! 6-311++G(2d,2p) ! Elements References ! -------- ---------- ! H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, ! J. Chem. Phys. 72, 650 (1980) ! Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). ! K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, ! J. Chem. Phys. 107, 5016 (1997). ! Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, ! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). ! I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. ! 103, 1878 (1995) ! ! Elements References ! -------- ---------- ! H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) ! ! Elements Reference ! -------- ---------- ! H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.V.R. Schleyer, ! J. Comp. Chem. 4, 294 (1983). ! **** H 0 S 3 1.00 33.8650000 0.0254938 5.0947900 0.1903730 1.1587900 0.8521610 S 1 1.00 0.3258400 1.0000000 S 1 1.00 0.1027410 1.0000000 S 1 1.00 0.0360000 1.0000000 P 1 1.00 1.5000000 1.0000000 P 1 1.00 0.3750000 1.0000000 **** Li 0 S 6 1.00 900.4600000 0.00228704 134.4330000 0.0176350 30.4365000 0.0873434 8.6263900 0.2809770 2.4833200 0.6587410 0.3031790 0.1187120 SP 3 1.00 4.8689000 0.0933293 0.0327661 0.8569240 0.9430450 0.1597920 0.2432270 -0.00279827 0.8856670 SP 1 1.00 0.0635070 1.0000000 1.0000000 SP 1 1.00 0.0243683 1.0000000 1.0000000 SP 1 1.00 0.0074000 1.0000000 1.0000000 D 1 1.00 0.4000000 1.0000000 D 1 1.00 0.1000000 1.0000000 **** Be 0 S 6 1.00 1682.8000000 0.00228574 251.7150000 0.0175938 57.4116000 0.0863315 16.5171000 0.2818350 4.8536400 0.6405940 0.6268630 0.1444670 SP 3 1.00 8.3093800 0.1086210 0.0361344 1.7407500 0.9273010 0.2169580 0.4858160 -0.00297169 0.8418390 SP 1 1.00 0.1636130 1.0000000 1.0000000 SP 1 1.00 0.0567285 1.0000000 1.0000000 SP 1 1.00 0.0207000 1.0000000 1.0000000 D 1 1.00 0.5100000 1.0000000 D 1 1.00 0.1275000 1.0000000 **** B 0 S 6 1.00 2858.8900000 0.00215375 428.1400000 0.0165823 97.5282000 0.0821870 27.9693000 0.2766180 8.2157700 0.6293160 1.1127800 0.1737700 SP 3 1.00 13.2415000 0.1174430 0.0418100 3.0016600 0.9180020 0.2365750 0.9128560 -0.00265105 0.8162140 SP 1 1.00 0.3154540 1.0000000 1.0000000 SP 1 1.00 0.0988563 1.0000000 1.0000000 SP 1 1.00 0.0315000 1.0000000 1.0000000 D 1 1.00 0.8020000 1.0000000 D 1 1.00 0.2005000 1.0000000 **** C 0 S 6 1.00 4563.2400000 0.00196665 682.0240000 0.0152306 154.9730000 0.0761269 44.4553000 0.2608010 13.0290000 0.6164620 1.8277300 0.2210060 SP 3 1.00 20.9642000 0.1146600 0.0402487 4.8033100 0.9199990 0.2375940 1.4593300 -0.00303068 0.8158540 SP 1 1.00 0.4834560 1.0000000 1.0000000 SP 1 1.00 0.1455850 1.0000000 1.0000000 SP 1 1.00 0.0438000 1.0000000 1.0000000 D 1 1.00 1.2520000 1.0000000 D 1 1.00 0.3130000 1.0000000 **** N 0 S 6 1.00 6293.4800000 0.00196979 949.0440000 0.0149613 218.7760000 0.0735006 63.6916000 0.2489370 18.8282000 0.6024600 2.7202300 0.2562020 SP 3 1.00 30.6331000 0.1119060 0.0383119 7.0261400 0.9216660 0.2374030 2.1120500 -0.00256919 0.8175920 SP 1 1.00 0.6840090 1.0000000 1.0000000 SP 1 1.00 0.2008780 1.0000000 1.0000000 SP 1 1.00 0.0639000 1.0000000 1.0000000 D 1 1.00 1.8260000 1.0000000 D 1 1.00 0.4565000 1.0000000 **** O 0 S 6 1.00 8588.5000000 0.00189515 1297.2300000 0.0143859 299.2960000 0.0707320 87.3771000 0.2400010 25.6789000 0.5947970 3.7400400 0.2808020 SP 3 1.00 42.1175000 0.1138890 0.0365114 9.6283700 0.9208110 0.2371530 2.8533200 -0.00327447 0.8197020 SP 1 1.00 0.9056610 1.0000000 1.0000000 SP 1 1.00 0.2556110 1.0000000 1.0000000 SP 1 1.00 0.0845000 1.0000000 1.0000000 D 1 1.00 2.5840000 1.0000000 D 1 1.00 0.6460000 1.0000000 **** F 0 S 6 1.00 11427.1000000 0.00180093 1722.3500000 0.0137419 395.7460000 0.0681334 115.1390000 0.2333250 33.6026000 0.5890860 4.9190100 0.2995050 SP 3 1.00 55.4441000 0.1145360 0.0354609 12.6323000 0.9205120 0.2374510 3.7175600 -0.00337804 0.8204580 SP 1 1.00 1.1654500 1.0000000 1.0000000 SP 1 1.00 0.3218920 1.0000000 1.0000000 SP 1 1.00 0.1076000 1.0000000 1.0000000 D 1 1.00 2.3960000 1.0000000 D 1 1.00 0.8750000 1.0000000 **** Ne 0 S 6 1.00 13995.7000000 0.00183276 2117.1000000 0.0138827 490.4250000 0.0680687 143.8330000 0.2313280 41.9265000 0.5858900 6.1568400 0.3058830 SP 3 1.00 69.1211000 0.1191490 0.0356574 15.8350000 0.9173750 0.2394770 4.6732600 -0.00405839 0.8184610 SP 1 1.00 1.4575600 1.0000000 1.0000000 SP 1 1.00 0.3970570 1.0000000 1.0000000 SP 1 1.00 0.1300000 1.0000000 1.0000000 D 1 1.00 4.6080000 1.0000000 D 1 1.00 1.1520000 1.0000000 **** Na 0 S 6 1.00 36166.4000000 0.0010320 5372.5800000 0.0080710 1213.2100000 0.0421290 339.6230000 0.1697890 109.5530000 0.5146210 38.7773000 0.3798170 S 3 1.00 38.7773000 0.3747620 14.5759000 0.5757690 5.2699300 0.1129330 S 1 1.00 1.8277700 1.0000000 S 1 1.00 0.6199480 1.0000000 S 1 1.00 0.0572400 1.0000000 S 1 1.00 0.0240480 1.0000000 P 4 1.00 144.6450000 0.0114850 33.9074000 0.0823830 10.6285000 0.3196580 3.8238900 0.7012950 P 2 1.00 1.4442900 0.6385060 0.5526210 0.4253650 P 1 1.00 0.1887200 1.0000000 P 1 1.00 0.0465010 1.0000000 P 1 1.00 0.0162850 1.0000000 SP 1 1.00 0.0076000 1.0000000 1.0000000 D 1 1.00 0.3500000 1.0000000 D 1 1.00 0.0875000 1.0000000 **** Mg 0 S 6 1.00 43866.5000000 0.0009180 6605.3700000 0.0070470 1513.2600000 0.0359410 432.3170000 0.1414610 142.1490000 0.4267640 51.3983000 0.4979750 S 3 1.00 51.3983000 0.2513550 19.9196000 0.6186710 8.0247400 0.1884170 S 1 1.00 2.5081700 1.0000000 S 1 1.00 0.8715310 1.0000000 S 1 1.00 0.1081880 1.0000000 S 1 1.00 0.0401300 1.0000000 P 4 1.00 193.8540000 0.0101880 45.4420000 0.0753600 14.1864000 0.3074190 5.0575100 0.7175750 P 2 1.00 1.8886100 0.6673390 0.7226520 0.3946490 P 1 1.00 0.2364170 1.0000000 P 1 1.00 0.0933580 1.0000000 P 1 1.00 0.0348090 1.0000000 SP 1 1.00 0.0146000 1.0000000 1.0000000 D 1 1.00 0.3500000 1.0000000 D 1 1.00 0.0875000 1.0000000 **** Al 0 S 6 1.00 54866.4890000 0.0008390 8211.7665000 0.0065270 1866.1761000 0.0336660 531.1293400 0.1329020 175.1179700 0.4012660 64.0055000 0.5313380 S 3 1.00 64.0055000 0.2023050 25.2925070 0.6247900 10.5349100 0.2274390 S 1 1.00 3.2067110 1.0000000 S 1 1.00 1.1525550 1.0000000 S 1 1.00 0.1766780 1.0000000 S 1 1.00 0.0652370 1.0000000 P 4 1.00 259.2836200 0.0094480 61.0768700 0.0709740 19.3032370 0.2956360 7.0108820 0.7282190 P 2 1.00 2.6738650 0.6444670 1.0365960 0.4174130 P 1 1.00 0.3168190 1.0000000 P 1 1.00 0.1142570 1.0000000 P 1 1.00 0.0413970 1.0000000 SP 1 1.00 0.0318000 1.0000000 1.0000000 D 1 1.00 0.6500000 1.0000000 D 1 1.00 0.1625000 1.0000000 **** Si 0 S 6 1.00 69379.2300000 0.0007570 10354.9400000 0.0059320 2333.8796000 0.0310880 657.1429500 0.1249670 214.3011300 0.3868970 77.6291680 0.5548880 S 3 1.00 77.6291680 0.1778810 30.6308070 0.6277650 12.8012950 0.2476230 S 1 1.00 3.9268660 1.0000000 S 1 1.00 1.4523430 1.0000000 S 1 1.00 0.2562340 1.0000000 S 1 1.00 0.0942790 1.0000000 P 4 1.00 335.4831900 0.0088660 78.9003660 0.0682990 24.9881500 0.2909580 9.2197110 0.7321170 P 2 1.00 3.6211400 0.6198790 1.4513100 0.4391480 P 1 1.00 0.5049770 1.0000000 P 1 1.00 0.1863170 1.0000000 P 1 1.00 0.0654320 1.0000000 SP 1 1.00 0.0331000 1.0000000 1.0000000 D 1 1.00 0.9000000 1.0000000 D 1 1.00 0.2250000 1.0000000 **** P 0 S 6 1.00 77492.4000000 0.0007810 11605.8000000 0.0060680 2645.9600000 0.0311600 754.9760000 0.1234310 248.7550000 0.3782090 91.1565000 0.5632620 S 3 1.00 91.1565000 0.1602550 36.2257000 0.6276470 15.2113000 0.2638490 S 1 1.00 4.7941700 1.0000000 S 1 1.00 1.8079300 1.0000000 S 1 1.00 0.3568160 1.0000000 S 1 1.00 0.1147830 1.0000000 P 4 1.00 384.8430000 0.0092060 90.5521000 0.0698740 29.1339000 0.2924700 10.8862000 0.7281030 P 2 1.00 4.3525900 0.6283490 1.7770600 0.4280440 P 1 1.00 0.6970050 1.0000000 P 1 1.00 0.2535320 1.0000000 P 1 1.00 0.0684930 1.0000000 SP 1 1.00 0.0348000 1.0000000 1.0000000 D 1 1.00 1.1000000 1.0000000 D 1 1.00 0.2750000 1.0000000 **** S 0 S 6 1.00 93413.4000000 0.0007430 13961.7000000 0.0057930 3169.9100000 0.0299540 902.4560000 0.1190280 297.1580000 0.3684320 108.7020000 0.5772990 S 3 1.00 108.7020000 0.1431860 43.1553000 0.6244650 18.1079000 0.2833660 S 1 1.00 5.5600900 1.0000000 S 1 1.00 2.1318300 1.0000000 S 1 1.00 0.4204030 1.0000000 S 1 1.00 0.1360450 1.0000000 P 4 1.00 495.0400000 0.0083090 117.2210000 0.0640240 37.7749000 0.2776140 14.0584000 0.7450760 P 2 1.00 5.5657400 0.6137120 2.2629700 0.4438180 P 1 1.00 0.8079940 1.0000000 P 1 1.00 0.2774600 1.0000000 P 1 1.00 0.0771410 1.0000000 SP 1 1.00 0.0405000 1.0000000 1.0000000 D 1 1.00 1.3000000 1.0000000 D 1 1.00 0.3250000 1.0000000 **** Cl 0 S 6 1.00 105819.0000000 0.0007380 15872.0000000 0.0057180 3619.6500000 0.0294950 1030.8000000 0.1172860 339.9080000 0.3629490 124.5380000 0.5841490 S 3 1.00 124.5380000 0.1341770 49.5135000 0.6242500 20.8056000 0.2917560 S 1 1.00 6.5834600 1.0000000 S 1 1.00 2.5646800 1.0000000 S 1 1.00 0.5597630 1.0000000 S 1 1.00 0.1832730 1.0000000 P 5 1.00 589.7760000 0.0023910 139.8490000 0.0185040 45.1413000 0.0813770 16.8733000 0.2215520 6.7411000 0.7725690 P 2 1.00 6.7411000 -1.5722440 2.7715200 0.9923890 P 1 1.00 1.0238700 1.0000000 P 1 1.00 0.3813680 1.0000000 P 1 1.00 0.1094370 1.0000000 SP 1 1.00 0.0483000 1.0000000 1.0000000 D 1 1.00 1.5000000 1.0000000 D 1 1.00 0.3750000 1.0000000 **** Ar 0 S 6 1.00 118022.3800000 0.0007470 17683.5410000 0.0057900 4027.7657000 0.0299190 1145.3977000 0.1192060 377.1637500 0.3690280 138.1596900 0.5764590 S 3 1.00 138.1596900 0.1439270 54.9891170 0.6229380 23.1706670 0.2839640 S 1 1.00 7.3778600 1.0000000 S 1 1.00 2.9236880 1.0000000 S 1 1.00 0.6504050 1.0000000 S 1 1.00 0.2328250 1.0000000 P 5 1.00 663.0620100 0.0030820 157.0928100 0.0241650 50.2311000 0.1082230 18.6353450 0.2941920 7.4465370 0.6878620 P 2 1.00 7.4465370 -0.1214482 3.0956980 0.1632370 P 1 1.00 1.1064630 1.0000000 P 1 1.00 0.4156010 1.0000000 P 1 1.00 0.1454490 1.0000000 SP 1 1.00 0.0600000 1.0000000 1.0000000 D 1 1.00 1.7000000 1.0000000 D 1 1.00 0.4250000 1.0000000 **** K 0 S 6 1.00 182594.0000000 0.000227747 27369.0000000 0.00176640 6229.1700000 0.00919497 1764.5800000 0.03745510 577.0510000 0.12204500 210.2490000 0.29899000 S 2 1.00 82.6178000 0.4051470 33.2332000 0.2925320 S 1 1.00 8.1064900 1.0000000 S 1 1.00 3.3340300 1.0000000 S 1 1.00 0.8455440 1.0000000 S 1 1.00 0.3282160 1.0000000 S 1 1.00 0.0364035 1.0000000 S 1 1.00 0.0176463 1.0000000 P 3 1.00 891.0540000 0.00218429 211.0160000 0.0175891 67.6714000 0.0817775 P 3 1.00 25.2715000 0.2456560 10.1390000 0.4339840 4.2018600 0.3623770 P 1 1.00 1.6250700 1.0000000 P 1 1.00 0.6437700 1.0000000 P 1 1.00 0.2461300 1.0000000 P 1 1.00 0.0454400 1.0000000 P 1 1.00 0.0161600 1.0000000 SP 1 1.00 0.0047000 1.0000000 1.0000000 D 3 1.00 13.3700000 0.0316016 3.4210000 0.1568790 1.0630000 0.3905820 D 1 1.00 0.4580000 1.0000000 D 1 1.00 0.1145000 1.0000000 **** Ca 0 S 6 1.00 202699.0000000 0.000222964 30382.5000000 0.00172932 6915.0800000 0.00900226 1959.0200000 0.0366699 640.9360000 0.1194100 233.9770000 0.2918250 S 2 1.00 92.2892000 0.4044150 37.2545000 0.2963130 S 1 1.00 9.1319800 1.0000000 S 1 1.00 3.8177900 1.0000000 S 1 1.00 1.0493500 1.0000000 S 1 1.00 0.4286600 1.0000000 S 1 1.00 0.0628226 1.0000000 S 1 1.00 0.0260162 1.0000000 P 3 1.00 1019.7600000 0.00205986 241.5960000 0.01665010 77.6370000 0.07776460 P 3 1.00 29.1154000 0.2418060 11.7626000 0.4325780 4.9228900 0.3673250 P 1 1.00 1.9064500 1.0000000 P 1 1.00 0.7369000 1.0000000 P 1 1.00 0.2764200 1.0000000 P 1 1.00 0.0602700 1.0000000 P 1 1.00 0.0179100 1.0000000 SP 1 1.00 0.0071000 1.0000000 1.0000000 D 3 1.00 15.0800000 0.0368947 3.9260000 0.1778200 1.2330000 0.4255130 D 1 1.00 0.5200000 1.0000000 D 1 1.00 0.1300000 1.0000000 ****