727500000 S 7 1 948.6802700 -0.2970000000E-03 2 54.71578300 -0.2434200000E-01 3 35.29620500 0.2122670000 4 24.29050100 -0.4894980000 5 11.29279200 0.7979380000 6 3.068188000 -1.113338000 7 1.593698000 -0.3754250000 S 7 1 948.6802700 0.9000000000E-04 2 54.71578300 0.6955000000E-02 3 35.29620500 -0.6200500000E-01 4 24.29050100 0.1449640000 5 11.29279200 -0.2418270000 6 3.068188000 0.3646010000 7 1.593698000 0.1371870000 S 1 1 0.6944740000 1.000000000 S 1 1 0.3177070000 1.000000000 S 1 1 0.7242700000E-01 1.000000000 S 1 1 0.2954800000E-01 1.000000000 S 1 1 0.5000000000E-02 1.000000000 P 6 1 451.8370400 -0.2949000000E-02 2 105.1251900 -0.1495300000E-01 3 25.32626200 -0.5013000000E-01 4 6.769046000 1.006858000 5 5.712797000 -0.9841680000 6 2.463965000 -0.7396360000 P 6 1 451.8370400 -0.2062000000E-02 2 105.1251900 -0.1148200000E-01 3 25.32626200 -0.3082900000E-01 4 6.769046000 0.7155240000 5 5.712797000 -0.8065390000 6 2.463965000 -0.4680630000 P 1 1 1.156557000 1.000000000 P 1 1 0.6475580000 1.000000000 P 1 1 0.3002470000 1.000000000 P 1 1 0.1232180000 1.000000000 P 1 1 0.5000000000E-02 1.000000000 D 6 1 37.40643400 -0.9558000000E-02 2 6.938082000 0.3260240000 3 5.505817000 -0.5102190000 4 2.530288000 -0.5404430000 5 1.303188000 -0.2815920000 6 0.6515210000 -0.6456800000E-01 D 6 1 37.40643400 -0.3192000000E-02 2 6.938082000 0.1121370000 3 5.505817000 -0.1901670000 4 2.530288000 -0.1932440000 5 1.303188000 -0.4388900000E-01 6 0.6515210000 0.2241060000 D 1 1 0.3012460000 1.000000000 D 1 1 0.1314580000 1.000000000 D 1 1 0.5302800000E-01 1.000000000 D 1 1 0.1000000000E-01 1.000000000 F 5 1 43.17138000 0.3536000000E-02 2 14.27742400 0.2070100000E-01 3 4.882062000 0.1843890000 4 2.321195000 0.3811120000 5 1.068039000 0.3860880000 F 1 1 0.4680610000 1.000000000 F 1 1 0.1879530000 1.000000000 F 1 1 0.5000000000E-01 1.000000000 OXYGEN 8.0 0.0645203621 -1.6665027881 -0.2287751905 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.6332241940 -2.4368242657 -0.1043909459 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 -0.5256090442 -1.8501851162 -0.9704002197 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 2.4185375694 1.1803907903 1.2675116450 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.9766198748 1.3586130561 0.5002966066 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 2.9256718088 1.4063242507 2.0575680102 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 -1.0957298032 -0.6423797201 2.9803645596 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.7497963566 -0.9998363452 3.8079606376 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 -2.0567440019 -0.7386355378 2.9967567861 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 -2.1533216721 0.0282966552 0.4060953986 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.7590771074 0.7544179868 0.2115569247 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 -2.6292874555 -0.7984424900 0.2564183606 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 1.0832378129 0.1957382240 -1.7796709543 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 0.9139742208 0.8554293536 -1.0954982625 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.1017148746 1.7247379105 -1.4704802982 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 -1.0077429213 2.7855947990 -0.3729604522 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 -0.7592439925 2.4766915999 0.5070066603 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.9291438215 3.1936295355 1.1306624109 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 0.2554282588 1.8166037329 3.0314405141 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.8150713202 2.5959823615 3.1378897238 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 -0.2698793543 1.7166322197 3.8354787272 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 OXYGEN 8.0 1.5273811958 -1.3916076107 2.1510459269 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.4916464460 -1.3567007454 2.1970876245 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 HYDROGEN 1.0 1.2417166190 -2.2099665725 2.5767706624 S 3 1 18.7311370 0.03349460 2 2.8253937 0.23472695 3 0.6401217 0.81375733 S 1 1 0.1612778 1.0000000 P 1 1 1.1000000 1.0000000 $END $ECP PU-ECP GEN 60 5 1 ----- H POTENTIAL ----- 0.00000000 2 1.00000000 1 ----- S-H POTENTIAL ----- 662.75624198 2 18.55968916 1 ----- P-H POTENTIAL ----- 179.41528979 2 9.47351697 1 ----- D-H POTENTIAL ----- 139.70591217 2 9.03069065 1 ----- F-H POTENTIAL ----- 56.04590914 2 7.13879779 1 ----- G-H POTENTIAL ----- -65.12121611 2 14.04399655 O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE $END