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9.3760000 1.3057000 3.4062000 0.3245000 0.1022000 0.0021220 0.0000000 0.0000000 0.0000000 0.0161710 0.0000000 0.0000000 0.0000000 0.0783560 0.0000000 0.0000000 0.0000000 0.2632500 0.0000000 0.0000000 0.0000000 0.5967290 0.0000000 0.0000000 0.0000000 0.2303970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 11.3413000 2.4360000 0.6836000 0.2134000 0.0701000 0.0179870 0.0000000 0.1103390 0.0000000 0.3831110 0.0000000 0.6478600 0.0000000 0.0000000 1.0000000 BE:DZ GDP Dunning & HAY P 23 MOD THEOR CHEM 2 0 1 4 2 9 5 1741.0000000 262.1000000 60.3300000 17.6200000 5.9330000 0.8590000 2.1850000 0.1806000 0.0583500 0.0013050 0.0000000 0.0000000 0.0000000 0.0099550 0.0000000 0.0000000 0.0000000 0.0480310 0.0000000 0.0000000 0.0000000 0.1585770 0.0000000 0.0000000 0.0000000 0.3513250 0.0000000 0.0000000 0.0000000 0.1604900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 6.7100000 1.4420000 0.4103000 0.1397000 0.0492200 0.0163780 0.0000000 0.0915530 0.0000000 0.3414690 0.0000000 0.6854280 0.0000000 0.0000000 1.0000000 C:DZ GDP Dunning DZ JCP 53,2830 4S2P 2 0 1 4 2 9 5 4232.6098633 634.8820190 146.0970001 42.4973984 14.1892004 1.9665999 5.1476998 0.4962000 0.1533000 0.0020290 0.0000000 0.0000000 0.0000000 0.0155350 0.0000000 0.0000000 0.0000000 0.0754110 0.0000000 0.0000000 0.0000000 0.2571210 0.0000000 0.0000000 0.0000000 0.5965550 0.0000000 0.0000000 0.0000000 0.2425170 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 18.1557007 3.9863999 1.1429000 0.3594000 0.1146000 0.0185340 0.0000000 0.1154420 0.0000000 0.3862060 0.0000000 0.6400890 0.0000000 0.0000000 1.0000000 C:DZP GDP Dunning DZ JCP 53,2830 4S2P 3 0 1 2 4 2 1 9 5 1 4232.6098633 634.8820190 146.0970001 42.4973984 14.1892004 1.9665999 5.1476998 0.4962000 0.1533000 0.0020290 0.0000000 0.0000000 0.0000000 0.0155350 0.0000000 0.0000000 0.0000000 0.0754110 0.0000000 0.0000000 0.0000000 0.2571210 0.0000000 0.0000000 0.0000000 0.5965550 0.0000000 0.0000000 0.0000000 0.2425170 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 18.1557007 3.9863999 1.1429000 0.3594000 0.1146000 0.0185340 0.0000000 0.1154420 0.0000000 0.3862060 0.0000000 0.6400890 0.0000000 0.0000000 1.0000000 0.6540000 1.0000000 F:DZ GDP Dunning 9S5P TO 4S2P JCP 53,2831 -99.395586H 2P 2 0 1 4 2 9 5 9994.7900000 1506.0300000 350.2690000 104.0530000 34.8432000 4.3688000 12.2164000 1.2078000 0.3634000 0.0020170 0.0000000 0.0000000 0.0000000 0.0152950 0.0000000 0.0000000 0.0000000 0.0731100 0.0000000 0.0000000 0.0000000 0.2464200 0.0000000 0.0000000 0.0000000 0.6125930 0.0000000 0.0000000 0.0000000 0.2424890 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 44.3555000 10.0820000 2.9959000 0.9383000 0.2733000 0.0208680 0.0000000 0.1300920 0.0000000 0.3962190 0.0000000 0.6203680 0.0000000 0.0000000 1.0000000 F:DZP GDP Dunning DZ + D POL FIT TO JACS 101,2856 3 0 1 2 4 2 1 9 5 1 9994.7900391 1506.0300293 350.2690125 104.0530014 34.8432007 4.3688002 12.2164001 1.2078000 0.3634000 0.0020170 0.0000000 0.0000000 0.0000000 0.0152950 0.0000000 0.0000000 0.0000000 0.0731100 0.0000000 0.0000000 0.0000000 0.2464200 0.0000000 0.0000000 0.0000000 0.6125930 0.0000000 0.0000000 0.0000000 0.2424890 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 44.3554993 10.0819998 2.9958999 0.9383000 0.2733000 0.0208680 0.0000000 0.1300920 0.0000000 0.3962190 0.0000000 0.6203680 0.0000000 0.0000000 1.0000000 1.5800000 1.0000000 H:DZ GDP Dunning SCALE 1.2 4S TO [2S] JCP 53,2831 1 0 2 4 19.2406000 2.8992000 0.6534000 0.1776000 0.0328280 0.0000000 0.2312080 0.0000000 0.8172380 0.0000000 0.0000000 1.0000000 H:DZP GDP H:DZ/S + AVERAGE P FROM JACS 101,2859(1979) 2 0 1 2 1 4 1 19.2406000 2.8992000 0.6534000 0.1776000 0.0328280 0.0000000 0.2312080 0.0000000 0.8172380 0.0000000 0.0000000 1.0000000 0.7000000 1.0000000 HE:DZ SAK Dunning DZ EXTRPL 1 0 4 8 921.2999878 138.6999969 31.9400005 3.1580000 1.1569999 0.4446000 0.0766600 0.0286400 0.0013670 0.0000000 0.0000000 0.0000000 0.0104250 0.0000000 0.0000000 0.0000000 0.0498590 0.0000000 0.0000000 0.0000000 0.3446040 0.0000000 0.0000000 0.0000000 0.4251970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 LI:DZ GDP Dunning & HAY MOD THEOR CHEM 9S4P TO 4S2P 2 0 1 4 2 9 4 921.3000000 138.7000000 31.9400000 9.3530000 3.1580000 1.1570000 0.4446000 0.0766600 0.0286400 0.0013670 0.0000000 0.0000000 0.0000000 0.0104250 0.0000000 0.0000000 0.0000000 0.0498590 0.0000000 0.0000000 0.0000000 0.1607010 0.0000000 0.0000000 0.0000000 0.3446040 0.0000000 0.0000000 0.0000000 0.4251970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.4880000 0.2667000 0.0720100 0.0237000 0.0387700 0.0000000 0.2362570 0.0000000 0.8304480 0.0000000 0.0000000 1.0000000 N:DZ GDP Dunning 9S5P TO 4S2P JCP 53,2830 -54.395336 4S 2 0 1 4 2 9 5 5909.4400000 887.4510000 204.7490000 59.8376000 19.9981000 2.6860000 7.1927000 0.7000000 0.2133000 0.0020040 0.0000000 0.0000000 0.0000000 0.0153100 0.0000000 0.0000000 0.0000000 0.0742930 0.0000000 0.0000000 0.0000000 0.2533640 0.0000000 0.0000000 0.0000000 0.6005760 0.0000000 0.0000000 0.0000000 0.2451110 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 26.7860000 5.9564000 1.7074000 0.5314000 0.1654000 0.0182570 0.0000000 0.1164070 0.0000000 0.3901110 0.0000000 0.6372210 0.0000000 0.0000000 1.0000000 N:DZP GDP Dunning DZ + POLARIZATION JACS 101,2856(1979) 3 0 1 2 4 2 1 9 5 1 5909.4399414 887.4509888 204.7489929 59.8376007 19.9981003 2.6860001 7.1926999 0.7000000 0.2133000 0.0020040 0.0000000 0.0000000 0.0000000 0.0153100 0.0000000 0.0000000 0.0000000 0.0742930 0.0000000 0.0000000 0.0000000 0.2533640 0.0000000 0.0000000 0.0000000 0.6005760 0.0000000 0.0000000 0.0000000 0.2451110 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 26.7859993 5.9563999 1.7074000 0.5314000 0.1654000 0.0182570 0.0000000 0.1164070 0.0000000 0.3901110 0.0000000 0.6372210 0.0000000 0.0000000 1.0000000 0.9020001 1.0000000 O:DZ GDP Dunning 9S5P TO 4S2P JCP 53,2831 -74.800289 3P 2 0 1 4 2 9 5 7816.5400000 1175.8200000 273.1880000 81.1696000 27.1836000 3.4136000 9.5322000 0.9398000 0.2846000 0.0020310 0.0000000 0.0000000 0.0000000 0.0154360 0.0000000 0.0000000 0.0000000 0.0737710 0.0000000 0.0000000 0.0000000 0.2476060 0.0000000 0.0000000 0.0000000 0.6118320 0.0000000 0.0000000 0.0000000 0.2412050 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 35.1832000 7.9040000 2.3051000 0.7171000 0.2137000 0.0195800 0.0000000 0.1241890 0.0000000 0.3947270 0.0000000 0.6273750 0.0000000 0.0000000 1.0000000 O:DZP GFA Dunning PLUS LTR OPTIMIZED D-EXPONENTJACS,OP.CIT. 3 0 1 2 4 2 1 9 5 1 7816.5400000 1175.8200000 273.1880000 81.1696000 27.1836000 3.4136000 9.5322000 0.9398000 0.2846000 0.0020310 0.0000000 0.0000000 0.0000000 0.0154360 0.0000000 0.0000000 0.0000000 0.0737710 0.0000000 0.0000000 0.0000000 0.2476060 0.0000000 0.0000000 0.0000000 0.6118320 0.0000000 0.0000000 0.0000000 0.2412050 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 35.1832000 7.9040000 2.3051000 0.7171000 0.2137000 0.0195800 0.0000000 0.1241890 0.0000000 0.3947270 0.0000000 0.6273750 0.0000000 0.0000000 1.0000000 1.2110000 1.0000000 B:DZP MU DUNNING DZ JCP 53,2823(1970)+D EXP=0.386,RPB, JACS 3 0 1 2 4 2 1 9 5 1 2788.4100000 419.0390000 96.4683000 28.0694000 9.3760000 1.3057000 3.4062000 0.3245000 0.1022000 0.0021220 0.0000000 0.0000000 0.0000000 0.0161710 0.0000000 0.0000000 0.0000000 0.0783560 0.0000000 0.0000000 0.0000000 0.2632500 0.0000000 0.0000000 0.0000000 0.5967290 0.0000000 0.0000000 0.0000000 0.2303970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 11.3413000 2.4360000 0.6836000 0.2134000 0.0701000 0.0179870 0.0000000 0.1103390 0.0000000 0.3831110 0.0000000 0.6478600 0.0000000 0.0000000 1.0000000 0.3860000 1.0000000 SI:DZ GWT DUNNING AND HAY DZ 2 0 1 6 4 12 8 26740.0000000 4076.0000000 953.3000000 274.6000000 90.6800000 90.6800000 33.5300000 13.4600000 4.0510000 1.4840000 0.2704000 0.0993200 0.0025830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0192370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0938430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3412350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6416750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1214390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6531430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2776240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 163.7000000 38.3500000 12.0200000 4.1850000 4.1850000 1.4830000 0.3350000 0.0969900 0.0114980 0.0000000 0.0000000 0.0000000 0.0777260 0.0000000 0.0000000 0.0000000 0.2635950 0.0000000 0.0000000 0.0000000 0.7582690 0.0000000 0.0000000 0.0000000 0.0000000 -1.1730450 0.0000000 0.0000000 0.0000000 1.4383350 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 SI:DZP GWT DUNNING DZ PLUS HUZINAGA P 3 0 1 2 6 4 1 12 8 1 26740.0000000 4076.0000000 953.3000000 274.6000000 90.6800000 90.6800000 33.5300000 13.4600000 4.0510000 1.4840000 0.2704000 0.0993200 0.0025830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0192370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0938430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3412350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6416750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1214390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6531430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2776240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 163.7000000 38.3500000 12.0200000 4.1850000 4.1850000 1.4830000 0.3350000 0.0969900 0.0114980 0.0000000 0.0000000 0.0000000 0.0777260 0.0000000 0.0000000 0.0000000 0.2635950 0.0000000 0.0000000 0.0000000 0.7582690 0.0000000 0.0000000 0.0000000 0.0000000 -1.1730450 0.0000000 0.0000000 0.0000000 1.4383350 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.2800000 1.0000000 NA:DZ GBF MCLEAN CHANDLER IBM REPORT RJ2665 1979 2 0 1 6 4 13 8 36166.4200000 5372.5800000 1213.2100000 339.6200000 109.5500000 38.7770000 38.7770000 14.5760000 5.2699000 1.8278000 0.6199000 0.0572000 0.0240000 0.0010320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0080710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0421290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1697890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5146180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3798210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3747610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5757680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1129350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 146.3200000 34.1770000 10.5710000 3.6908000 1.3194000 0.4636000 0.0690000 0.0209000 0.0062790 0.0000000 0.0000000 0.0000000 0.0456060 0.0000000 0.0000000 0.0000000 0.1824940 0.0000000 0.0000000 0.0000000 0.4146240 0.0000000 0.0000000 0.0000000 0.5276630 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 LI:DZP GBF LI DZ + D FUNCT ENERGY OPTIMIZED BY GBF 3 0 1 2 4 2 1 9 4 1 921.3000000 138.7000000 31.9400000 9.3530000 3.1580000 1.1570000 0.4446000 0.0766600 0.0286400 0.0013670 0.0000000 0.0000000 0.0000000 0.0104250 0.0000000 0.0000000 0.0000000 0.0498590 0.0000000 0.0000000 0.0000000 0.1607010 0.0000000 0.0000000 0.0000000 0.3446040 0.0000000 0.0000000 0.0000000 0.4251970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.4880000 0.2667000 0.0720100 0.0237000 0.0387700 0.0000000 0.2362570 0.0000000 0.8304480 0.0000000 0.0000000 1.0000000 0.7000000 1.0000000 NA:DZP GBF NA DZ + D FUNCTION ENERGY OPTIMIZED BY GBF 3 0 1 2 6 4 1 13 8 1 36166.4200000 5372.5800000 1213.2100000 339.6200000 109.5500000 38.7770000 38.7770000 14.5760000 5.2699000 1.8278000 0.6199000 0.0572000 0.0240000 0.0010320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0080710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0421290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1697890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5146180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3798210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3747610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5757680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1129350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 146.3200000 34.1770000 10.5710000 3.6908000 1.3194000 0.4636000 0.0690000 0.0209000 0.0062790 0.0000000 0.0000000 0.0000000 0.0456060 0.0000000 0.0000000 0.0000000 0.1824940 0.0000000 0.0000000 0.0000000 0.4146240 0.0000000 0.0000000 0.0000000 0.5276630 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.9000000 1.0000000 N:TZ2P JG DUNNING [5S3P] set with two d exponents (contraction 2, 1) 3 0 1 2 5 3 2 11 6 3 13520.0000000 1999.0000000 440.0000000 120.9000000 38.4700000 13.4600000 13.4600000 4.9930000 1.5690000 0.5800000 0.1923000 0.0007600 0.0000000 0.0000000 0.0000000 0.0000000 0.0060760 0.0000000 0.0000000 0.0000000 0.0000000 0.0328470 0.0000000 0.0000000 0.0000000 0.0000000 0.1323960 0.0000000 0.0000000 0.0000000 0.0000000 0.3932610 0.0000000 0.0000000 0.0000000 0.0000000 0.5463390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2520360 0.0000000 0.0000000 0.0000000 0.0000000 0.7793850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 35.9100000 8.4800000 2.7060000 0.9921000 0.3727000 0.1346000 0.0169160 0.0000000 0.0000000 0.1022000 0.0000000 0.0000000 0.3381340 0.0000000 0.0000000 0.6692810 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2.1611000 0.6401000 0.5300000 0.3578510 0.0000000 0.7595610 0.0000000 0.0000000 1.0000000 O:TZ2P JG Dunning [5S3P] set with two d exponent (contraction 2, 1) 3 0 1 2 5 3 2 11 6 3 18050.0000000 2660.0000000 585.7000000 160.9000000 51.1600000 17.9000000 17.9000000 6.6390000 2.0770000 0.7736000 0.2558000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0060660 0.0000000 0.0000000 0.0000000 0.0000000 0.0327820 0.0000000 0.0000000 0.0000000 0.0000000 0.1326090 0.0000000 0.0000000 0.0000000 0.0000000 0.3968390 0.0000000 0.0000000 0.0000000 0.0000000 0.5425720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2624900 0.0000000 0.0000000 0.0000000 0.0000000 0.7698280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 49.8300000 11.4900000 3.6090000 1.3210000 0.4821000 0.1651000 0.0163580 0.0000000 0.0000000 0.1064530 0.0000000 0.0000000 0.3493020 0.0000000 0.0000000 0.6571830 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2.8282000 0.8377000 0.6700000 0.3578510 0.0000000 0.7595610 0.0000000 0.0000000 1.0000000 C:TZ2P JG DUNNING [5S3P] set with two d exponents (contraction 2, 1) 3 0 1 2 5 3 2 11 6 3 9471.0000000 1398.0000000 307.5000000 84.5400000 26.9100000 9.4090000 9.4090000 3.5000000 1.0680000 0.4002000 0.1351000 0.0007760 0.0000000 0.0000000 0.0000000 0.0000000 0.0062180 0.0000000 0.0000000 0.0000000 0.0000000 0.0335750 0.0000000 0.0000000 0.0000000 0.0000000 0.1342780 0.0000000 0.0000000 0.0000000 0.0000000 0.3936680 0.0000000 0.0000000 0.0000000 0.0000000 0.5441690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2480750 0.0000000 0.0000000 0.0000000 0.0000000 0.7828440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 25.3700000 5.7760000 1.7870000 0.6577000 0.2480000 0.0910600 0.0162950 0.0000000 0.0000000 0.1020980 0.0000000 0.0000000 0.3402280 0.0000000 0.0000000 0.6682690 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.3751000 0.4073000 0.3400000 0.3578510 0.0000000 0.7595610 0.0000000 0.0000000 1.0000000 F:TZ2P JG DUNNING [5S3P] set with two d exponents (not optimized)(contraction 2, 1) 3 0 1 2 5 3 2 11 6 3 23340.0000000 3431.0000000 757.7000000 209.2000000 66.7000000 23.3700000 23.3700000 8.6240000 2.6920000 1.0090000 0.3312000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0060810 0.0000000 0.0000000 0.0000000 0.0000000 0.0326360 0.0000000 0.0000000 0.0000000 0.0000000 0.1317040 0.0000000 0.0000000 0.0000000 0.0000000 0.3962400 0.0000000 0.0000000 0.0000000 0.0000000 0.5436720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2648930 0.0000000 0.0000000 0.0000000 0.0000000 0.7679250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 65.6600000 15.2200000 4.7880000 1.7320000 0.6206000 0.2070000 0.0160370 0.0000000 0.0000000 0.1056970 0.0000000 0.0000000 0.3502270 0.0000000 0.0000000 0.6581950 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 3.5700000 1.0575000 0.7000000 0.3578510 0.0000000 0.7595610 0.0000000 0.0000000 1.0000000 B:TZ2P JG DUNNING [5S3P] set with two d exponents (contraction 2, 1) 3 0 1 2 5 3 2 11 6 3 6250.0000000 916.1000000 202.2000000 55.8300000 17.8600000 6.2530000 6.2530000 2.3120000 0.6824000 0.2604000 0.0894000 0.0007980 0.0000000 0.0000000 0.0000000 0.0000000 0.0064100 0.0000000 0.0000000 0.0000000 0.0000000 0.0342990 0.0000000 0.0000000 0.0000000 0.0000000 0.1354870 0.0000000 0.0000000 0.0000000 0.0000000 0.3885320 0.0000000 0.0000000 0.0000000 0.0000000 0.5477580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2326430 0.0000000 0.0000000 0.0000000 0.0000000 0.7972190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 15.4600000 3.4830000 1.0660000 0.3928000 0.1503000 0.0572200 0.0168220 0.0000000 0.0000000 0.1008780 0.0000000 0.0000000 0.3368950 0.0000000 0.0000000 0.6723170 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0414000 0.3085000 0.2950000 0.3578510 0.0000000 0.7595610 0.0000000 0.0000000 1.0000000 H:TZ2P JG DUNNING [5S3P] set with two p exponents (contraction 2, 1) 2 0 1 3 2 5 3 74.6900000 11.2300000 2.5460000 0.7130000 0.2249000 0.0253740 0.0000000 0.0000000 0.1896840 0.0000000 0.0000000 0.8529330 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.2203000 0.2839000 0.2600000 0.3256400 0.0000000 0.7853860 0.0000000 0.0000000 1.0000000 CL:TZ2P JFS EXTENDED MC (6421) BASIS W/ DIF. D AND STO-2G FIT TO MOST COMPACT D. 3 0 1 2 6 5 2 13 10 2 124.5380000 339.9100000 1030.8600000 3619.7000000 15872.0000000 105818.8000000 20.8060000 49.5140000 124.5380000 6.4648000 2.5254000 0.5378000 0.1935000 0.5812210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3652300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1180100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0296760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0057430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2901430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6228810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1375480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 6.5995000 16.6120000 44.7950000 139.8500000 589.7800000 6.5995000 2.7141000 0.9528000 0.3580000 0.1250000 0.7268110 0.0000000 0.0000000 0.0000000 0.0000000 0.2623150 0.0000000 0.0000000 0.0000000 0.0000000 0.0959160 0.0000000 0.0000000 0.0000000 0.0000000 0.0215360 0.0000000 0.0000000 0.0000000 0.0000000 0.0027600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.5649240 0.0000000 0.0000000 0.0000000 0.0000000 1.4957780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0720000 0.3570000 1.0000000 0.0000000 0.0000000 1.0000000 B:PVDZ JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP 3 0 1 2 3 2 1 9 4 1 4570.0000000 685.9000000 156.5000000 44.4700000 14.4800000 5.1310000 1.8980000 0.3329000 0.1043000 0.0006960 -0.0001390 0.0000000 0.0053530 -0.0010970 0.0000000 0.0271340 -0.0054440 0.0000000 0.1013800 -0.0219160 0.0000000 0.2720550 -0.0597510 0.0000000 0.4484030 -0.1387320 0.0000000 0.2901230 -0.1314820 0.0000000 0.0143220 0.5395260 0.0000000 -0.0034860 0.5807740 1.0000000 6.0010000 1.2410000 0.3364000 0.0953800 0.0354810 0.0000000 0.1980720 0.0000000 0.5052300 0.0000000 0.4794990 1.0000000 0.3430000 1.0000000 B:PVTZ JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP 4 0 1 2 3 4 3 2 1 10 5 2 1 5473.0000000 820.9000000 186.8000000 52.8300000 17.0800000 5.9990000 2.2080000 0.5879000 0.2415000 0.0861000 0.0005550 -0.0001120 0.0000000 0.0000000 0.0042910 -0.0008680 0.0000000 0.0000000 0.0219490 -0.0044840 0.0000000 0.0000000 0.0844410 -0.0176830 0.0000000 0.0000000 0.2385570 -0.0536390 0.0000000 0.0000000 0.4350720 -0.1190050 0.0000000 0.0000000 0.3419550 -0.1658240 0.0000000 0.0000000 0.0368560 0.1201070 1.0000000 0.0000000 -0.0095450 0.5959810 0.0000000 0.0000000 0.0023680 0.4110210 0.0000000 1.0000000 12.0500000 2.6130000 0.7475000 0.2385000 0.0769800 0.0131180 0.0000000 0.0000000 0.0798960 0.0000000 0.0000000 0.2772750 0.0000000 0.0000000 0.5042700 1.0000000 0.0000000 0.3536800 0.0000000 1.0000000 0.6610000 0.1990000 1.0000000 0.0000000 0.0000000 1.0000000 0.4900000 1.0000000 B:PVQZ JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP 5 0 1 2 3 4 5 4 3 2 1 12 6 3 2 1 23870.0000000 3575.0000000 812.8000000 229.7000000 74.6900000 26.8100000 10.3200000 4.1780000 1.7270000 0.4704000 0.1896000 0.0739400 0.0000880 -0.0000180 0.0000000 0.0000000 0.0000000 0.0006870 -0.0001390 0.0000000 0.0000000 0.0000000 0.0036000 -0.0007250 0.0000000 0.0000000 0.0000000 0.0149490 -0.0030630 0.0000000 0.0000000 0.0000000 0.0514350 -0.0105810 0.0000000 0.0000000 0.0000000 0.1433020 -0.0313650 0.0000000 0.0000000 0.0000000 0.3009350 -0.0710120 0.0000000 0.0000000 0.0000000 0.4035260 -0.1321030 0.0000000 0.0000000 0.0000000 0.2253400 -0.1230720 0.0000000 0.0000000 0.0000000 0.0154070 0.2618190 1.0000000 0.0000000 0.0000000 -0.0039550 0.5866620 0.0000000 1.0000000 0.0000000 0.0011240 0.2904940 0.0000000 0.0000000 1.0000000 22.2600000 5.0580000 1.4870000 0.5071000 0.1812000 0.0646300 0.0050950 0.0000000 0.0000000 0.0000000 0.0332060 0.0000000 0.0000000 0.0000000 0.1323140 0.0000000 0.0000000 0.0000000 0.3318180 1.0000000 0.0000000 0.0000000 0.4720630 0.0000000 1.0000000 0.0000000 0.2579790 0.0000000 0.0000000 1.0000000 1.1100000 0.4020000 0.1450000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.8820000 0.3110000 1.0000000 0.0000000 0.0000000 1.0000000 0.6730000 1.0000000 C:PVDZ JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP 3 0 1 2 3 2 1 9 4 1 6665.0000000 1000.0000000 228.0000000 64.7100000 21.0600000 7.4950000 2.7970000 0.5215000 0.1596000 0.0006920 -0.0001460 0.0000000 0.0053290 -0.0011540 0.0000000 0.0270770 -0.0057250 0.0000000 0.1017180 -0.0233120 0.0000000 0.2747400 -0.0639550 0.0000000 0.4485640 -0.1499810 0.0000000 0.2850740 -0.1272620 0.0000000 0.0152040 0.5445290 0.0000000 -0.0031910 0.5804960 1.0000000 9.4390000 2.0020000 0.5456000 0.1517000 0.0381090 0.0000000 0.2094800 0.0000000 0.5085570 0.0000000 0.4688420 1.0000000 0.5500000 1.0000000 C:PVTZ JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP 4 0 1 2 3 4 3 2 1 10 5 2 1 8236.0000000 1235.0000000 280.8000000 79.2700000 25.5900000 8.9970000 3.3190000 0.9059000 0.3643000 0.1285000 0.0005310 -0.0001130 0.0000000 0.0000000 0.0041080 -0.0008780 0.0000000 0.0000000 0.0210870 -0.0045400 0.0000000 0.0000000 0.0818530 -0.0181330 0.0000000 0.0000000 0.2348170 -0.0557600 0.0000000 0.0000000 0.4344010 -0.1268950 0.0000000 0.0000000 0.3461290 -0.1703520 0.0000000 0.0000000 0.0393780 0.1403820 1.0000000 0.0000000 -0.0089830 0.5986840 0.0000000 0.0000000 0.0023850 0.3953890 0.0000000 1.0000000 18.7100000 4.1330000 1.2000000 0.3827000 0.1209000 0.0140310 0.0000000 0.0000000 0.0868660 0.0000000 0.0000000 0.2902160 0.0000000 0.0000000 0.5010080 1.0000000 0.0000000 0.3434060 0.0000000 1.0000000 1.0970000 0.3180000 1.0000000 0.0000000 0.0000000 1.0000000 0.7610000 1.0000000 C:PVQZ JFS DUNNING CORRELATION 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.00000000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .2550000 .5290000 1.0960000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .4630000 1.0710000 1.00000000 .00000000 .00000000 1.00000000 .8720000 1.00000000 CL:PV5Z JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP 6 0 1 2 3 4 5 7 6 4 3 2 1 20 12 4 3 2 1 6410000.000000959600.0000000218300.0000000 61810.0000000 20140.0000000 7264.000000 2832.0000000 1175.0000000 512.6000000 233.0000000 109.500000 52.8600000 25.8400000 12.1700000 6.0300000 3.012000 1.5110000 .6604000 .2926000 .1254000 .00000181 -.00000051 .00000015 .00000000 .00000000 .00000000 .00000000 .00001411 -.00000396 .00000120 .00000000 .00000000 .00000000 .00000000 .00007424 -.00002081 .00000630 .00000000 .00000000 .00000000 .00000000 .00031413 -.00008812 .00002664 .00000000 .00000000 .00000000 .00000000 .00114642 -.00032174 .00009742 .00000000 .00000000 .00000000 .00000000 .00373888 -.00105277 .00031836 .00000000 .00000000 .00000000 .00000000 .01109460 -.00314183 .00095238 .00000000 .00000000 .00000000 .00000000 .03011520 -.00866363 .00262430 .00000000 .00000000 .00000000 .00000000 .07391450 -.02193530 .00668160 .00000000 .00000000 .00000000 .00000000 .15825800 -.05025840 .01535950 .00000000 .00000000 .00000000 .00000000 .27475300 -.09954140 .03094320 .00000000 .00000000 .00000000 .00000000 .33406600 -.15764700 .05006380 .00000000 .00000000 .00000000 .00000000 .21758900 -.14602400 .04897820 .00000000 .00000000 .00000000 .00000000 .04572780 .06922300 -.02608070 .00000000 .00000000 .00000000 .00000000 -.00013474 .43041200 -.17842600 .00000000 .00000000 .00000000 .00000000 .00163933 .49080200 -.33232400 .00000000 .00000000 .00000000 .00000000 -.00052221 .15839000 -.13200800 1.00000000 .00000000 .00000000 .00000000 .00018065 .00839885 .44055600 .00000000 1.00000000 .00000000 .00000000 -.00009993 .00076848 .61189100 .00000000 .00000000 1.00000000 .00000000 .00001922 .00022715 .19317200 .00000000 .00000000 .00000000 1.00000000 2548.0000000 603.7000000 195.6000000 74.1500000 30.9400000 13.6900000 6.2290000 2.8780000 1.2820000 .5641000 .2348000 .0931200 .00023570 -.00006354 .00000000 .00000000 .00000000 .00000000 .00205158 -.00055326 .00000000 .00000000 .00000000 .00000000 .01115430 -.00302795 .00000000 .00000000 .00000000 .00000000 .04398160 -.01206500 .00000000 .00000000 .00000000 .00000000 .12999400 -.03663480 .00000000 .00000000 .00000000 .00000000 .27295900 -.07907640 .00000000 .00000000 .00000000 .00000000 .38369000 -.11742200 .00000000 .00000000 .00000000 .00000000 .29187000 -.08609430 .00000000 .00000000 .00000000 .00000000 .07044640 .14030800 1.00000000 .00000000 .00000000 .00000000 .00128761 .42233600 .00000000 1.00000000 .00000000 .00000000 .00182623 .44636300 .00000000 .00000000 1.00000000 .00000000 .00001990 .16663400 .00000000 .00000000 .00000000 1.00000000 .2500000 .6180000 1.5290000 3.7810000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .3200000 .6560000 1.3450000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .5560000 1.3020000 1.00000000 .00000000 .00000000 1.00000000 1.0530000 1.00000000 AR:PV5Z JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP 6 0 1 2 3 4 5 7 6 4 3 2 1 20 12 4 3 2 1 7401000.0000001108000.000000252100.0000000 71380.0000000 23260.0000000 8390.000000 3271.0000000 1357.0000000 592.0000000 269.1000000 126.500000 61.0300000 29.8600000 14.1700000 7.0220000 3.511000 1.7580000 .7841000 .3480000 .1491000 .00000175 -.00000052 .00000000 .00000000 .00000000 .00000000 .00000000 .00001361 -.00000405 .00000002 .00000000 .00000000 .00000000 .00000000 .00007163 -.00002130 .00000010 .00000000 .00000000 .00000000 .00000000 .00030304 -.00009017 .00000038 .00000000 .00000000 .00000000 .00000000 .00110610 -.00032937 .00000151 .00000000 .00000000 .00000000 .00000000 .00360679 -.00107715 .00000459 .00000000 .00000000 .00000000 .00000000 .01071340 -.00321892 .00001550 .00000000 .00000000 .00000000 .00000000 .02910740 -.00887845 .00004067 .00000000 .00000000 .00000000 .00000000 .07166170 -.02255450 .00013134 .00000000 .00000000 .00000000 .00000000 .15414400 -.05184530 .00033268 .00000000 .00000000 .00000000 .00000000 .27042300 -.10372200 .00106670 .00000000 .00000000 .00000000 .00000000 .33486200 -.16659500 .00257210 .00000000 .00000000 .00000000 .00000000 .22434700 -.16016500 .00483584 .00000000 .00000000 .00000000 .00000000 .05000810 .06236540 -.00385728 .00000000 .00000000 .00000000 .00000000 .00014973 .46553400 -.04761250 .00000000 .00000000 .00000000 .00000000 .00210369 .58156400 -.18295700 .00000000 .00000000 .00000000 .00000000 -.00041073 .19136900 -.07328200 1.00000000 .00000000 .00000000 .00000000 -.00088862 -.12856600 .43482200 .00000000 1.00000000 .00000000 .00000000 -.00156236 -.18321600 .58171100 .00000000 .00000000 1.00000000 .00000000 -.00042684 -.05662660 .17937300 .00000000 .00000000 .00000000 1.00000000 2927.0000000 693.5000000 224.7000000 85.1700000 35.5300000 15.7300000 7.1650000 3.3220000 1.4780000 .6552000 .2751000 .1097000 .00018834 -.00015021 .00000000 .00000000 .00000000 .00000000 .00164288 -.00130928 .00000000 .00000000 .00000000 .00000000 .00894893 -.00716501 .00000000 .00000000 .00000000 .00000000 .03551110 -.02857230 .00000000 .00000000 .00000000 .00000000 .10514700 -.08601580 .00000000 .00000000 .00000000 .00000000 .22155200 -.18399600 .00000000 .00000000 .00000000 .00000000 .30841200 -.26584400 .00000000 .00000000 .00000000 .00000000 .23220300 -.18874100 .00000000 .00000000 .00000000 .00000000 .12447800 .12537800 1.00000000 .00000000 .00000000 .00000000 .16831000 .39724600 .00000000 1.00000000 .00000000 .00000000 .16829200 .39465800 .00000000 .00000000 1.00000000 .00000000 .05979810 .14191700 .00000000 .00000000 .00000000 1.00000000 .3090000 .7700000 1.9170000 4.7760000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 .00000000 1.00000000 .4080000 .8250000 1.6680000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .6650000 1.5620000 1.00000000 .00000000 .00000000 1.00000000 1.2640000 1.00000000 NE:PVDZ JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP 3 0 1 2 3 2 1 9 4 1 17880.0000000 2683.0000000 611.5000000 173.5000000 56.6400000 20.4200000 7.8100000 1.6530000 .4869000 .00073800 -.00017200 .00000000 .00567700 -.00135700 .00000000 .02888300 -.00673700 .00000000 .10854000 -.02766300 .00000000 .29090700 -.07620800 .00000000 .44832400 -.17522700 .00000000 .25802600 -.10703800 .00000000 .01506300 .56705000 .00000000 -.00210000 .56521600 1.00000000 28.3900000 6.2700000 1.6950000 .4317000 .04608700 .00000000 .24018100 .00000000 .50874400 .00000000 .45566000 1.00000000 2.2020000 1.00000000 NE:AUG-PVDZ JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP 3 0 1 2 4 3 2 10 5 2 17880.0000000 2683.0000000 611.5000000 173.5000000 56.6400000 20.4200000 7.8100000 1.6530000 .4869000 0.1230000 .00073800 -.00017200 .00000000 .00567700 -.00135700 .00000000 .02888300 -.00673700 .00000000 .10854000 -.02766300 .00000000 .29090700 -.07620800 .00000000 .44832400 -.17522700 .00000000 .25802600 -.10703800 .00000000 .01506300 .56705000 .00000000 -.00210000 .56521600 1.00000000 .00000000 .00000000 .00000000 1.00000000 28.3900000 6.2700000 1.6950000 .4317000 0.106400 .04608700 .00000000 .24018100 .00000000 .50874400 .00000000 .45566000 1.00000000 .00000000 .00000000 1.00000000 2.2020000 0.63100 1.00000000 .00000000 1.00000000 NE:PVTZ JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP 4 0 1 2 3 4 3 2 1 10 5 2 1 24350.0000000 3650.0000000 829.6000000 234.0000000 75.6100000 26.7300000 9.9270000 2.8360000 1.1020000 .3782000 .00050200 -.00011800 .00000000 .00000000 .00388100 -.00091500 .00000000 .00000000 .01999700 -.00473700 .00000000 .00000000 .07841800 -.01923300 .00000000 .00000000 .22967600 -.06036900 .00000000 .00000000 .43272200 -.14250800 .00000000 .00000000 .35064200 -.17771000 .00000000 .00000000 .04391100 .17735200 1.00000000 .00000000 -.00764500 .60583600 .00000000 .00000000 .00237500 .36510900 .00000000 1.00000000 54.7000000 12.4300000 3.6790000 1.1430000 .3300000 .01715100 .00000000 .00000000 .10765600 .00000000 .00000000 .32168100 .00000000 .00000000 .48523200 1.00000000 .00000000 .33258400 .00000000 1.00000000 4.0140000 1.0960000 1.00000000 .00000000 .00000000 1.00000000 2.5440000 1.00000000 NE:PVQZ JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP 5 0 1 2 3 4 5 4 3 2 1 0 12 6 3 2 1 0 99920.0000000 14960.0000000 3399.0000000 958.9000000 311.2000000 111.7000000 43.3200000 17.8000000 7.5030000 2.3370000 .9001000 .3301000 .00008600 -.00002000 .00000000 .00000000 .00000000 .00066900 -.00015800 .00000000 .00000000 .00000000 .00351800 -.00082400 .00000000 .00000000 .00000000 .01466700 -.00350000 .00000000 .00000000 .00000000 .05096200 -.01223300 .00000000 .00000000 .00000000 .14374400 -.03701700 .00000000 .00000000 .00000000 .30456200 -.08611300 .00000000 .00000000 .00000000 .40010500 -.15838100 .00000000 .00000000 .00000000 .21864400 -.11428800 .00000000 .00000000 .00000000 .01866400 .29819100 1.00000000 .00000000 .00000000 -.00216700 .58578400 .00000000 1.00000000 .00000000 .00095100 .27246700 .00000000 .00000000 1.00000000 99.6800000 23.1500000 7.1080000 2.4410000 .8339000 .2662000 .00656600 .00000000 .00000000 .00000000 .04597900 .00000000 .00000000 .00000000 .17341900 .00000000 .00000000 .00000000 .36457100 1.00000000 .00000000 .00000000 .43818500 .00000000 1.00000000 .00000000 .24168000 .00000000 .00000000 1.00000000 6.4710000 2.2130000 .7470000 1.00000000 .00000000 .00000000 .00000000 1.00000000 .00000000 .00000000 .00000000 1.00000000 4.6570000 1.5240000 1.00000000 .00000000 .00000000 1.00000000 2.9830000 1.00000000 ------------------------------------------------ THE CORRELATION CONSISTENT BASIS SET FTP LIBRARY ------------------------------------------------ The files in this directory contain the correlation consistent basis sets for H, He, B-Ne, and Al-Ar broken down by basis set quality (size). Each file contains extra information useful for benchmarking (note: spherical harmonic rather than cartesian forms were used). In publications please use the designations which we have assigned to each level of basis set; this will minimize confusion. We also identify the cc-pVDZ, cc-pVTZ, cc-pVQZ, and cc-pV5Z series as the "standard sets" and refer to the group as cc-pVXZ sets. The series aug-cc-pVDZ, aug-cc-pVTZ, aug-cc-pVQZ, and aug-cc-pV5Z are the "augmented sets" or aug-cc-pVXZ sets. The citations are: (1) T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). [cc-pVXZ (X=D,T,Q) basis sets for hydrogen and the first row atoms B-Ne] (2) R.A. Kendall, T.H. Dunning, Jr., and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992). [aug-cc-pVXZ (X=D,T,Q) basis sets for H and B-Ne] (3) D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993). [cc-pVXZ and aug-cc-pVXZ (X=D,T,Q) sets for the second row atoms Al-Ar] (4) D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr. (unpublished). [cc-pVXZ (X=D,T,Q) basis sets for helium; cc-pV5Z and aug-cc-pV5Z basis sets for H, B-Ne, and Al-Ar] Please report any problems to David Feller (d3e102@pnlg.pnl.gov). F:qzp quadruple zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 3 2 1 2 1 1 6 3 2 4 2 1 1 48666.4375240 7293.7458716 1659.8356438 469.6475330 152.4514378 53.9733279 .0001949 .0000000 .0000000 .0000000 .0000000 .0000000 .0015118 .0000000 .0000000 .0000000 .0000000 .0000000 .0078828 .0000000 .0000000 .0000000 .0000000 .0000000 .0323527 .0000000 .0000000 .0000000 .0000000 .0000000 .1086657 .0000000 .0000000 .0000000 .0000000 .0000000 .2894814 .0000000 .0000000 .0000000 .0000000 .0000000 20.0175861 7.5598266 1.9766590 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .8000374 .2873812 1.0000000 .0000000 .0000000 1.0000000 140.9874787 33.1536851 10.3567257 3.7179530 .0025094 .0000000 .0000000 .0000000 .0189023 .0000000 .0000000 .0000000 .0818660 .0000000 .0000000 .0000000 .2250231 .0000000 .0000000 .0000000 1.4016765 .5191164 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1822805 1.0000000 1.4000000 1.0000000 F:qz2p quadruple zeta basis plus double polarization (Ahlrichs) 8 0 0 0 1 1 1 2 2 1 3 2 1 2 1 1 1 6 3 2 4 2 1 1 1 48666.4375240 7293.7458716 1659.8356438 469.6475330 152.4514378 53.9733279 .0001949 .0000000 .0000000 .0000000 .0000000 .0000000 .0015118 .0000000 .0000000 .0000000 .0000000 .0000000 .0078828 .0000000 .0000000 .0000000 .0000000 .0000000 .0323527 .0000000 .0000000 .0000000 .0000000 .0000000 .1086657 .0000000 .0000000 .0000000 .0000000 .0000000 .2894814 .0000000 .0000000 .0000000 .0000000 .0000000 20.0175861 7.5598266 1.9766590 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .8000374 .2873812 1.0000000 .0000000 .0000000 1.0000000 140.9874787 33.1536851 10.3567257 3.7179530 .0025094 .0000000 .0000000 .0000000 .0189023 .0000000 .0000000 .0000000 .0818660 .0000000 .0000000 .0000000 .2250231 .0000000 .0000000 .0000000 1.4016765 .5191164 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1822805 1.0000000 0.81000000 1.0000000 2.420000 1.0000000 F:qz2p1f quadruple zeta basis plus double polarization plus f-function (Ahlrichs) 9 0 0 0 1 1 1 2 2 3 1 3 2 1 2 1 1 1 1 6 3 2 4 2 1 1 1 1 48666.4375240 7293.7458716 1659.8356438 469.6475330 152.4514378 53.9733279 .0001949 .0000000 .0000000 .0000000 .0000000 .0000000 .0015118 .0000000 .0000000 .0000000 .0000000 .0000000 .0078828 .0000000 .0000000 .0000000 .0000000 .0000000 .0323527 .0000000 .0000000 .0000000 .0000000 .0000000 .1086657 .0000000 .0000000 .0000000 .0000000 .0000000 .2894814 .0000000 .0000000 .0000000 .0000000 .0000000 20.0175861 7.5598266 1.9766590 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .8000374 .2873812 1.0000000 .0000000 .0000000 1.0000000 140.9874787 33.1536851 10.3567257 3.7179530 .0025094 .0000000 .0000000 .0000000 .0189023 .0000000 .0000000 .0000000 .0818660 .0000000 .0000000 .0000000 .2250231 .0000000 .0000000 .0000000 1.4016765 .5191164 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1822805 1.0000000 0.81000000 1.0000000 2.420000 1.0000000 1.917 1.0000000 H:dz double zeta (4s primitive set) (Ahlrichs basis) 1 0 2 4 13.0107010 1.9622572 .4445380 .1219496 .0196822 .0000000 .1379652 .0000000 .4783193 .0000000 .0000000 1.0000000 H:dzp double zeta (4s primitive set) plus polarization (Ahlrichs basis) 2 0 1 2 1 4 1 13.0107010 1.9622572 .4445380 .1219496 .0196822 .0000000 .1379652 .0000000 .4783193 .0000000 .0000000 1.0000000 .8000000 1.0000000 H:tzplarge triple zeta (6s primitive set) plus polarization (Ahlrichs basis) 3 0 0 1 1 2 1 4 2 1 82.9215680 12.4523920 2.8330483 .8000088 .0019976 .0000000 .0000000 .0152814 .0000000 .0000000 .0753053 .0000000 .0000000 .2563241 .0000000 .0000000 .2585944 .0899689 .4976256 .0000000 .0000000 .2967690 .8000000 1.0000000 H:tz2plarge triple zeta (6s primitive set) plus double polarization (Ahlrichs basis) 4 0 0 1 1 1 2 1 1 4 2 1 1 82.9215680 12.4523920 2.8330483 .8000088 .0019976 .0000000 .0000000 .0152814 .0000000 .0000000 .0753053 .0000000 .0000000 .2563241 .0000000 .0000000 .2585944 .0899689 .4976256 .0000000 .0000000 .2967690 .4600000 1.0000000 1.39000000 1.0000000 H:tzp triple zeta plus polariation (Ahlrichs) 3 0 0 1 1 2 1 3 2 1 34.0613410 5.1235746 1.1646626 .0060252 .0000000 .0000000 .0450211 .0000000 .0000000 .2018973 .0000000 .0000000 .3272304 .1030724 1.0000000 .0000000 .0000000 1.0000000 .80000000 1.0000000 H:TZP2 5s Huzinaga in Dunning contraction, corr.cons. d-Exp. C. Heinemann 3 0 0 1 1 2 1 3 2 1 33.6400000 5.0580000 1.1470000 .0253740 .0000000 .0000000 .1896840 .0000000 .0000000 .8529330 .0000000 .0000000 .3211000 .1013000 1.0000000 .0000000 .0000000 1.0000000 .72700000 1.0000000 H:tz2p triple zeta plus double polariation (Ahlrichs) 4 0 0 1 1 1 2 1 1 3 2 1 1 34.0613410 5.1235746 1.1646626 .0060252 .0000000 .0000000 .0450211 .0000000 .0000000 .2018973 .0000000 .0000000 .3272304 .1030724 1.0000000 .0000000 .0000000 1.0000000 .4600000 1.0000000 1.39000000 1.0000000 H:qzp quadruple zeta (7s primitive set) plus polarization (Ahlrichs basis) 4 0 0 0 1 1 2 1 1 4 2 1 1 190.69169 28.605532 6.5095943 1.8412455 .0007082 .0054679 .0279666 .10764538 .59853725 .21397624 .2988971 .0000000 .0000000 .4740680 .080316286 1.000000 .8000000 1.0000000 H:qz2p quadruple zeta (7s primitive set) plus double polarization (Ahlrichs basis) 5 0 0 0 1 1 1 2 1 1 1 4 2 1 1 1 190.69169 28.605532 6.5095943 1.8412455 .0007082 .0054679 .0279666 .10764538 .59853725 .21397624 .2988971 .0000000 .0000000 .4740680 .080316286 1.000000 .4600000 1.0000000 1.39000000 1.0000000 C:qzp quadruple zeta plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 3 2 1 2 1 1 6 3 2 4 2 1 1 19841.3209220 2973.8160397 676.7627346 191.5065286 62.1831346 22.0160682 .0002047 .0000000 .0000000 .0000000 .0000000 .0000000 .0015876 .0000000 .0000000 .0000000 .0000000 .0000000 .0082676 .0000000 .0000000 .0000000 .0000000 .0000000 .0337758 .0000000 .0000000 .0000000 .0000000 .0000000 .1118539 .0000000 .0000000 .0000000 .0000000 .0000000 .2892470 .0000000 .0000000 .0000000 .0000000 .0000000 8.1594761 3.0814906 .7549394 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3154547 .1184049 1.0000000 .0000000 .0000000 1.0000000 61.6429464 14.4467636 4.4418117 1.5716359 .0020797 .0000000 .0000000 .0000000 .0152082 .0000000 .0000000 .0000000 .0652104 .0000000 .0000000 .0000000 .1944082 .0000000 .0000000 .0000000 .5978321 .2301392 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0866295 1.0000000 .8000000 1.0000000 C:qz2p quadruple zeta plus double polarization (Ahlrichs) 8 0 0 0 1 1 1 2 2 1 3 2 1 2 1 1 1 6 3 2 4 2 1 1 1 19841.3209220 2973.8160397 676.7627346 191.5065286 62.1831346 22.0160682 .0002047 .0000000 .0000000 .0000000 .0000000 .0000000 .0015876 .0000000 .0000000 .0000000 .0000000 .0000000 .0082676 .0000000 .0000000 .0000000 .0000000 .0000000 .0337758 .0000000 .0000000 .0000000 .0000000 .0000000 .1118539 .0000000 .0000000 .0000000 .0000000 .0000000 .2892470 .0000000 .0000000 .0000000 .0000000 .0000000 8.1594761 3.0814906 .7549394 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3154547 .1184049 1.0000000 .0000000 .0000000 1.0000000 61.6429464 14.4467636 4.4418117 1.5716359 .0020797 .0000000 .0000000 .0000000 .0152082 .0000000 .0000000 .0000000 .0652104 .0000000 .0000000 .0000000 .1944082 .0000000 .0000000 .0000000 .5978321 .2301392 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0866295 1.0000000 .4600000 1.0000000 1.390000 1.0000000 C:qz2p1f quadruple zeta plus double polarization plus f-function (Ahlrichs) 9 0 0 0 1 1 1 2 2 3 1 3 2 1 2 1 1 1 1 6 3 2 4 2 1 1 1 1 19841.3209220 2973.8160397 676.7627346 191.5065286 62.1831346 22.0160682 .0002047 .0000000 .0000000 .0000000 .0000000 .0000000 .0015876 .0000000 .0000000 .0000000 .0000000 .0000000 .0082676 .0000000 .0000000 .0000000 .0000000 .0000000 .0337758 .0000000 .0000000 .0000000 .0000000 .0000000 .1118539 .0000000 .0000000 .0000000 .0000000 .0000000 .2892470 .0000000 .0000000 .0000000 .0000000 .0000000 8.1594761 3.0814906 .7549394 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3154547 .1184049 1.0000000 .0000000 .0000000 1.0000000 61.6429464 14.4467636 4.4418117 1.5716359 .0020797 .0000000 .0000000 .0000000 .0152082 .0000000 .0000000 .0000000 .0652104 .0000000 .0000000 .0000000 .1944082 .0000000 .0000000 .0000000 .5978321 .2301392 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0866295 1.0000000 .4600000 1.0000000 1.390000 1.0000000 0.761 1.0000000 O:qzp quadruple zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 3 2 1 2 1 1 6 3 2 4 2 1 1 37657.2639730 5643.8432204 1284.3737405 363.4205887 117.9803749 41.7723582 .0001994 .0000000 .0000000 .0000000 .0000000 .0000000 .0015468 .0000000 .0000000 .0000000 .0000000 .0000000 .0080625 .0000000 .0000000 .0000000 .0000000 .0000000 .0330540 .0000000 .0000000 .0000000 .0000000 .0000000 .1106446 .0000000 .0000000 .0000000 .0000000 .0000000 .2926286 .0000000 .0000000 .0000000 .0000000 .0000000 15.4910030 5.8508423 1.5086021 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .6150142 .2232660 1.0000000 .0000000 .0000000 1.0000000 111.5260688 26.2045975 8.1549874 2.9191674 .0023838 .0000000 .0000000 .0000000 .0178364 .0000000 .0000000 .0000000 .0772155 .0000000 .0000000 .0000000 .2170471 .0000000 .0000000 .0000000 1.1041777 .4135157 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1481284 1.0000000 1.20 1.0000000 O:qz2p quadruple zeta basis plus double polarization (Ahlrichs) 8 0 0 0 1 1 1 2 2 1 3 2 1 2 1 1 1 6 3 2 4 2 1 1 1 37657.2639730 5643.8432204 1284.3737405 363.4205887 117.9803749 41.7723582 .0001994 .0000000 .0000000 .0000000 .0000000 .0000000 .0015468 .0000000 .0000000 .0000000 .0000000 .0000000 .0080625 .0000000 .0000000 .0000000 .0000000 .0000000 .0330540 .0000000 .0000000 .0000000 .0000000 .0000000 .1106446 .0000000 .0000000 .0000000 .0000000 .0000000 .2926286 .0000000 .0000000 .0000000 .0000000 .0000000 15.4910030 5.8508423 1.5086021 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .6150142 .2232660 1.0000000 .0000000 .0000000 1.0000000 111.5260688 26.2045975 8.1549874 2.9191674 .0023838 .0000000 .0000000 .0000000 .0178364 .0000000 .0000000 .0000000 .0772155 .0000000 .0000000 .0000000 .2170471 .0000000 .0000000 .0000000 1.1041777 .4135157 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1481284 1.0000000 0.69 1.0000000 2.08 1.0000000 O:qz2p1f quadruple zeta basis plus double polarization plus f-function (Ahlrichs) 9 0 0 0 1 1 1 2 2 3 1 3 2 1 2 1 1 1 1 6 3 2 4 2 1 1 1 1 37657.2639730 5643.8432204 1284.3737405 363.4205887 117.9803749 41.7723582 .0001994 .0000000 .0000000 .0000000 .0000000 .0000000 .0015468 .0000000 .0000000 .0000000 .0000000 .0000000 .0080625 .0000000 .0000000 .0000000 .0000000 .0000000 .0330540 .0000000 .0000000 .0000000 .0000000 .0000000 .1106446 .0000000 .0000000 .0000000 .0000000 .0000000 .2926286 .0000000 .0000000 .0000000 .0000000 .0000000 15.4910030 5.8508423 1.5086021 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .6150142 .2232660 1.0000000 .0000000 .0000000 1.0000000 111.5260688 26.2045975 8.1549874 2.9191674 .0023838 .0000000 .0000000 .0000000 .0178364 .0000000 .0000000 .0000000 .0772155 .0000000 .0000000 .0000000 .2170471 .0000000 .0000000 .0000000 1.1041777 .4135157 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1481284 1.0000000 0.69 1.0000000 2.08 1.0000000 1.428 1.0000000 N:qzp quadruple zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 3 2 1 2 1 1 6 3 2 4 2 1 1 28016.0879410 4198.9694872 955.5674608 270.3897528 87.7881067 31.0844836 -.0002032 .0000000 .0000000 .0000000 .0000000 .0000000 -.0015766 .0000000 .0000000 .0000000 .0000000 .0000000 -.0082144 .0000000 .0000000 .0000000 .0000000 .0000000 -.0336263 .0000000 .0000000 .0000000 .0000000 .0000000 -.1120384 .0000000 .0000000 .0000000 .0000000 .0000000 -.2934018 .0000000 .0000000 .0000000 .0000000 .0000000 11.5261308 4.3535264 1.0998464 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4520922 .1664250 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 87.2096736 20.4806984 6.3467619 2.2622506 -.0021633 .0000000 .0000000 .0000000 -.0160828 .0000000 .0000000 .0000000 -.0695980 .0000000 .0000000 .0000000 -.2031843 .0000000 .0000000 .0000000 .8615698 .3297095 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1220987 1.0000000 .0000000 .0000000 1.00000 1.0000000 .0000000 .0000000 N:qz2p quadruple zeta basis plus double polarization (Ahlrichs) 8 0 0 0 1 1 1 2 2 1 3 2 1 2 1 1 1 6 3 2 4 2 1 1 1 28016.0879410 4198.9694872 955.5674608 270.3897528 87.7881067 31.0844836 -.0002032 .0000000 .0000000 .0000000 .0000000 .0000000 -.0015766 .0000000 .0000000 .0000000 .0000000 .0000000 -.0082144 .0000000 .0000000 .0000000 .0000000 .0000000 -.0336263 .0000000 .0000000 .0000000 .0000000 .0000000 -.1120384 .0000000 .0000000 .0000000 .0000000 .0000000 -.2934018 .0000000 .0000000 .0000000 .0000000 .0000000 11.5261308 4.3535264 1.0998464 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4520922 .1664250 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 87.2096736 20.4806984 6.3467619 2.2622506 -.0021633 .0000000 .0000000 .0000000 -.0160828 .0000000 .0000000 .0000000 -.0695980 .0000000 .0000000 .0000000 -.2031843 .0000000 .0000000 .0000000 .8615698 .3297095 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1220987 1.0000000 .0000000 .0000000 .5800000 1.0000000 .0000000 .0000000 1.730000 1.0000000 .0000000 .0000000 N:qz2p1f quadruple zeta basis plus double polarization plus f-function (Ahlrichs) 9 0 0 0 1 1 1 2 2 3 1 3 2 1 2 1 1 1 1 6 3 2 4 2 1 1 1 1 28016.0879410 4198.9694872 955.5674608 270.3897528 87.7881067 31.0844836 -.0002032 .0000000 .0000000 .0000000 .0000000 .0000000 -.0015766 .0000000 .0000000 .0000000 .0000000 .0000000 -.0082144 .0000000 .0000000 .0000000 .0000000 .0000000 -.0336263 .0000000 .0000000 .0000000 .0000000 .0000000 -.1120384 .0000000 .0000000 .0000000 .0000000 .0000000 -.2934018 .0000000 .0000000 .0000000 .0000000 .0000000 11.5261308 4.3535264 1.0998464 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4520922 .1664250 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 87.2096736 20.4806984 6.3467619 2.2622506 -.0021633 .0000000 .0000000 .0000000 -.0160828 .0000000 .0000000 .0000000 -.0695980 .0000000 .0000000 .0000000 -.2031843 .0000000 .0000000 .0000000 .8615698 .3297095 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1220987 1.0000000 .0000000 .0000000 .5800000 1.0000000 .0000000 .0000000 1.730000 1.0000000 .0000000 .0000000 1.093 1.0000000 F:svp split valence (7s4p primitive set) plus polarization (Ahlrichs basis) 5 0 0 1 1 2 1 2 1 1 1 5 2 3 1 1 2894.8325990 435.4193912 98.8433289 27.4851980 8.5405498 -.0053408 .0000000 .0000000 -.0399043 .0000000 .0000000 -.1791277 .0000000 .0000000 -.4675809 .0000000 .0000000 -.4465313 .0000000 .0000000 1.0654578 .3324735 1.0000000 .0000000 .0000000 1.0000000 22.6966339 4.9872339 1.3491614 -.0452129 .0000000 -.2375432 .0000000 -.5128735 .0000000 .3482988 1.0000000 1.4000000 1.0000000 F:dzp double zeta (8s4p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 1 1 1 1 5 2 1 3 1 1 8709.5462000 1307.4134000 297.3644100 83.6021540 26.3851210 .0013936 .0000000 .0000000 .0000000 .0106951 .0000000 .0000000 .0000000 .0533893 .0000000 .0000000 .0000000 .1911248 .0000000 .0000000 .0000000 .4498754 .0000000 .0000000 .0000000 8.6499174 1.5043291 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .4340840 1.0000000 22.6659940 4.9760341 1.3476543 .0340289 .0000000 .1786532 .0000000 .3849732 .0000000 .3477517 1.0000000 1.4000000 1.0000000 F:tzp triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 2 1 2 1 5 2 2 3 2 1 16378.8420000 2456.8546000 559.1418100 158.1646300 51.2920080 .0006747 .0000000 .0000000 .0000000 .0000000 .0052103 .0000000 .0000000 .0000000 .0000000 .0266445 .0000000 .0000000 .0000000 .0000000 .1023807 .0000000 .0000000 .0000000 .0000000 .2865705 .0000000 .0000000 .0000000 .0000000 18.1781040 6.7441248 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 1.3187418 .3912535 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 43.9110350 9.9304240 2.9313662 .0166481 .0000000 .0000000 .1044260 .0000000 .0000000 .3170288 .0000000 .0000000 .9143472 .2678416 1.0000000 .0000000 .0000000 1.0000000 1.4000000 1.0000000 F:tz2p triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis) 7 0 0 0 1 1 2 2 1 2 2 1 2 1 1 5 2 2 3 2 1 1 16378.8420000 2456.8546000 559.1418100 158.1646300 51.2920080 .0006747 .0000000 .0000000 .0000000 .0000000 .0052103 .0000000 .0000000 .0000000 .0000000 .0266445 .0000000 .0000000 .0000000 .0000000 .1023807 .0000000 .0000000 .0000000 .0000000 .2865705 .0000000 .0000000 .0000000 .0000000 18.1781040 6.7441248 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 1.3187418 .3912535 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 43.9110350 9.9304240 2.9313662 .0166481 .0000000 .0000000 .1044260 .0000000 .0000000 .3170288 .0000000 .0000000 .9143472 .2678416 1.0000000 .0000000 .0000000 1.0000000 0.81000000 1.0000000 2.420000 1.0000000 F:tzplarge triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis) 7 0 0 0 0 1 1 2 1 2 2 1 1 2 1 5 2 2 1 4 2 1 20450.4890000 3066.9547000 697.9100300 197.2702000 63.7283430 .0005110 .0000000 .0000000 .0000000 .0000000 .0000000 .0039519 .0000000 .0000000 .0000000 .0000000 .0000000 .0203346 .0000000 .0000000 .0000000 .0000000 .0000000 .0798765 .0000000 .0000000 .0000000 .0000000 .0000000 .2377560 .0000000 .0000000 .0000000 .0000000 .0000000 22.3218090 8.1557609 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.2114295 .8903857 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .3069660 1.0000000 .0000000 .0000000 .0000000 .0000000 80.2180200 18.5872810 5.6844581 1.9512781 .0063744 .0000000 .0000000 .0443602 .0000000 .0000000 .1688004 .0000000 .0000000 .3616298 .0000000 .0000000 .6702411 .2168225 1.0000000 .0000000 .0000000 1.0000000 1.4000000 1.0000000 O:svp split valence (7s4p primitive set) plus polarization (Ahlrichs basis) 5 0 0 1 1 2 1 2 1 1 1 5 2 3 1 1 2266.1767785 340.8701019 77.3631352 21.4796449 6.6589433 -.0053432 .0000000 .0000000 -.0398900 .0000000 .0000000 -.1785391 .0000000 .0000000 -.4642768 .0000000 .0000000 -.4430975 .0000000 .0000000 .8097598 .2553077 1.0000000 .0000000 .0000000 1.0000000 17.7215043 3.8635505 1.0480921 .0433946 .0000000 .2309412 .0000000 .5137531 .0000000 .2764154 1.0000000 1.200000 1.0000000 O:dzp double zeta (8s4p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 1 1 1 1 5 2 1 3 1 1 6773.3747000 1016.7970000 231.2673800 65.0084540 20.4998080 .0017266 .0000000 .0000000 .0000000 .0132465 .0000000 .0000000 .0000000 .0660262 .0000000 .0000000 .0000000 .2352836 .0000000 .0000000 .0000000 .5497624 .0000000 .0000000 .0000000 6.7160664 1.1471572 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3342325 1.0000000 17.6942640 3.8536027 1.0467465 .0435902 .0000000 .2317809 .0000000 .5145597 .0000000 .2758604 1.0000000 1.200000 1.0000000 O:tzp triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 2 1 2 1 5 2 2 3 2 1 12893.5910000 1934.0944000 440.1727200 124.5025600 40.3489920 .0006893 .0000000 .0000000 .0000000 .0000000 .0053219 .0000000 .0000000 .0000000 .0000000 .0272050 .0000000 .0000000 .0000000 .0000000 .1044029 .0000000 .0000000 .0000000 .0000000 .2916734 .0000000 .0000000 .0000000 .0000000 14.2720490 5.2801975 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 1.0132723 .3028981 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 34.4965250 7.7566556 2.2820825 .0159181 .0000000 .0000000 .0997476 .0000000 .0000000 .3104920 .0000000 .0000000 .7169287 .2146206 1.0000000 .0000000 .0000000 1.0000000 1.200000 1.0000000 O:tz2p triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis) 7 0 0 0 1 1 2 2 1 2 2 1 2 1 1 5 2 2 3 2 1 1 12893.5910000 1934.0944000 440.1727200 124.5025600 40.3489920 .0006893 .0000000 .0000000 .0000000 .0000000 .0053219 .0000000 .0000000 .0000000 .0000000 .0272050 .0000000 .0000000 .0000000 .0000000 .1044029 .0000000 .0000000 .0000000 .0000000 .2916734 .0000000 .0000000 .0000000 .0000000 14.2720490 5.2801975 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 1.0132723 .3028981 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 34.4965250 7.7566556 2.2820825 .0159181 .0000000 .0000000 .0997476 .0000000 .0000000 .3104920 .0000000 .0000000 .7169287 .2146206 1.0000000 .0000000 .0000000 1.0000000 0.69 1.0000000 2.08 1.0000000 O:tzplarge triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis) 7 0 0 0 0 1 1 2 1 1 2 2 1 1 2 1 5 2 2 1 4 2 1 15902.6474590 2384.9537829 542.7195718 153.4040787 49.5457161 .0005150 .0000000 .0000000 .0000000 .0000000 .0000000 .0039820 .0000000 .0000000 .0000000 .0000000 .0000000 .0204770 .0000000 .0000000 .0000000 .0000000 .0000000 .0802624 .0000000 .0000000 .0000000 .0000000 .0000000 .2376684 .0000000 .0000000 .0000000 .0000000 .0000000 17.3396499 6.3303355 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.6995882 .6895449 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .2393603 1.0000000 .0000000 .0000000 .0000000 .0000000 63.2705240 14.6233123 4.4489518 1.5281513 .0060709 .0000000 .0000000 .0419477 .0000000 .0000000 .1615688 .0000000 .0000000 .3568278 .0000000 .0000000 .5299732 .1750945 1.0000000 .0000000 .0000000 1.0000000 1.200000 1.0000000 N:svp split valence (7s4p primitive set) plus polarization (Ahlrichs basis) 5 0 0 1 1 2 1 2 1 1 1 5 2 3 1 1 1712.8415853 257.6481268 58.4582459 16.1983679 5.0052601 -.0053934 .0000000 .0000000 -.0402216 .0000000 .0000000 -.1793114 .0000000 .0000000 -.4637632 .0000000 .0000000 -.4417142 .0000000 .0000000 .5873186 .1876459 1.0000000 .0000000 .0000000 1.0000000 13.5714702 2.9257373 .7992775 -.0400724 .0000000 -.2180705 .0000000 -.5129447 .0000000 .2195435 1.0000000 1.200000 1.0000000 N:dzp double zeta (8s4p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 1 1 1 1 5 2 1 3 1 1 5071.9892000 761.4179100 173.1841800 48.6703900 15.3314480 .0017067 .0000000 .0000000 .0000000 .0130877 .0000000 .0000000 .0000000 .0650983 .0000000 .0000000 .0000000 .2305160 .0000000 .0000000 .0000000 .5330047 .0000000 .0000000 .0000000 5.0186710 .8355477 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2462681 1.0000000 .0000000 .0000000 13.5507220 2.9178682 .7983125 .0406308 .0000000 .2208580 .0000000 .5186014 .0000000 .2190013 1.0000000 1.000000 1.0000000 N:tzp triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 2 1 2 1 5 2 2 3 2 1 9810.2727000 1471.5960000 334.9146600 94.7199660 30.6694460 .0006755 .0000000 .0000000 .0000000 .0000000 .0052154 .0000000 .0000000 .0000000 .0000000 .0266464 .0000000 .0000000 .0000000 .0000000 .1020819 .0000000 .0000000 .0000000 .0000000 .2843982 .0000000 .0000000 .0000000 .0000000 10.8195540 3.9873030 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .7448334 .2247018 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 26.6716420 5.9564688 1.7441906 .0146417 .0000000 .0000000 .0916834 .0000000 .0000000 .2984215 .0000000 .0000000 .5563397 .1731605 1.0000000 .0000000 .0000000 1.0000000 1.000000 1.0000000 N:tz2p triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis) 7 0 0 0 1 1 2 2 1 2 2 1 2 1 1 5 2 2 3 2 1 1 9810.2727000 1471.5960000 334.9146600 94.7199660 30.6694460 .0006755 .0000000 .0000000 .0000000 .0000000 .0052154 .0000000 .0000000 .0000000 .0000000 .0266464 .0000000 .0000000 .0000000 .0000000 .1020819 .0000000 .0000000 .0000000 .0000000 .2843982 .0000000 .0000000 .0000000 .0000000 10.8195540 3.9873030 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .7448334 .2247018 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 26.6716420 5.9564688 1.7441906 .0146417 .0000000 .0000000 .0916834 .0000000 .0000000 .2984215 .0000000 .0000000 .5563397 .1731605 1.0000000 .0000000 .0000000 1.0000000 .5800000 1.0000000 .0000000 .0000000 1.730000 1.0000000 .0000000 .0000000 N:tzplarge triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis) 7 0 0 0 0 1 1 2 1 2 2 1 1 2 1 5 2 2 1 4 2 1 11913.4167560 1786.7213834 406.5901283 114.9252506 37.1058834 -.0005230 .0000000 .0000000 .0000000 .0000000 .0000000 -.0040428 .0000000 .0000000 .0000000 .0000000 .0000000 -.0207727 .0000000 .0000000 .0000000 .0000000 .0000000 -.0811831 .0000000 .0000000 .0000000 .0000000 .0000000 -.2387150 .0000000 .0000000 .0000000 .0000000 .0000000 12.9716762 4.7302291 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.2525184 .5126007 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1793971 1.0000000 .0000000 .0000000 .0000000 .0000000 49.2187584 11.3489353 3.4285088 1.1799513 .0055527 .0000000 .0000000 .0380546 .0000000 .0000000 .1494141 .0000000 .0000000 .3489819 .0000000 .0000000 .4172612 .1429513 1.0000000 .0000000 .0000000 1.0000000 1.000000 1.0000000 C:svp split-valence plus polarization (Ahlrichs basis) 5 0 0 1 1 2 1 2 1 1 1 5 2 3 1 1 1238.4016938 186.2900499 42.2511763 11.6765579 3.5930506 .0054569 .0000000 .0000000 .0406384 .0000000 .0000000 .1802559 .0000000 .0000000 .4631512 .0000000 .0000000 .4408717 .0000000 .0000000 .4024515 .1309018 1.0000000 .0000000 .0000000 1.0000000 9.4680971 2.0103545 .5477100 .0383879 .0000000 .2111703 .0000000 .5132817 .0000000 .1526861 1.0000000 .800000 1.0000000 C:dzp double zeta plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 1 1 1 1 5 2 1 3 1 1 3623.8613000 544.0462100 123.7433800 34.7632090 10.9333330 .0016339 .0000000 .0000000 .0000000 .0125217 .0000000 .0000000 .0000000 .0621139 .0000000 .0000000 .0000000 .2181773 .0000000 .0000000 .0000000 .4980043 .0000000 .0000000 .0000000 3.5744765 .5748325 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1730364 1.0000000 9.4432819 2.0017986 .5462972 .0378955 .0000000 .2081818 .0000000 .5047417 .0000000 .1520268 1.0000000 .8000000 1.0000000 C:tzp triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 2 1 2 1 5 2 2 3 2 1 7156.1744000 1073.4735000 244.3065600 69.0834620 22.3409630 .0006699 .0000000 .0000000 .0000000 .0000000 .0051710 .0000000 .0000000 .0000000 .0000000 .0264024 .0000000 .0000000 .0000000 .0000000 .1009319 .0000000 .0000000 .0000000 .0000000 .2802866 .0000000 .0000000 .0000000 .0000000 7.8524164 2.8791374 1.0000000 .0000000 .0000000 .0000000 0.0000000 1.0000000 .0000000 .0000000 .5194815 .1593198 1.0000000 .0000000 .0000000 .0000000 0.0000000 1.0000000 .0000000 .0000000 18.7360050 4.1363791 1.2005194 .0140064 .0000000 .0000000 .0868683 .0000000 .0000000 .2899842 .0000000 .0000000 .3834848 .1212946 1.0000000 .0000000 .0000000 1.0000000 .8000000 1.0000000 C:tz2p triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis) 7 0 0 0 1 1 2 2 1 2 2 1 2 1 1 5 2 2 3 2 1 1 7156.1744000 1073.4735000 244.3065600 69.0834620 22.3409630 .0006699 .0000000 .0000000 .0000000 .0000000 .0051710 .0000000 .0000000 .0000000 .0000000 .0264024 .0000000 .0000000 .0000000 .0000000 .1009319 .0000000 .0000000 .0000000 .0000000 .2802866 .0000000 .0000000 .0000000 .0000000 7.8524164 2.8791374 1.0000000 .0000000 .0000000 .0000000 0.0000000 1.0000000 .0000000 .0000000 .5194815 .1593198 1.0000000 .0000000 .0000000 .0000000 0.0000000 1.0000000 .0000000 .0000000 18.7360050 4.1363791 1.2005194 .0140064 .0000000 .0000000 .0868683 .0000000 .0000000 .2899842 .0000000 .0000000 .3834848 .1212946 1.0000000 .0000000 .0000000 1.0000000 .4600000 1.0000000 1.390000 1.0000000 C:tzplarge triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis) 7 0 0 0 0 1 1 2 1 2 2 1 1 2 1 5 2 2 1 4 2 1 8506.0384000 1275.7329000 290.3118700 82.0562000 26.4796410 .0005337 .0000000 .0000000 .0000000 .0000000 .0000000 .0041250 .0000000 .0000000 .0000000 .0000000 .0000000 .0211713 .0000000 .0000000 .0000000 .0000000 .0000000 .0824179 .0000000 .0000000 .0000000 .0000000 .0000000 .2401286 .0000000 .0000000 .0000000 .0000000 .0000000 9.2414585 3.3643530 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .8717416 .3635235 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1287313 1.0000000 .0000000 .0000000 .0000000 .0000000 34.7094960 7.9590883 2.3786972 .8154006 .0053301 .0000000 .0000000 .0358658 .0000000 .0000000 .1420030 .0000000 .0000000 .3420311 .0000000 .0000000 .2895378 .1008475 1.0000000 .0000000 .0000000 1.0000000 .8000000 1.0000000 SI:svp split-valence plus polarization (AHlrichs) 6 0 0 0 1 1 2 1 1 2 1 2 1 5 3 2 5 2 1 6903.7118686 1038.4346419 235.8758148 66.0693852 20.2479458 .0013374 .0000000 .0000000 .0000000 .0099967 .0000000 .0000000 .0000000 .0449102 .0000000 .0000000 .0000000 .1146364 .0000000 .0000000 .0000000 .1028006 .0000000 .0000000 .0000000 34.3534817 3.6370788 1.4002049 .0708373 .0000000 .0000000 -.4302884 .0000000 .0000000 -.4138277 .0000000 .0000000 .2048441 .0779941 1.0000000 .0000000 .0000000 1.0000000 179.8390737 41.9072588 12.9552944 4.4383267 1.5462248 .0061917 .0000000 .0000000 .0433994 .0000000 .0000000 .1563202 .0000000 .0000000 .2942000 .0000000 .0000000 .2353682 .0000000 .0000000 .3560761 .1000851 1.0000000 .0000000 .0000000 1.0000000 .4000000 1.0000000 SI:dzp double zeta plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 2 3 1 2 1 1 5 3 3 4 2 1 1 37778.3210000 5667.2439000 1290.0636000 365.6640500 119.9406500 .0006138 .0000000 .0000000 .0000000 .0000000 .0000000 .0047391 .0000000 .0000000 .0000000 .0000000 .0000000 .0242091 .0000000 .0000000 .0000000 .0000000 .0000000 .0924229 .0000000 .0000000 .0000000 .0000000 .0000000 .2515488 .0000000 .0000000 .0000000 .0000000 .0000000 43.8630830 17.0325370 3.8907716 .4530613 .0000000 .0000000 .0000000 .0000000 .2995575 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.4469558 .2553206 .0933278 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 178.3497700 41.5494270 12.8429440 4.3972841 .0102502 .0000000 .0000000 .0000000 .0717473 .0000000 .0000000 .0000000 .2574645 .0000000 .0000000 .0000000 .4821428 .0000000 .0000000 .0000000 1.5311894 .3444352 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0978095 1.0000000 .4000000 1.0000000 SI:tzp triple zeta plus polarization (Ahlrichs) 8 0 0 0 0 1 1 1 2 1 2 2 2 1 2 2 1 5 3 2 2 5 2 2 1 79079.4340000 11855.0100000 2697.7051000 762.8722700 247.2845500 .0002643 .0000000 .0000000 .0000000 .0000000 .0000000 .0020485 .0000000 .0000000 .0000000 .0000000 .0000000 .0106372 .0000000 .0000000 .0000000 .0000000 .0000000 .0430825 .0000000 .0000000 .0000000 .0000000 .0000000 .1389828 .0000000 .0000000 .0000000 .0000000 .0000000 87.9312400 33.8232840 13.8681080 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4407154 .0000000 .0000000 .0000000 .0000000 .2009116 .0000000 .0000000 .0000000 3.9920017 1.4659925 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2527109 .0924917 1.0000000 .0000000 1.0000000 483.0235200 114.2508100 36.3877860 13.4117040 5.2884033 .0019162 .0000000 .0000000 .0000000 .0000000 .0153098 .0000000 .0000000 .0000000 .0000000 .0710944 .0000000 .0000000 .0000000 .0000000 .2124324 .0000000 .0000000 .0000000 .0000000 .3897630 .0000000 .0000000 .0000000 .0000000 2.1374219 .8646846 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2548986 .0793970 1.0000000 .0000000 .0000000 1.0000000 .4000000 1.0000000 SI:tz2p triple zeta plus double polarization (Ahlrichs) 9 0 0 0 0 1 1 1 2 2 1 2 2 2 1 2 2 1 1 5 3 2 2 5 2 2 1 1 79079.4340000 11855.0100000 2697.7051000 762.8722700 247.2845500 .0002643 .0000000 .0000000 .0000000 .0000000 .0000000 .0020485 .0000000 .0000000 .0000000 .0000000 .0000000 .0106372 .0000000 .0000000 .0000000 .0000000 .0000000 .0430825 .0000000 .0000000 .0000000 .0000000 .0000000 .1389828 .0000000 .0000000 .0000000 .0000000 .0000000 87.9312400 33.8232840 13.8681080 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4407154 .0000000 .0000000 .0000000 .0000000 .2009116 .0000000 .0000000 .0000000 3.9920017 1.4659925 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2527109 .0924917 1.0000000 .0000000 1.0000000 483.0235200 114.2508100 36.3877860 13.4117040 5.2884033 .0019162 .0000000 .0000000 .0000000 .0000000 .0153098 .0000000 .0000000 .0000000 .0000000 .0710944 .0000000 .0000000 .0000000 .0000000 .2124324 .0000000 .0000000 .0000000 .0000000 .3897630 .0000000 .0000000 .0000000 .0000000 2.1374219 .8646846 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2548986 .0793970 1.0000000 .0000000 .0000000 1.0000000 .230000 1.0000000 .690000 1.0000000 SI:tzplarge triple zeta basis plus polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 1 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 5 2 2 1 1 192992.1830500 28916.4440720 6580.3497001 1862.0084303 604.5761403 214.6123034 -.0001551 .0000000 .0000000 .0000000 .0000000 .0000000 -.0012043 .0000000 .0000000 .0000000 .0000000 .0000000 -.0063036 .0000000 .0000000 .0000000 .0000000 .0000000 -.0262221 .0000000 .0000000 .0000000 .0000000 .0000000 -.0916377 .0000000 .0000000 .0000000 .0000000 .0000000 -.2683255 .0000000 .0000000 .0000000 .0000000 .0000000 80.6285118 31.9121207 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 13.2312183 4.0288680 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 1.4738464 .2516929 1.0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0923132 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 687.4445519 162.8608198 52.2344443 19.4368809 7.8437482 .0011004 .0000000 .0000000 .0000000 .0000000 .0000000 .0090764 .0000000 .0000000 .0000000 .0000000 .0000000 .0444483 .0000000 .0000000 .0000000 .0000000 .0000000 .1478690 .0000000 .0000000 .0000000 .0000000 .0000000 .3220419 .0000000 .0000000 .0000000 .0000000 .0000000 3.2535699 1.3503974 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .4632678 .1747375 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0627565 1.0000000 .4000000 1.0000000 SI:tz2plarge triple zeta basis plus double polarization (Ahlrichs) 11 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 1 6 2 2 2 1 5 2 2 1 1 1 192992.1830500 28916.4440720 6580.3497001 1862.0084303 604.5761403 214.6123034 -.0001551 .0000000 .0000000 .0000000 .0000000 .0000000 -.0012043 .0000000 .0000000 .0000000 .0000000 .0000000 -.0063036 .0000000 .0000000 .0000000 .0000000 .0000000 -.0262221 .0000000 .0000000 .0000000 .0000000 .0000000 -.0916377 .0000000 .0000000 .0000000 .0000000 .0000000 -.2683255 .0000000 .0000000 .0000000 .0000000 .0000000 80.6285118 31.9121207 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 13.2312183 4.0288680 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 1.4738464 .2516929 1.0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0923132 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 687.4445519 162.8608198 52.2344443 19.4368809 7.8437482 .0011004 .0000000 .0000000 .0000000 .0000000 .0000000 .0090764 .0000000 .0000000 .0000000 .0000000 .0000000 .0444483 .0000000 .0000000 .0000000 .0000000 .0000000 .1478690 .0000000 .0000000 .0000000 .0000000 .0000000 .3220419 .0000000 .0000000 .0000000 .0000000 .0000000 3.2535699 1.3503974 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .4632678 .1747375 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0627565 1.0000000 .2300000 1.0000000 .6900000 1.0000000 AL:svp split-valence basis plus polarization (Ahlrichs) 6 0 0 0 1 1 2 1 1 2 1 2 1 5 3 2 5 2 1 5887.5727030 885.6122600 201.1360490 56.2849747 17.2295512 .0013483 .0000000 .0000000 .0000000 .0100716 .0000000 .0000000 .0000000 .0451325 .0000000 .0000000 .0000000 .1146127 .0000000 .0000000 .0000000 .1015961 .0000000 .0000000 .0000000 29.3402499 3.0439630 1.1285540 .0693475 .0000000 .0000000 -.4252812 .0000000 .0000000 -.4144983 .0000000 .0000000 .1423418 .0544002 1.0000000 .0000000 .0000000 1.0000000 145.1191881 33.7178948 10.3698631 3.5135616 1.1980050 .0063963 .0000000 .0000000 .0441894 .0000000 .0000000 .1558158 .0000000 .0000000 .2863529 .0000000 .0000000 .2292142 .0000000 .0000000 .2658301 .0710034 1.0000000 .0000000 .0000000 1.0000000 .3000000 1.0000000 AL:dzp double zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 2 3 1 2 1 1 5 3 3 4 2 1 1 32386.3810000 4858.4056000 1105.9177000 313.3923900 102.6549500 .0006266 .0000000 .0000000 .0000000 .0000000 .0000000 .0048376 .0000000 .0000000 .0000000 .0000000 .0000000 .0247057 .0000000 .0000000 .0000000 .0000000 .0000000 .0942671 .0000000 .0000000 .0000000 .0000000 .0000000 .2565490 .0000000 .0000000 .0000000 .0000000 .0000000 37.4098730 14.4578780 3.2405266 .4546558 .0000000 .0000000 .0000000 .0000000 .2958714 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.1620812 .1769117 .0654140 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 145.6757800 33.8475080 10.4135470 3.5311030 .0105725 .0000000 .0000000 .0000000 .0730995 .0000000 .0000000 .0000000 .2579905 .0000000 .0000000 .0000000 .4753818 .0000000 .0000000 .0000000 1.2051750 .2718885 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0714647 1.0000000 .3000000 1.0000000 AL:tzp triple zeta plus polarization (Ahlrichs) 8 0 0 0 0 1 1 1 2 1 2 2 2 1 2 2 1 5 3 2 2 5 2 2 1 68090.4116770 10207.5408220 2322.8045854 656.8865384 212.9669410 .0002841 .0000000 .0000000 .0000000 .0000000 .0000000 .0022021 .0000000 .0000000 .0000000 .0000000 .0000000 .0114334 .0000000 .0000000 .0000000 .0000000 .0000000 .0462846 .0000000 .0000000 .0000000 .0000000 .0000000 .1491057 .0000000 .0000000 .0000000 .0000000 .0000000 75.7247166 29.0763200 11.8596239 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4166352 .0000000 .0000000 .0000000 .0000000 .1897837 .0000000 .0000000 .0000000 3.3162153 1.1754789 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1752053 .0647587 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 442.7918259 104.7598884 33.3759794 12.3053880 4.8642476 .0016391 .0000000 .0000000 .0000000 .0000000 .0131435 .0000000 .0000000 .0000000 .0000000 .0614977 .0000000 .0000000 .0000000 .0000000 .1882591 .0000000 .0000000 .0000000 .0000000 .3606261 .0000000 .0000000 .0000000 .0000000 1.9604027 .7843673 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .1901417 .0558744 1.0000000 .0000000 .0000000 1.0000000 .3000000 1.0000000 AL:tz2p triple zeta plus double polarization (Ahlrichs) 9 0 0 0 0 1 1 1 2 2 1 2 2 2 1 2 2 1 1 5 3 2 2 5 2 2 1 1 68090.4116770 10207.5408220 2322.8045854 656.8865384 212.9669410 .0002841 .0000000 .0000000 .0000000 .0000000 .0000000 .0022021 .0000000 .0000000 .0000000 .0000000 .0000000 .0114334 .0000000 .0000000 .0000000 .0000000 .0000000 .0462846 .0000000 .0000000 .0000000 .0000000 .0000000 .1491057 .0000000 .0000000 .0000000 .0000000 .0000000 75.7247166 29.0763200 11.8596239 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4166352 .0000000 .0000000 .0000000 .0000000 .1897837 .0000000 .0000000 .0000000 3.3162153 1.1754789 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1752053 .0647587 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 442.7918259 104.7598884 33.3759794 12.3053880 4.8642476 .0016391 .0000000 .0000000 .0000000 .0000000 .0131435 .0000000 .0000000 .0000000 .0000000 .0614977 .0000000 .0000000 .0000000 .0000000 .1882591 .0000000 .0000000 .0000000 .0000000 .3606261 .0000000 .0000000 .0000000 .0000000 1.9604027 .7843673 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .1901417 .0558744 1.0000000 .0000000 .0000000 1.0000000 .17000000 1.0000000 .52000000 1.0000000 AL:tzplarge triple zeta basis plus polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 1 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 5 2 2 1 1 151157.3767500 22649.2958270 5154.1635407 1458.3651681 473.3857114 167.8382105 .0001623 .0000000 .0000000 .0000000 .0000000 .0000000 .0012599 .0000000 .0000000 .0000000 .0000000 .0000000 .0065913 .0000000 .0000000 .0000000 .0000000 .0000000 .0273662 .0000000 .0000000 .0000000 .0000000 .0000000 .0951165 .0000000 .0000000 .0000000 .0000000 .0000000 .2748168 .0000000 .0000000 .0000000 .0000000 .0000000 62.8201453 24.6544746 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 10.0477497 3.2268620 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 1.1549940 .1755270 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0646189 1.0000000 .0000000 .0000000 597.3566544 141.5137908 45.3648229 16.8605274 6.8014231 .0010121 .0000000 .0000000 .0000000 .0000000 .0000000 .0083376 .0000000 .0000000 .0000000 .0000000 .0000000 .0407497 .0000000 .0000000 .0000000 .0000000 .0000000 .1359133 .0000000 .0000000 .0000000 .0000000 .0000000 .2987859 .0000000 .0000000 .0000000 .0000000 .0000000 2.8182211 1.1700176 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .4480646 .1464693 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0476908 1.0000000 .3000000 1.0000000 AL:tz2plarge triple zeta basis plus double polarization (Ahlrichs) 11 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 1 6 2 2 2 1 5 2 2 1 1 1 151157.3767500 22649.2958270 5154.1635407 1458.3651681 473.3857114 167.8382105 .0001623 .0000000 .0000000 .0000000 .0000000 .0000000 .0012599 .0000000 .0000000 .0000000 .0000000 .0000000 .0065913 .0000000 .0000000 .0000000 .0000000 .0000000 .0273662 .0000000 .0000000 .0000000 .0000000 .0000000 .0951165 .0000000 .0000000 .0000000 .0000000 .0000000 .2748168 .0000000 .0000000 .0000000 .0000000 .0000000 62.8201453 24.6544746 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 10.0477497 3.2268620 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 1.1549940 .1755270 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0646189 1.0000000 .0000000 .0000000 597.3566544 141.5137908 45.3648229 16.8605274 6.8014231 .0010121 .0000000 .0000000 .0000000 .0000000 .0000000 .0083376 .0000000 .0000000 .0000000 .0000000 .0000000 .0407497 .0000000 .0000000 .0000000 .0000000 .0000000 .1359133 .0000000 .0000000 .0000000 .0000000 .0000000 .2987859 .0000000 .0000000 .0000000 .0000000 .0000000 2.8182211 1.1700176 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .4480646 .1464693 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0476908 1.0000000 .1700000 1.0000000 .520000 1.0000000 P:svp split valence basis plus polarization (Ahlrichs) 6 0 0 0 1 1 2 1 1 2 1 2 1 5 3 2 5 2 1 8002.4795106 1203.6813590 273.4422703 76.6555415 23.5169274 .0057503 .0000000 .0000000 .0000000 .0430076 .0000000 .0000000 .0000000 .1936399 .0000000 .0000000 .0000000 .4965169 .0000000 .0000000 .0000000 .4498326 .0000000 .0000000 .0000000 39.7916834 4.2770343 1.6940257 .0951881 .0000000 .0000000 -.5764984 .0000000 .0000000 -.5423958 .0000000 .0000000 .2756767 .1049559 1.0000000 .0000000 .0000000 1.0000000 219.5075582 51.2741550 15.9215959 5.5069913 1.9537719 .0092101 .0000000 .0000000 .0654098 .0000000 .0000000 .2403373 .0000000 .0000000 .4631832 .0000000 .0000000 .3739256 .0000000 .0000000 .4780340 .1365795 1.0000000 .0000000 .0000000 1.0000000 .4500000 1.0000000 P:dzp double zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 2 3 1 2 1 1 5 3 3 4 2 1 1 43629.1463840 6544.9101761 1489.8784631 422.3830019 138.6974797 .0006029 .0000000 .0000000 .0000000 .0000000 .0000000 .0046551 .0000000 .0000000 .0000000 .0000000 .0000000 .0237867 .0000000 .0000000 .0000000 .0000000 .0000000 .0908666 .0000000 .0000000 .0000000 .0000000 .0000000 .2474379 .0000000 .0000000 .0000000 .0000000 .0000000 50.8653867 19.8269368 4.5933029 .4585475 .0000000 .0000000 .0000000 .0000000 .3075056 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.7570188 .3435880 .1245145 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 215.9706795 50.4289869 15.6536040 5.4085977 .0099704 .0000000 .0000000 .0000000 .0706143 .0000000 .0000000 .0000000 .2577344 .0000000 .0000000 .0000000 .4915307 .0000000 .0000000 .0000000 1.9189364 .4542082 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1319094 1.0000000 .4500000 1.0000000 P:tzp triple zeta basis plus polarization (Ahlrichs) 8 0 0 0 0 1 1 1 2 1 2 2 2 1 2 2 1 5 3 2 2 5 2 2 1 91049.0495250 13649.2488640 3105.9432074 878.2598263 284.6339291 .0002538 .0000000 .0000000 .0000000 .0000000 .0000000 .0019671 .0000000 .0000000 .0000000 .0000000 .0000000 .0102161 .0000000 .0000000 .0000000 .0000000 .0000000 .0413992 .0000000 .0000000 .0000000 .0000000 .0000000 .1337541 .0000000 .0000000 .0000000 .0000000 .0000000 101.2061001 38.9778414 16.0484941 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4541611 .0000000 .0000000 .0000000 .0000000 .2074220 .0000000 .0000000 .0000000 4.7225339 1.7825222 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3396297 .1233386 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 528.4438933 124.9714995 39.7957092 14.6575450 5.7578893 -.0022815 .0000000 .0000000 .0000000 .0000000 -.0181836 .0000000 .0000000 .0000000 .0000000 -.0839407 .0000000 .0000000 .0000000 .0000000 -.2460471 .0000000 .0000000 .0000000 .0000000 -.4365567 .0000000 .0000000 .0000000 .0000000 2.3123201 .8899378 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3046715 .1007815 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4500000 1.0000000 P:tz2p triple zeta basis plus double polarization (Ahlrichs) 9 0 0 0 0 1 1 1 2 2 1 2 2 2 1 2 2 1 1 5 3 2 2 5 2 2 1 1 91049.0495250 13649.2488640 3105.9432074 878.2598263 284.6339291 .0002538 .0000000 .0000000 .0000000 .0000000 .0000000 .0019671 .0000000 .0000000 .0000000 .0000000 .0000000 .0102161 .0000000 .0000000 .0000000 .0000000 .0000000 .0413992 .0000000 .0000000 .0000000 .0000000 .0000000 .1337541 .0000000 .0000000 .0000000 .0000000 .0000000 101.2061001 38.9778414 16.0484941 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4541611 .0000000 .0000000 .0000000 .0000000 .2074220 .0000000 .0000000 .0000000 4.7225339 1.7825222 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3396297 .1233386 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 528.4438933 124.9714995 39.7957092 14.6575450 5.7578893 -.0022815 .0000000 .0000000 .0000000 .0000000 -.0181836 .0000000 .0000000 .0000000 .0000000 -.0839407 .0000000 .0000000 .0000000 .0000000 -.2460471 .0000000 .0000000 .0000000 .0000000 -.4365567 .0000000 .0000000 .0000000 .0000000 2.3123201 .8899378 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3046715 .1007815 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2600 1.0000000 .7800 1.0000000 P:tzplarge triple zeta basis plus polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 1 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 5 2 2 1 1 233709.5213800 35016.3301240 7968.4601781 2254.8372521 732.1828937 260.0091002 -.0001521 .0000000 .0000000 .0000000 .0000000 .0000000 -.0011817 .0000000 .0000000 .0000000 .0000000 .0000000 -.0061874 .0000000 .0000000 .0000000 .0000000 .0000000 -.0257654 .0000000 .0000000 .0000000 .0000000 .0000000 -.0903181 .0000000 .0000000 .0000000 .0000000 .0000000 -.2665129 .0000000 .0000000 .0000000 .0000000 .0000000 97.8021287 38.7902467 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 16.1037776 4.8529982 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.8133568 .3369820 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1230226 1.0000000 .0000000 .0000000 .0000000 .0000000 836.1788198 198.1320210 63.6448535 23.7438412 9.6243304 .0010393 .0000000 .0000000 .0000000 .0000000 .0000000 .0086250 .0000000 .0000000 .0000000 .0000000 .0000000 .0426783 .0000000 .0000000 .0000000 .0000000 .0000000 .1440071 .0000000 .0000000 .0000000 .0000000 .0000000 .3197962 .0000000 .0000000 .0000000 .0000000 .0000000 4.0238627 1.6912715 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .5874449 .2269874 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0833350 1.0000000 .4500000 1.0000000 P:tz2plarge triple zeta basis plus double polarization (Ahlrichs) 11 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 1 6 2 2 2 1 5 2 2 1 1 1 233709.5213800 35016.3301240 7968.4601781 2254.8372521 732.1828937 260.0091002 -.0001521 .0000000 .0000000 .0000000 .0000000 .0000000 -.0011817 .0000000 .0000000 .0000000 .0000000 .0000000 -.0061874 .0000000 .0000000 .0000000 .0000000 .0000000 -.0257654 .0000000 .0000000 .0000000 .0000000 .0000000 -.0903181 .0000000 .0000000 .0000000 .0000000 .0000000 -.2665129 .0000000 .0000000 .0000000 .0000000 .0000000 97.8021287 38.7902467 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 16.1037776 4.8529982 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.8133568 .3369820 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1230226 1.0000000 .0000000 .0000000 .0000000 .0000000 836.1788198 198.1320210 63.6448535 23.7438412 9.6243304 .0010393 .0000000 .0000000 .0000000 .0000000 .0000000 .0086250 .0000000 .0000000 .0000000 .0000000 .0000000 .0426783 .0000000 .0000000 .0000000 .0000000 .0000000 .1440071 .0000000 .0000000 .0000000 .0000000 .0000000 .3197962 .0000000 .0000000 .0000000 .0000000 .0000000 4.0238627 1.6912715 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .5874449 .2269874 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0833350 1.0000000 .26 1.0000000 .78 1.0000000 NE:svp split valence basis plus polarization (Ahlrichs) 5 0 0 1 1 2 1 2 1 1 1 5 2 3 1 1 3598.9736625 541.3207311 122.9045006 34.2166170 10.6505841 -.0053259 .0000000 .0000000 -.0398174 .0000000 .0000000 -.1791436 .0000000 .0000000 -.4689358 .0000000 .0000000 -.4478254 .0000000 .0000000 1.3545954 .4191936 1.0000000 .0000000 .0000000 1.0000000 28.4240538 6.2822511 1.6978715 -.0460319 .0000000 -.2399318 .0000000 -.5087172 .0000000 .4330070 1.0000000 1.8888 1.0000000 NE:dzp double zeta basis plus polarization (Ahlrichs) 6 0 0 0 1 1 2 1 2 1 1 1 1 5 2 1 3 1 1 10880.9393060 1633.3374648 371.4906218 104.4554596 32.9885759 -.0017016 .0000000 .0000000 .0000000 -.0130625 .0000000 .0000000 .0000000 -.0652823 .0000000 .0000000 .0000000 -.2345131 .0000000 .0000000 .0000000 -.5550008 .0000000 .0000000 .0000000 10.8206202 1.9072527 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .5458668 1.0000000 28.3915075 6.2702152 1.6963317 .0464465 .0000000 .2419362 .0000000 .5120700 .0000000 .4324829 1.0000000 1.8888 1.0000000 NE:tzp triple zeta basis plus polarization (Ahlrichs) 6 0 0 0 1 1 2 1 2 2 1 2 1 5 2 2 3 2 1 20266.9328750 3040.1057052 691.8843262 195.7250277 63.5049704 -.0007091 .0000000 .0000000 .0000000 .0000000 -.0054758 .0000000 .0000000 .0000000 .0000000 -.0280099 .0000000 .0000000 .0000000 .0000000 -.1077303 .0000000 .0000000 .0000000 .0000000 -.3019647 .0000000 .0000000 .0000000 .0000000 22.5398700 8.3797266 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 1.6614610 .4898365 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 54.7567531 12.4406299 3.6819654 -.0171654 .0000000 .0000000 -.1077979 .0000000 .0000000 -.3222370 .0000000 .0000000 1.1443606 .3308616 1.0000000 .0000000 .0000000 1.0000000 1.8888 1.0000000 NE:tzplarge triple zeta basis plus polarization (Ahlrichs) 7 0 0 0 0 1 1 2 1 2 2 1 1 2 1 5 2 2 1 4 2 1 25558.3983200 3832.9404804 872.2107378 246.5375541 79.6583949 -.0005057 .0000000 .0000000 .0000000 .0000000 .0000000 -.0039112 .0000000 .0000000 .0000000 .0000000 .0000000 -.0201348 .0000000 .0000000 .0000000 .0000000 .0000000 -.0792234 .0000000 .0000000 .0000000 .0000000 .0000000 -.2367580 .0000000 .0000000 .0000000 .0000000 .0000000 27.9197996 10.2071317 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.7883187 1.1153995 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3823401 1.0000000 99.7609664 23.1676890 7.1133899 2.4418574 .0065649 .0000000 .0000000 .0459582 .0000000 .0000000 .1734998 .0000000 .0000000 .3648608 .0000000 .0000000 .8344206 .2663988 1.0000000 .0000000 .0000000 1.0000000 1.8888 1.0000000 NE:qzp quadruple zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 1 1 3 2 1 2 1 1 6 3 2 4 2 1 1 61048.0001200 9149.3065762 2082.0949756 589.1124427 191.2157297 67.6928696 -.0001968 .0000000 .0000000 .0000000 .0000000 .0000000 -.0015271 .0000000 .0000000 .0000000 .0000000 .0000000 -.0079642 .0000000 .0000000 .0000000 .0000000 .0000000 -.0327144 .0000000 .0000000 .0000000 .0000000 .0000000 -.1101661 .0000000 .0000000 .0000000 .0000000 .0000000 -.2951088 .0000000 .0000000 .0000000 .0000000 .0000000 25.1079239 9.4812724 2.5044729 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 1.0074778 .3589119 1.0000000 .0000000 .0000000 1.0000000 174.9945784 41.1833058 12.9057153 4.6431716 -.0025956 .0000000 .0000000 .0000000 -.0196669 .0000000 .0000000 .0000000 -.0852230 .0000000 .0000000 .0000000 -.2309168 .0000000 .0000000 .0000000 1.7476880 .6432318 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2229674 1.0000000 1.8888 1.0000000 CL:svp split valence basis plus polarization (Ahlrichs) 6 0 0 0 1 1 2 1 1 2 1 2 1 5 3 2 5 2 1 10449.8275660 1571.7365221 357.1206552 100.2518594 30.8127276 .0019708 .0000000 .0000000 .0000000 .0147547 .0000000 .0000000 .0000000 .0666791 .0000000 .0000000 .0000000 .1722892 .0000000 .0000000 .0000000 .1588379 .0000000 .0000000 .0000000 51.9237894 5.7045761 2.3508377 -.1000930 .0000000 .0000000 .6084175 .0000000 .0000000 .5435215 .0000000 .0000000 .4460512 .1684886 1.0000000 .0000000 .0000000 1.0000000 307.6679057 72.1020155 22.5326803 7.8991765 2.8767268 -.0087801 .0000000 .0000000 -.0635634 .0000000 .0000000 -.2401643 .0000000 .0000000 -.4779887 .0000000 .0000000 -.3851585 .0000000 .0000000 .7745936 .2103770 1.0000000 0.0000000 1.0000000 .6500000 1.000000 CL:dzp double zeta basis plus polarization 7 0 0 0 1 1 1 2 1 2 3 1 2 1 1 5 3 3 4 2 1 1 56684.8380000 8503.3349000 1935.7459000 548.9509300 180.5637200 .0006891 .0000000 .0000000 .0000000 .0000000 .0000000 .0053216 .0000000 .0000000 .0000000 .0000000 .0000000 .0272054 .0000000 .0000000 .0000000 .0000000 .0000000 .1040553 .0000000 .0000000 .0000000 .0000000 .0000000 .2837806 .0000000 .0000000 .0000000 .0000000 .0000000 66.5033430 26.0741590 6.1597909 .4622067 .0000000 .0000000 .0000000 .0000000 .3174547 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.4530894 .5502628 .1960932 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 293.0510100 68.6181320 21.4183990 7.4912517 .0106415 .0000000 .0000000 .0000000 .0764201 .0000000 .0000000 .0000000 .2833538 .0000000 .0000000 .0000000 .5450147 .0000000 .0000000 .0000000 2.7386125 .7084049 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1975506 1.0000000 .6500000 1.000000 CL:tzp triple zeta basis plus polarization (Ahlrichs) 8 0 0 0 0 1 1 1 2 1 2 2 2 1 2 2 1 5 3 2 2 5 2 2 1 117805.7900000 17660.2650000 4018.5973000 1136.2231000 368.1206200 .0002418 .0000000 .0000000 .0000000 .0000000 .0000000 .0018743 .0000000 .0000000 .0000000 .0000000 .0000000 .0097363 .0000000 .0000000 .0000000 .0000000 .0000000 .0394947 .0000000 .0000000 .0000000 .0000000 .0000000 .1279717 .0000000 .0000000 .0000000 .0000000 .0000000 130.8615400 50.4790110 20.9168050 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4287409 .0000000 .0000000 .0000000 .0000000 .1966849 .0000000 .0000000 .0000000 6.3531388 2.4948014 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .5433595 .1943437 1.0000000 .0000000 1.0000000 681.0687900 161.1135900 51.3866370 18.9585120 3.0035158 .0023659 .0000000 .0000000 .0000000 .0000000 .0189407 .0000000 .0000000 .0000000 .0000000 .0878451 .0000000 .0000000 .0000000 .0000000 .2570744 .0000000 .0000000 .0000000 .0000000 .3715236 .0000000 .0000000 .0000000 .0000000 7.4565293 1.0609361 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3945202 .1332328 1.0000000 .0000000 .0000000 1.0000000 .6500000 1.000000 CL:tz2p triple zeta basis plus double polarization (Ahlrichs) 9 0 0 0 0 1 1 1 2 2 1 2 2 2 1 2 2 1 1 5 3 2 2 5 2 2 1 1 117805.7900000 17660.2650000 4018.5973000 1136.2231000 368.1206200 .0002418 .0000000 .0000000 .0000000 .0000000 .0000000 .0018743 .0000000 .0000000 .0000000 .0000000 .0000000 .0097363 .0000000 .0000000 .0000000 .0000000 .0000000 .0394947 .0000000 .0000000 .0000000 .0000000 .0000000 .1279717 .0000000 .0000000 .0000000 .0000000 .0000000 130.8615400 50.4790110 20.9168050 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .4287409 .0000000 .0000000 .0000000 .0000000 .1966849 .0000000 .0000000 .0000000 6.3531388 2.4948014 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .5433595 .1943437 1.0000000 .0000000 1.0000000 681.0687900 161.1135900 51.3866370 18.9585120 3.0035158 .0023659 .0000000 .0000000 .0000000 .0000000 .0189407 .0000000 .0000000 .0000000 .0000000 .0878451 .0000000 .0000000 .0000000 .0000000 .2570744 .0000000 .0000000 .0000000 .0000000 .3715236 .0000000 .0000000 .0000000 .0000000 7.4565293 1.0609361 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3945202 .1332328 1.0000000 .0000000 .0000000 1.0000000 .38 1.000000 1.13 1.000000 CL:tzplarge triple zeta basis plus polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 1 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 5 2 2 1 1 319768.1291700 47908.9796190 10902.3385640 3085.0548754 1001.7669156 355.7732035 .0001408 .0000000 .0000000 .0000000 .0000000 .0000000 .0010935 .0000000 .0000000 .0000000 .0000000 .0000000 .0057278 .0000000 .0000000 .0000000 .0000000 .0000000 .0238813 .0000000 .0000000 .0000000 .0000000 .0000000 .0840298 .0000000 .0000000 .0000000 .0000000 .0000000 .2503772 .0000000 .0000000 .0000000 .0000000 .0000000 133.8946826 53.1410351 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 22.0376834 6.6684151 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.5758319 .5365878 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1936542 1.0000000 .0000000 .0000000 .0000000 .0000000 1156.9470248 274.1852660 88.2480743 33.0408136 13.4730800 .0010276 .0000000 .0000000 .0000000 .0000000 .0000000 .0085972 .0000000 .0000000 .0000000 .0000000 .0000000 .0431486 .0000000 .0000000 .0000000 .0000000 .0000000 .1482811 .0000000 .0000000 .0000000 .0000000 .0000000 .3370819 .0000000 .0000000 .0000000 .0000000 .0000000 2.4439377 5.6972339 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .8761654 .3331650 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1186161 1.0000000 .6500000 1.000000 CL:tz2plarge triple zeta basis plus double polarization (Ahlrichs) 11 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 1 6 2 2 2 1 5 2 2 1 1 1 319768.1291700 47908.9796190 10902.3385640 3085.0548754 1001.7669156 355.7732035 .0001408 .0000000 .0000000 .0000000 .0000000 .0000000 .0010935 .0000000 .0000000 .0000000 .0000000 .0000000 .0057278 .0000000 .0000000 .0000000 .0000000 .0000000 .0238813 .0000000 .0000000 .0000000 .0000000 .0000000 .0840298 .0000000 .0000000 .0000000 .0000000 .0000000 .2503772 .0000000 .0000000 .0000000 .0000000 .0000000 133.8946826 53.1410351 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 22.0376834 6.6684151 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.5758319 .5365878 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1936542 1.0000000 .0000000 .0000000 .0000000 .0000000 1156.9470248 274.1852660 88.2480743 33.0408136 13.4730800 .0010276 .0000000 .0000000 .0000000 .0000000 .0000000 .0085972 .0000000 .0000000 .0000000 .0000000 .0000000 .0431486 .0000000 .0000000 .0000000 .0000000 .0000000 .1482811 .0000000 .0000000 .0000000 .0000000 .0000000 .3370819 .0000000 .0000000 .0000000 .0000000 .0000000 2.4439377 5.6972339 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .8761654 .3331650 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1186161 1.0000000 .38 1.000000 1.13 1.000000 HE:dzp double zeta basis plus polarization (Ahlrichs) 2 0 1 2 1 4 1 38.3549367 5.7689081 1.2399407 .2975782 .0238143 .0000000 .1549091 .0000000 .4699810 .0000000 .0000000 1.0000000 1.0000000 1.0000000 HE:tzp triple zeta basis plus polarization (Ahlrichs) 3 0 0 1 1 2 1 3 2 1 98.0783216 14.7644042 3.3185831 .0075803 .0000000 .0000000 .0548486 .0000000 .0000000 .2207438 .0000000 .0000000 .8741387 .2445990 1.0000000 .0000000 .0000000 1.0000000 1.0000000 1.0000000 HE:tzplarge triple zeta basis plus polarization (Ahlrichs) 3 0 0 1 1 2 1 4 2 1 234.0637236 35.1740491 7.9911143 2.2124231 .0025863 .0000000 .0000000 .0195239 .0000000 .0000000 .0909818 .0000000 .0000000 .2720056 .0000000 .0000000 .6670699 .2089476 1.0000000 .0000000 .0000000 1.0000000 1.0000000 1.0000000 S:svp split valence basis plus polarization (Ahlrichs) 6 0 0 0 1 1 2 1 1 2 1 2 1 5 3 2 5 2 1 9184.9303010 1381.5105503 313.8714758 88.0538706 27.0399149 -.0022294 .0000000 .0000000 .0000000 -.0166830 .0000000 .0000000 .0000000 -.0752624 .0000000 .0000000 .0000000 -.1937683 .0000000 .0000000 .0000000 -.1771802 .0000000 .0000000 .0000000 45.6487313 4.9664522 2.0116242 -.1073606 .0000000 .0000000 .6506629 .0000000 .0000000 .5971216 .0000000 .0000000 .3566108 .1350722 1.0000000 .0000000 .0000000 1.0000000 261.9823344 61.3068947 19.1037299 6.6567720 2.3959635 -.0092730 .0000000 .0000000 -.0665477 .0000000 .0000000 -.2482860 .0000000 .0000000 -.4870385 .0000000 .0000000 -.3933785 .0000000 .0000000 .6177616 .1699338 1.0000000 .0000000 .0000000 1.0000000 .5500000 1.0000000 S:dzp double zeta basis plus polarization (Ahlrichs) 7 0 0 0 1 1 1 2 1 2 3 1 2 1 1 5 3 3 4 2 1 1 49931.3060000 7490.2711000 1705.1055000 483.4788400 158.9058900 .0006327 .0000000 .0000000 .0000000 .0000000 .0000000 .0048859 .0000000 .0000000 .0000000 .0000000 .0000000 .0249720 .0000000 .0000000 .0000000 .0000000 .0000000 .0954541 .0000000 .0000000 .0000000 .0000000 .0000000 .2601100 .0000000 .0000000 .0000000 .0000000 .0000000 58.4131860 22.8417670 5.3498518 .4609598 .0000000 .0000000 .0000000 .0000000 .3130623 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.0927789 .4422500 .1587434 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 253.9644200 59.3945760 18.4938710 6.4332816 .0098390 .0000000 .0000000 .0000000 .0702418 .0000000 .0000000 .0000000 .2588756 .0000000 .0000000 .0000000 .4971732 .0000000 .0000000 .0000000 2.3192912 .5741082 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1615119 1.0000000 .5500000 1.0000000 S:tzp triple zeta basis plus polarization (Ahlrichs) 8 0 0 0 0 1 1 1 2 1 2 2 2 1 2 2 1 5 3 2 2 5 2 2 1 103953.9500000 15583.7860000 3546.1293000 1002.6808000 324.9028800 .0002474 .0000000 .0000000 .0000000 .0000000 .0000000 .0019178 .0000000 .0000000 .0000000 .0000000 .0000000 .0099610 .0000000 .0000000 .0000000 .0000000 .0000000 .0403864 .0000000 .0000000 .0000000 .0000000 .0000000 .1306752 .0000000 .0000000 .0000000 .0000000 .0000000 115.5122500 44.5282100 18.3978920 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .5040355 .0000000 .0000000 .0000000 .0000000 .2306805 .0000000 .0000000 .0000000 5.5100683 2.1259867 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .4369189 .1573085 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 606.6936700 143.5069600 45.7461600 16.8729120 6.6399196 .0023230 .0000000 .0000000 .0000000 .0000000 .0185705 .0000000 .0000000 .0000000 .0000000 .0860327 .0000000 .0000000 .0000000 .0000000 .2524843 .0000000 .0000000 .0000000 .0000000 .4463274 .0000000 .0000000 .0000000 .0000000 2.6727135 1.0000089 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3543894 .1167130 1.0000000 .0000000 .0000000 1.0000000 .5500000 1.0000000 S:tz2p triple zeta basis plus double polarization (Ahlrichs) 9 0 0 0 0 1 1 1 2 2 1 2 2 2 1 2 2 1 1 5 3 2 2 5 2 2 1 1 103953.9500000 15583.7860000 3546.1293000 1002.6808000 324.9028800 .0002474 .0000000 .0000000 .0000000 .0000000 .0000000 .0019178 .0000000 .0000000 .0000000 .0000000 .0000000 .0099610 .0000000 .0000000 .0000000 .0000000 .0000000 .0403864 .0000000 .0000000 .0000000 .0000000 .0000000 .1306752 .0000000 .0000000 .0000000 .0000000 .0000000 115.5122500 44.5282100 18.3978920 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .5040355 .0000000 .0000000 .0000000 .0000000 .2306805 .0000000 .0000000 .0000000 5.5100683 2.1259867 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .4369189 .1573085 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 606.6936700 143.5069600 45.7461600 16.8729120 6.6399196 .0023230 .0000000 .0000000 .0000000 .0000000 .0185705 .0000000 .0000000 .0000000 .0000000 .0860327 .0000000 .0000000 .0000000 .0000000 .2524843 .0000000 .0000000 .0000000 .0000000 .4463274 .0000000 .0000000 .0000000 .0000000 2.6727135 1.0000089 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3543894 .1167130 1.0000000 .0000000 .0000000 1.0000000 .320000 1.0000000 .950000 1.0000000 S:tzplarge triple zeta basis plus polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 1 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 5 2 2 1 1 275780.0157300 41318.9953020 9402.7101710 2660.7021742 863.9857213 306.8457959 .0001352 .0000000 .0000000 .0000000 .0000000 .0000000 .0010503 .0000000 .0000000 .0000000 .0000000 .0000000 .0055006 .0000000 .0000000 .0000000 .0000000 .0000000 .0229221 .0000000 .0000000 .0000000 .0000000 .0000000 .0805238 .0000000 .0000000 .0000000 .0000000 .0000000 .2389238 .0000000 .0000000 .0000000 .0000000 .0000000 115.4687324 45.8235092 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 19.0142469 5.7318144 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.1808367 .4323321 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1568176 1.0000000 .0000000 .0000000 .0000000 .0000000 987.5520971 234.0227780 75.2524382 28.1279784 11.4377656 .0010198 .0000000 .0000000 .0000000 .0000000 .0000000 .0084993 .0000000 .0000000 .0000000 .0000000 .0000000 .0423620 .0000000 .0000000 .0000000 .0000000 .0000000 .1442394 .0000000 .0000000 .0000000 .0000000 .0000000 .3239160 .0000000 .0000000 .0000000 .0000000 .0000000 4.8115565 2.0447365 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .7207799 .2746371 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0985873 1.0000000 .5500000 1.0000000 S:tz2plarge triple zeta basis plus double polarization (Ahlrichs) 11 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 1 6 2 2 2 1 5 2 2 1 1 1 275780.0157300 41318.9953020 9402.7101710 2660.7021742 863.9857213 306.8457959 .0001352 .0000000 .0000000 .0000000 .0000000 .0000000 .0010503 .0000000 .0000000 .0000000 .0000000 .0000000 .0055006 .0000000 .0000000 .0000000 .0000000 .0000000 .0229221 .0000000 .0000000 .0000000 .0000000 .0000000 .0805238 .0000000 .0000000 .0000000 .0000000 .0000000 .2389238 .0000000 .0000000 .0000000 .0000000 .0000000 115.4687324 45.8235092 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 19.0142469 5.7318144 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 2.1808367 .4323321 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1568176 1.0000000 .0000000 .0000000 .0000000 .0000000 987.5520971 234.0227780 75.2524382 28.1279784 11.4377656 .0010198 .0000000 .0000000 .0000000 .0000000 .0000000 .0084993 .0000000 .0000000 .0000000 .0000000 .0000000 .0423620 .0000000 .0000000 .0000000 .0000000 .0000000 .1442394 .0000000 .0000000 .0000000 .0000000 .0000000 .3239160 .0000000 .0000000 .0000000 .0000000 .0000000 4.8115565 2.0447365 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .7207799 .2746371 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0985873 1.0000000 .32000 1.0000000 .95000 1.0000000 LI:svp split valence basis plus polarization (Ahlrichs) 3 0 0 1 1 2 1 5 2 1 266.2778552 40.0697834 9.0559944 2.4503009 .7220957 .0064920 .0000000 .0000000 .0477479 .0000000 .0000000 .2026880 .0000000 .0000000 .4860657 .0000000 .0000000 .4362698 .0000000 .0000000 .0528109 .0209609 1.0000000 .0000000 .0000000 1.0000000 .1700000 1.0000000 LI:dzp double zeta basis plus polarization (Ahlrichs) 3 0 0 1 1 3 1 5 3 1 1484.2786000 222.6999200 50.6845460 14.3166660 4.5943260 .0007625 .0000000 .0000000 .0000000 .0058725 .0000000 .0000000 .0000000 .0296858 .0000000 .0000000 .0000000 .1098372 .0000000 .0000000 .0000000 .2853470 .0000000 .0000000 .0000000 1.5829911 .5622589 .0478711 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .1700000 1.0000000 LI:tzp triple zeta basis plus polarization (Ahlrichs) 3 0 0 1 1 3 1 6 3 1 1666.7621299 250.0454987 56.9050887 16.0727967 5.1536464 1.7619301 .0007265 .0000000 .0000000 .0000000 .0056016 .0000000 .0000000 .0000000 .0284510 .0000000 .0000000 .0000000 .1069494 .0000000 .0000000 .0000000 .2886318 .0000000 .0000000 .0000000 .5013777 .0000000 .0000000 .0000000 .6133421 .0765894 .0292734 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .1700000 1.0000000 LI:tzplarge triple zeta basis plus polarization (Ahlrichs) 4 0 0 0 1 1 3 2 1 5 3 2 1 3341.4028812 500.9515931 114.0110311 32.2654731 10.4720585 .0006883 .0000000 .0000000 .0000000 .0000000 .0000000 .0053296 .0000000 .0000000 .0000000 .0000000 .0000000 .0275644 .0000000 .0000000 .0000000 .0000000 .0000000 .1098824 .0000000 .0000000 .0000000 .0000000 .0000000 .3394305 .0000000 .0000000 .0000000 .0000000 .0000000 3.6978284 1.3712085 .5190846 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0745329 .0282336 1.0000000 .0000000 .0000000 1.0000000 .1700000 1.0000000 O:pz2p pentuple zeta plus double polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 4 2 2 1 1 125915.6144200 18852.6248400 4289.0658708 1214.2628862 395.7828657 142.5727043 .0000390 .0000000 .0000000 .0000000 .0000000 .0000000 .0003030 .0000000 .0000000 .0000000 .0000000 .0000000 .0015904 .0000000 .0000000 .0000000 .0000000 .0000000 .0066652 .0000000 .0000000 .0000000 .0000000 .0000000 .0236855 .0000000 .0000000 .0000000 .0000000 .0000000 .0721652 .0000000 .0000000 .0000000 .0000000 .0000000 55.2758926 22.6545067 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 9.7161218 4.2513578 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.3698363 .5331786 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .2013027 1.0000000 .0000000 .0000000 .0000000 .0000000 191.0999422 45.2137232 14.3498880 5.2421108 .0008567 .0000000 .0000000 .0000000 .0000000 .0068357 .0000000 .0000000 .0000000 .0000000 .0319135 .0000000 .0000000 .0000000 .0000000 .1043636 .0000000 .0000000 .0000000 .0000000 2.0791956 .8426972 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3361151 .1286322 1.0000000 .0000000 .0000000 1.0000000 0.69 1.0000000 2.08 1.0000000 O:pz3d2f pentuple zeta plus triple polarization plus two f functions (Ahlrichs) 13 0 0 0 0 0 1 1 1 2 2 2 3 3 1 2 2 2 1 1 2 2 1 1 1 1 1 6 2 2 2 1 4 2 2 1 1 1 1 1 125915.6144200 18852.6248400 4289.0658708 1214.2628862 395.7828657 142.5727043 .0000390 .0000000 .0000000 .0000000 .0000000 .0000000 .0003030 .0000000 .0000000 .0000000 .0000000 .0000000 .0015904 .0000000 .0000000 .0000000 .0000000 .0000000 .0066652 .0000000 .0000000 .0000000 .0000000 .0000000 .0236855 .0000000 .0000000 .0000000 .0000000 .0000000 .0721652 .0000000 .0000000 .0000000 .0000000 .0000000 55.2758926 22.6545067 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 9.7161218 4.2513578 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.3698363 .5331786 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .2013027 1.0000000 .0000000 .0000000 .0000000 .0000000 191.0999422 45.2137232 14.3498880 5.2421108 .0008567 .0000000 .0000000 .0000000 .0000000 .0068357 .0000000 .0000000 .0000000 .0000000 .0319135 .0000000 .0000000 .0000000 .0000000 .1043636 .0000000 .0000000 .0000000 .0000000 2.0791956 .8426972 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3361151 .1286322 1.0000000 .0000000 .0000000 1.0000000 3.775 1.0000000 1.300 1.0000000 0.444 1.0000000 2.666 1.0000000 0.859 1.0000000 F:pz2p pentuple zeta basis plus double polarization (AHlrichs) 10 0 0 0 0 0 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 4 2 2 1 1 159499.7949700 23891.6072210 5440.0598370 1541.5172577 502.7160162 181.0928902 .0000391 .0000000 .0000000 .0000000 .0000000 .0000000 .0003038 .0000000 .0000000 .0000000 .0000000 .0000000 .0015927 .0000000 .0000000 .0000000 .0000000 .0000000 .0066685 .0000000 .0000000 .0000000 .0000000 .0000000 .0237004 .0000000 .0000000 .0000000 .0000000 .0000000 .0723292 .0000000 .0000000 .0000000 .0000000 .0000000 70.1904245 28.7684434 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 12.3465131 5.4103891 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.7707870 .6868536 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .2573326 1.0000000 .0000000 .0000000 .0000000 .0000000 241.1554214 57.0624884 18.1418258 6.6521340 .0008499 .0000000 .0000000 .0000000 .0000000 .0068133 .0000000 .0000000 .0000000 .0000000 .0320035 .0000000 .0000000 .0000000 .0000000 .1036771 .0000000 .0000000 .0000000 .0000000 2.6399927 1.0645960 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4195656 .1575643 1.0000000 .0000000 .0000000 1.0000000 0.81000000 1.0000000 2.420000 1.0000000 F:pz3d2f pentuple zeta basis plus triple polarization and two f-functions (AHlrichs) 13 0 0 0 0 0 1 1 1 2 2 2 3 3 1 2 2 2 1 1 2 2 1 1 1 1 1 6 2 2 2 1 4 2 2 1 1 1 1 1 159499.7949700 23891.6072210 5440.0598370 1541.5172577 502.7160162 181.0928902 .0000391 .0000000 .0000000 .0000000 .0000000 .0000000 .0003038 .0000000 .0000000 .0000000 .0000000 .0000000 .0015927 .0000000 .0000000 .0000000 .0000000 .0000000 .0066685 .0000000 .0000000 .0000000 .0000000 .0000000 .0237004 .0000000 .0000000 .0000000 .0000000 .0000000 .0723292 .0000000 .0000000 .0000000 .0000000 .0000000 70.1904245 28.7684434 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 12.3465131 5.4103891 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.7707870 .6868536 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .2573326 1.0000000 .0000000 .0000000 .0000000 .0000000 241.1554214 57.0624884 18.1418258 6.6521340 .0008499 .0000000 .0000000 .0000000 .0000000 .0068133 .0000000 .0000000 .0000000 .0000000 .0320035 .0000000 .0000000 .0000000 .0000000 .1036771 .0000000 .0000000 .0000000 .0000000 2.6399927 1.0645960 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4195656 .1575643 1.0000000 .0000000 .0000000 1.0000000 5.0140000 1.0000000 0.0000000 0.0000000 1.7250000 1.0000000 0.0000000 0.0000000 0.5860000 1.0000000 0.0000000 0.0000000 3.5620000 1.0000000 0.0000000 0.0000000 1.1480000 1.0000000 0.0000000 0.0000000 CL:qz2p quadruple zeta basis plus double polarization (Ahlrichs) 12 0 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 2 1 1 2 2 2 1 1 6 2 2 2 2 1 6 2 2 2 1 1 676289.2509400101324.8846700 23068.6874070 6536.5232367 2132.1154941 767.8623491 .0000473 .0000000 .0000000 .0000000 .0000000 .0000000 .0003677 .0000000 .0000000 .0000000 .0000000 .0000000 .0019294 .0000000 .0000000 .0000000 .0000000 .0000000 .0080921 .0000000 .0000000 .0000000 .0000000 .0000000 .0289165 .0000000 .0000000 .0000000 .0000000 .0000000 .0897729 .0000000 .0000000 .0000000 .0000000 .0000000 297.3065363 121.8337344 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 52.3488890 23.0473669 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 8.1455364 3.6536757 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.6859778 .5124639 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1819687 1.0000000 .0000000 .0000000 .0000000 .0000000 2951.9051373 699.1669238 226.9702838 86.2870692 36.0682529 15.9508255 .0002290 .0000000 .0000000 .0000000 .0000000 .0000000 .0020017 .0000000 .0000000 .0000000 .0000000 .0000000 .0109726 .0000000 .0000000 .0000000 .0000000 .0000000 .0440610 .0000000 .0000000 .0000000 .0000000 .0000000 .1354339 .0000000 .0000000 .0000000 .0000000 .0000000 .3064716 .0000000 .0000000 .0000000 .0000000 .0000000 3.2630665 7.1919747 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.4294059 .6342979 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2583808 .0997628 1.0000000 .0000000 1.0000000 .38 1.0000000 1.13 1.00000000 N:pz2p pentuple zeta basis plus double polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 4 2 2 1 1 95630.8094580 14346.1749930 3266.3047300 924.8837440 301.5424457 108.6740555 .0000391 .0000000 .0000000 .0000000 .0000000 .0000000 .0003035 .0000000 .0000000 .0000000 .0000000 .0000000 .0015925 .0000000 .0000000 .0000000 .0000000 .0000000 .0066721 .0000000 .0000000 .0000000 .0000000 .0000000 .0236854 .0000000 .0000000 .0000000 .0000000 .0000000 .0720061 .0000000 .0000000 .0000000 .0000000 .0000000 42.1516475 17.2711312 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 7.3970846 3.2275503 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0161596 .3970172 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1514180 1.0000000 .0000000 .0000000 .0000000 .0000000 150.0821551 35.5068026 11.2482901 4.0898740 -.0008612 .0000000 .0000000 .0000000 .0000000 -.0068455 .0000000 .0000000 .0000000 .0000000 -.0317716 .0000000 .0000000 .0000000 .0000000 -.1052638 .0000000 .0000000 .0000000 .0000000 1.6217042 .6639589 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2707180 .1067811 1.0000000 .0000000 .0000000 1.0000000 .5800000 1.0000000 .0000000 .0000000 1.730000 1.0000000 .0000000 .0000000 N:pz3d2f pentuple zeta basis plus triple polarization plus two f-functions (Ahlrichs) 13 0 0 0 0 0 1 1 1 2 2 2 3 3 1 2 2 2 1 1 2 2 1 1 1 1 1 6 2 2 2 1 4 2 2 1 1 1 1 1 95630.8094580 14346.1749930 3266.3047300 924.8837440 301.5424457 108.6740555 .0000391 .0000000 .0000000 .0000000 .0000000 .0000000 .0003035 .0000000 .0000000 .0000000 .0000000 .0000000 .0015925 .0000000 .0000000 .0000000 .0000000 .0000000 .0066721 .0000000 .0000000 .0000000 .0000000 .0000000 .0236854 .0000000 .0000000 .0000000 .0000000 .0000000 .0720061 .0000000 .0000000 .0000000 .0000000 .0000000 42.1516475 17.2711312 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 7.3970846 3.2275503 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.0161596 .3970172 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1514180 1.0000000 .0000000 .0000000 .0000000 .0000000 150.0821551 35.5068026 11.2482901 4.0898740 -.0008612 .0000000 .0000000 .0000000 .0000000 -.0068455 .0000000 .0000000 .0000000 .0000000 -.0317716 .0000000 .0000000 .0000000 .0000000 -.1052638 .0000000 .0000000 .0000000 .0000000 1.6217042 .6639589 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2707180 .1067811 1.0000000 .0000000 .0000000 1.0000000 2.837 1.0000000 .0000000 .0000000 0.968 1.0000000 .0000000 .0000000 0.335 1.0000000 2.027 1.0000000 0.685 1.0000000 P:qz2p quadruple zeta basis plus double polarization (Ahlrichs) 12 0 0 0 0 0 0 1 1 1 1 2 2 1 2 2 2 2 1 1 2 2 2 1 1 6 2 2 2 2 1 6 2 2 2 1 1 561557.2068700 84013.6540740 19095.5908820 5405.0469480 1762.2518102 634.5854892 .0000307 .0000000 .0000000 .0000000 .0000000 .0000000 .0002390 .0000000 .0000000 .0000000 .0000000 .0000000 .0012566 .0000000 .0000000 .0000000 .0000000 .0000000 .0052773 .0000000 .0000000 .0000000 .0000000 .0000000 .0188835 .0000000 .0000000 .0000000 .0000000 .0000000 .0587994 .0000000 .0000000 .0000000 .0000000 .0000000 245.7227609 100.6294056 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 43.0942762 18.8336983 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 6.8319095 3.0821108 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.3805386 .3383060 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1202471 1.0000000 .0000000 .0000000 .0000000 .0000000 2227.1309170 526.4780937 170.6930633 64.8084344 27.0708331 12.0059024 .0002056 .0000000 .0000000 .0000000 .0000000 .0000000 .0018006 .0000000 .0000000 .0000000 .0000000 .0000000 .0098265 .0000000 .0000000 .0000000 .0000000 .0000000 .0391053 .0000000 .0000000 .0000000 .0000000 .0000000 .1186518 .0000000 .0000000 .0000000 .0000000 .0000000 .2635493 .0000000 .0000000 .0000000 .0000000 .0000000 5.4598895 2.5123390 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 1.1518272 .4700651 1.0000000 .0000000 .0000000 0.0000000 1.0000000 .0000000 .1884760 .0732866 1.0000000 .0000000 .0000000 0.0000000 1.0000000 .0000000 .26 1.0000000 .78 1.0000000 B:svp split valence (7s4p primitive) plus polarization (Ahlrichs basis) 5 0 0 1 1 2 1 2 1 1 1 5 2 3 1 1 839.3183009 126.2646484 28.6206008 7.8793723 2.4088857 -.0055929 .0000000 .0000000 -.0415655 .0000000 .0000000 -.1829982 .0000000 .0000000 -.4654039 .0000000 .0000000 -.4417388 .0000000 .0000000 .2510511 .0836489 1.0000000 .0000000 .0000000 1.0000000 6.0332224 1.2499158 .3387168 -.0356037 .0000000 -.1989578 .0000000 -.5085020 .0000000 .0964156 1.0000000 .5000000 1.0000000 B:dzp double polarization (8s4p primitive) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 1 1 1 1 5 2 1 3 1 1 2410.2061000 361.8699200 82.3085930 23.1099420 7.2517259 .0017550 .0000000 .0000000 .0000000 .0134364 .0000000 .0000000 .0000000 .0663690 .0000000 .0000000 .0000000 .2302530 .0000000 .0000000 .0000000 .5149821 .0000000 .0000000 .0000000 2.3666469 .3598708 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .1116289 1.0000000 6.0017073 1.2401097 .3366802 -.0355453 .0000000 -.1983450 .0000000 -.5047873 .0000000 .0955909 1.0000000 .5000000 1.0000000 B:tzplarge triple zeta (10s6p primitives) plus polarization (Ahlrichs basis) 7 0 0 0 0 1 1 2 1 2 2 1 1 2 1 5 2 2 1 4 2 1 5658.4992000 848.6970300 193.1365600 54.5863170 17.6001260 .0005521 .0000000 .0000000 .0000000 .0000000 .0000000 .0042651 .0000000 .0000000 .0000000 .0000000 .0000000 .0218532 .0000000 .0000000 .0000000 .0000000 .0000000 .0845707 .0000000 .0000000 .0000000 .0000000 .0000000 .2430476 .0000000 .0000000 .0000000 .0000000 .0000000 6.1269618 2.2245270 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .5565035 .2387623 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0857940 1.0000000 22.4558020 5.1030675 1.4984096 .5098907 -.0050261 .0000000 .0000000 -.0328270 .0000000 .0000000 -.1314094 .0000000 .0000000 -.3312526 .0000000 .0000000 .1819135 .0648272 1.0000000 .0000000 .0000000 1.0000000 .5000000 1.0000000 B:tzp triple zeta (9s5p primitives) plus polarization (Ahlrichs basis) 6 0 0 0 1 1 2 1 2 2 1 2 1 5 2 2 3 2 1 4896.2210000 734.4699800 167.1525300 47.2546880 15.2538150 .0006649 .0000000 .0000000 .0000000 .0000000 .0051312 .0000000 .0000000 .0000000 .0000000 .0261714 .0000000 .0000000 .0000000 .0000000 .0997066 .0000000 .0000000 .0000000 .0000000 .2753155 .0000000 .0000000 .0000000 .0000000 5.3325783 1.9406529 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3313052 .1040601 1.0000000 .0000000 .0000000 1.0000000 12.0543230 2.6121298 .7469676 -.0134352 .0000000 .0000000 -.0819531 .0000000 .0000000 -.2840766 .0000000 .0000000 .2387489 .0772200 1.0000000 .0000000 .0000000 1.0000000 .5000000 1.0000000 B:tz2p triple zeta (9s5p primitives) plus double polarization (Ahlrichs basis) 7 0 0 0 1 1 2 2 1 2 2 1 2 1 1 5 2 2 3 2 1 1 4896.2210000 734.4699800 167.1525300 47.2546880 15.2538150 .0006649 .0000000 .0000000 .0000000 .0000000 .0051312 .0000000 .0000000 .0000000 .0000000 .0261714 .0000000 .0000000 .0000000 .0000000 .0997066 .0000000 .0000000 .0000000 .0000000 .2753155 .0000000 .0000000 .0000000 .0000000 5.3325783 1.9406529 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .3313052 .1040601 1.0000000 .0000000 .0000000 1.0000000 12.0543230 2.6121298 .7469676 -.0134352 .0000000 .0000000 -.0819531 .0000000 .0000000 -.2840766 .0000000 .0000000 .2387489 .0772200 1.0000000 .0000000 .0000000 1.0000000 .2900000 1.0000000 .8700000 1.0000000 B:qzp quadruple zeta (11s7p primitives) plus polarization (Ahlrichs basis) 7 0 0 0 1 1 1 2 1 3 2 1 2 1 1 6 3 2 4 2 1 1 13036.4895210 1953.9818502 444.6779894 125.8369861 40.8628349 14.4630144 .0002129 .0000000 .0000000 .0000000 .0000000 .0000000 .0016510 .0000000 .0000000 .0000000 .0000000 .0000000 .0085903 .0000000 .0000000 .0000000 .0000000 .0000000 .0349855 .0000000 .0000000 .0000000 .0000000 .0000000 .1147942 .0000000 .0000000 .0000000 .0000000 .0000000 .2912867 .0000000 .0000000 .0000000 .0000000 .0000000 5.3553845 2.0214610 .4695345 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2008720 .0776474 1.0000000 .0000000 .0000000 1.0000000 40.0062556 9.3434421 2.8365145 .9913531 .0019679 .0000000 .0000000 .0000000 .0140139 .0000000 .0000000 .0000000 .0591044 .0000000 .0000000 .0000000 .1815970 .0000000 .0000000 .0000000 .3759004 .1457794 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0561127 1.0000000 .5000000 1.0000000 B:qz2p quadruple zeta (11s7p primitives) plus double polarization (Ahlrichs basis) 8 0 0 0 1 1 1 2 2 1 3 2 1 2 1 1 1 6 3 2 4 2 1 1 1 13036.4895210 1953.9818502 444.6779894 125.8369861 40.8628349 14.4630144 .0002129 .0000000 .0000000 .0000000 .0000000 .0000000 .0016510 .0000000 .0000000 .0000000 .0000000 .0000000 .0085903 .0000000 .0000000 .0000000 .0000000 .0000000 .0349855 .0000000 .0000000 .0000000 .0000000 .0000000 .1147942 .0000000 .0000000 .0000000 .0000000 .0000000 .2912867 .0000000 .0000000 .0000000 .0000000 .0000000 5.3553845 2.0214610 .4695345 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2008720 .0776474 1.0000000 .0000000 .0000000 1.0000000 40.0062556 9.3434421 2.8365145 .9913531 .0019679 .0000000 .0000000 .0000000 .0140139 .0000000 .0000000 .0000000 .0591044 .0000000 .0000000 .0000000 .1815970 .0000000 .0000000 .0000000 .3759004 .1457794 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0561127 1.0000000 .2900000 1.0000000 .8700000 1.0000000 C:pz2p pentuple zeta basis plus double polarization (Ahlrichs) 10 0 0 0 0 0 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 6 2 2 2 1 4 2 2 1 1 69878.3252650 10475.3482480 2384.9863261 675.5202814 220.3028159 79.4139307 .0000392 .0000000 .0000000 .0000000 .0000000 .0000000 .0003040 .0000000 .0000000 .0000000 .0000000 .0000000 .0015946 .0000000 .0000000 .0000000 .0000000 .0000000 .0066765 .0000000 .0000000 .0000000 .0000000 .0000000 .0236788 .0000000 .0000000 .0000000 .0000000 .0000000 .0718320 .0000000 .0000000 .0000000 .0000000 .0000000 30.8033819 12.6095313 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 5.3876356 2.3419261 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .7143460 .2818262 1.0000000 .0000000 1.0000000 .1088515 1.0000000 .0000000 106.2506215 25.1237401 7.9290068 2.8598920 .0008281 .0065080 .0296961 .0988884 1.1286219 .4623700 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1899461 .0761449 1.0000000 .0000000 .0000000 1.0000000 .4600000 1.0000000 1.390000 1.0000000 C:pz3d2f pentuple zeta basis plus triple polarization plus 2 f (Ahlrichs) 13 0 0 0 0 0 1 1 1 2 2 2 3 3 1 2 2 2 1 1 2 2 1 1 1 1 1 6 2 2 2 1 4 2 2 1 1 1 1 1 69878.3252650 10475.3482480 2384.9863261 675.5202814 220.3028159 79.4139307 .0000392 .0000000 .0000000 .0000000 .0000000 .0000000 .0003040 .0000000 .0000000 .0000000 .0000000 .0000000 .0015946 .0000000 .0000000 .0000000 .0000000 .0000000 .0066765 .0000000 .0000000 .0000000 .0000000 .0000000 .0236788 .0000000 .0000000 .0000000 .0000000 .0000000 .0718320 .0000000 .0000000 .0000000 .0000000 .0000000 30.8033819 12.6095313 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 5.3876356 2.3419261 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .7143460 .2818262 1.0000000 .0000000 1.0000000 .1088515 1.0000000 .0000000 106.2506215 25.1237401 7.9290068 2.8598920 .0008281 .0000000 .0000000 .0000000 .0000000 .0065080 .0000000 .0000000 .0000000 .0000000 .0296961 .0000000 .0000000 .0000000 .0000000 .0988884 .0000000 .0000000 .0000000 .0000000 1.1286219 .4623700 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .1899461 .0761449 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 1.84800000 1.0000000 0.6490000 1.0000000 0.2280000 1.0000000 1.419 1.0000000 0.485 1.0000000 H:pz3p pentuple zeta (8s primitive set) plus triple polarization (Ahlrichs basis) 6 0 0 0 1 1 1 1 2 2 1 1 1 4 2 2 1 1 1 418.56108023 62.745732323 14.279648916 4.0418299129 .0026559 .0205875 .1069490 .4333780 1.3163925229 .47346270504 1.0000000 .0000000 .0000000 1.000000 .18280016580 .072884437787 1.0000000 .0000000 .0000000 1.000000 2.2920000 1.0000000 0.8380000 1.0000000 0.2920000 1.0000000 References for Basis sets: A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571 The polarization functions for the pz3p2f basis were taken from Dunnings correlation consistent PVQZ basis, f-function exponents for the qz2p1f basis were taken from the PVTZ basis of Dunning. H:PBS (6.4)/[3.2] POLARIZED BASIS SET FROM SADLEJ 2 0 1 3 2 6 4 33.865014 5.094788 1.158786 0.325840 0.102741 0.0324000 0.0060680 0.0000000 0.0000000 0.0453160 0.0000000 0.0000000 0.2028460 0.0000000 0.0000000 0.5037090 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.158800 0.325800 0.102700 0.032400 0.1884400 0.0000000 0.8824200 0.0000000 0.0000000 0.1178000 0.0000000 0.0042000 C:PBS (10.6.4)/[5.3.2] POLARIZED BASIS SET FROM SADLEJ 4 0 0 1 2 1 4 3 2 5 5 6 4 5240.6353 782.20480 178.35083 50.815942 16.823562 0.000937 0.007228 0.036344 0.130600 0.318931 6.175776 2.418049 0.511900 0.156590 0.047900 0.4387420 0.0000000 0.0000000 0.0000000 0.2149740 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 18.841800 4.159240 1.206710 0.385540 0.121940 0.038568 0.0138870 0.0000000 0.0000000 0.0862790 0.0000000 0.0000000 0.2887440 0.0000000 0.0000000 0.4994110 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.206700 0.385500 0.121900 0.038600 0.2628500 0.0000000 0.8043000 0.0000000 0.0000000 0.6535000 0.0000000 0.8636000 N:PBS (10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ 4 0 0 1 2 1 4 3 2 5 5 6 4 8104.07160 1216.02150 277.23428 76.904023 25.874419 0.0008020 0.0061740 0.0312330 0.1151980 0.2969510 9.346767 3.579794 0.739610 0.222617 0.067006 0.4473490 0.0000000 0.0000000 0.0000000 0.2450030 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 26.868987 5.991227 1.750842 0.560511 0.175948 0.055231 0.0144780 0.0000000 0.0000000 0.0911560 0.0000000 0.0000000 0.2974200 0.0000000 0.0000000 0.4937960 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.75080 0.56050 0.17959 0.05520 0.2247700 0.0000000 0.6595600 0.0000000 0.0000000 0.8713600 0.0000000 0.7042200 O:PBS (10.6.4)/[5.3.2] POLARIZED 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0.0000000 0.2391150 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 44.147303 9.993426 2.953246 0.918597 0.266824 0.077500 0.0165090 0.0000000 0.0000000 0.1034810 0.0000000 0.0000000 0.3154810 0.0000000 0.0000000 0.4893530 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2.9532 0.9186 0.2668 0.0775 0.1835400 0.0000000 0.5105800 0.0000000 0.0000000 0.6992500 0.0000000 0.4292600 SI:PBS (14.10.4)/[7.5.2] BASIS FROM SADLEJ 6 0 0 0 1 1 2 1 1 5 1 4 2 6 3 5 6 4 4 69379.23 10354.94 2333.88 657.14 214.30 77.6290 0.0007570 0.0059320 0.0310880 0.1249660 0.3868960 0.5548900 77.6290 30.631 12.801 0.1778820 0.6277560 0.2476310 3.9269 1.4523 0.2562 0.0943 0.0347 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 335.480 78.900 24.988 9.2197 3.6211 1.4513 0.0036160 0.0278660 0.1186780 0.2987500 0.4411920 0.3127010 0.5050 0.1863 0.0654 0.0230 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5050 0.1863 0.0654 0.0230 0.2261000 0.0000000 1.0759000 0.0000000 0.0000000 0.1636000 0.0000000 0.1077000 P:PBS (14.10.4)/[7.5.2] BASIS FROM SADLEJ 6 0 0 0 1 1 2 1 1 5 1 4 2 6 3 5 6 4 4 77492.43 11605.79 2645.96 754.98 248.75 91.157 0.0007870 0.0061090 0.0313680 0.1242910 0.3806820 0.5599890 91.157 36.226 15.211 0.1639970 0.6259270 0.2622110 4.7138 1.7827 0.3425 0.1246 0.0453 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 384.840 90.552 28.806 10.688 4.2521 1.7405 0.0003765 0.0290100 0.1229530 0.3064700 0.4413490 0.2958170 0.5979 0.2292 0.0838 0.0306 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5979 0.2292 0.0838 0.0306 0.3093000 0.0000000 0.9715000 0.0000000 0.0000000 0.1278000 0.0000000 0.0774000 S:PBS (14.10.4)/[7.5.2] BASIS FROM SADLEJ 6 0 0 0 1 1 2 1 1 5 1 4 2 6 3 5 6 4 4 99413.4 13961.7 3169.9 902.46 297.16 108.702 0.0007420 0.0057900 0.0299410 0.1189750 0.3682900 0.5774890 108.702 43.155 18.108 0.1429320 0.6246490 0.2834000 5.5705 2.1427 0.4340 0.1570 0.0568 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 495.04 117.22 37.507 13.910 5.5045 2.2433 0.0031710 0.0246430 0.1078450 0.2884890 0.4881080 0.3205170 0.7762 0.2919 0.1029 0.0363 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.7762 0.2919 0.1029 0.0363 0.2915000 0.0000000 0.8966000 0.0000000 0.0000000 0.1138000 0.0000000 0.0568000 CL:PBS (14.10.4)/[7.5.2] BASIS FROM SADLEJ 6 0 0 0 1 1 2 1 1 5 1 4 2 6 3 5 6 4 4 105818.8 15872.0 3619.70 1030.80 339.910 124.538 0.0007430 0.0057540 0.0296740 0.1179910 0.3653190 0.5811460 124.538 49.514 20.806 0.1375430 0.6229200 0.2901060 6.4648 2.5254 0.5378 0.1935 0.0696 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 589.78 139.85 44.795 16.612 6.5995 2.7141 0.0029820 0.0233750 0.1039980 0.2844300 0.4506860 0.3230640 0.9528 0.3580 0.1250 0.0436 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.9528 0.3580 0.1250 0.0436 0.2853000 0.0000000 0.8169000 0.0000000 0.0000000 0.1013000 0.0000000 0.0430000 LI:PBS (10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ 3 0 1 2 5 3 2 10 6 4 1359.4466 204.02647 46.549541 13.232594 4.286148 1.495542 0.542238 0.073968 0.028095 0.0106710 0.0008440 0.0000000 0.0000000 0.0000000 0.0000000 0.0064860 0.0000000 0.0000000 0.0000000 0.0000000 0.0324770 0.0000000 0.0000000 0.0000000 0.0000000 0.1174200 0.0000000 0.0000000 0.0000000 0.0000000 0.2945800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4495150 0.0000000 0.0000000 0.0000000 0.0000000 0.5422380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4.17 1.17256 0.32927 0.09271 0.02607 0.007331 0.0051120 0.0000000 0.0000000 0.0209070 0.0000000 0.0000000 0.0916720 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(14.10.4)/[7.5.2] POLARIZED BASIS FROM SADLEJ 6 0 0 0 1 1 2 1 1 5 1 4 2 6 3 5 6 4 4 36166.4 5372.58 1213.21 339.62 109.55 38.777 0.0010320 0.0080710 0.0421280 0.1697860 0.5146090 0.3798340 38.777 14.576 5.2699 0.3747630 0.5757710 0.1139280 1.8278 0.6199 0.0572 0.0240 0.0101 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 144.645 33.907 10.629 3.8239 1.4443 0.5526 0.0054570 0.0391380 0.1519240 0.3330980 0.4222840 0.2811970 0.1887 0.0465 0.0163 0.0057 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.4443 0.5526 0.1887 0.0465 0.3513790 0.0000000 0.3782730 0.0000000 0.0000000 0.0111800 0.0000000 0.2787510 MG:PBS (14.10.4)/[7.5.2] POLARIZED BASIS FROM SADLEJ 6 0 0 0 1 1 2 1 1 5 1 4 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0.5718584 -0.5171876 0.1828625 4.728525 2.032967 0.412706 0.156142 0.059074 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 3167.91 762.5044 249.3963 95.23177 39.923010 17.78166 7.677264 3.342064 0.0024643 -0.0009940 0.0002588 0.0195907 -0.0079501 0.0020438 0.0911694 -0.0382891 0.0100386 0.2656020 -0.1169117 0.0302452 0.4355430 -0.2090161 0.0565897 0.3117761 -0.0968376 0.0195855 0.0602091 0.3512283 -0.1056535 -0.0019929 0.5698537 -0.2254965 1.442422 0.44232 0.137772 0.042913 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 96.150010 27.839080 9.851067 3.610187 1.251544 0.0265128 0.0000000 0.1500642 0.0000000 0.3804896 0.0000000 0.0000000 0.4802772 0.0000000 0.2478854 1.442400 0.442300 0.137800 0.042900 0.0039500 0.0000000 0.8038800 0.0000000 0.0000000 0.1348000 0.0000000 0.0623100 27.839100 9.851070 3.610190 1.251540 0.0284410 0.0000000 0.1212280 0.0000000 0.0000000 0.2527710 0.0000000 0.2215790 I:PBS (19.15.12.4)/[11.9.6.2] POLARIZED BASIS FROM SADLEJ 10 0 0 1 1 2 2 2 2 3 3 5 6 4 5 2 2 1 1 1 1 13 6 10 5 4 4 2 2 2 2 1024924.8 154843.13 35646.336 10272.630 3434.4769 1284.4313 525.64189 230.74127 87.255217 39.494464 14.254520 7.6466089 3.0500598 -0.0003112 0.0001012 -0.0000451 -0.0000203 0.0000069 -0.0023822 0.0007736 -0.0003451 -0.0001556 0.0000529 -0.0121028 0.0039784 -0.0017715 -0.0007992 0.0002719 -0.0473906 0.0158201 -0.0070961 -0.0032017 0.0010883 -0.1443574 0.0517979 -0.0233084 -0.0105449 0.0035900 -0.3164481 0.1298812 -0.0602625 -0.0273582 0.0093065 -0.4018988 0.2340313 -0.1124651 -0.0516988 0.0176738 -0.2058581 0.1378589 -0.0761724 -0.0355751 0.0121096 -0.0195178 -0.4704590 0.3515680 0.1753485 -0.0605902 0.0035105 -0.6244144 0.6449758 0.3578347 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-0.4207903 -0.1360543 0.0006345 -0.2062012 0.0628580 0.0381252 -0.0003811 -0.8572306 0.6434501 0.2700960 1.2106848 0.5744092 0.2465331 0.0913532 0.0338511 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 370.37639 109.71047 41.199216 17.284607 0.0160789 0.0066648 0.1091329 0.0461780 0.3277467 0.1405037 0.4658406 0.1865116 7.8154415 3.7428153 1.6595878 0.6526591 0.2640157 0.0108920 0.0438970 0.3827473 0.0030830 0.5259328 -0.0004230 0.2222319 0.574409 0.246533 0.2480650 1.0729530 0.091353 0.033851 0.1366340 0.0543600 7.815442 3.742815 0.0038960 0.1978390 1.659588 0.652659 0.4082540 0.2750830 SE:641d (14.11.6)/[6.4.2] contracted Dunning basis (JCC 1990,10,1206) 8 0 0 0 1 1 1 2 2 1 2 3 1 1 2 1 1 8 3 3 6 3 2 5 1 560600.0 84010.00 19030.00 5419.000 1792.000 659.5000 262.0000 108.6000 0.0002200 0.0017000 0.0088300 0.0350800 0.1126600 0.2847100 0.4334800 0.3114000 33.66000 14.45000 4.378000 0.4682300 0.0000000 1.0926100 0.0000000 0.0000000 1.0000000 1.876000 0.359200 0.136700 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4114.000 980.4000 310.7000 114.2000 46.26000 19.87000 0.0011700 0.0098500 0.0517700 0.1786900 0.3250400 0.3608900 8.309000 3.598000 1.522000 0.2148800 0.0000000 0.0000000 0.3962900 0.0000000 0.0000000 0.2250800 0.0000000 0.0000000 0.403200 0.123100 1.0000000 0.0000000 0.0000000 1.0000000 94.03000 26.79000 9.336000 3.383000 1.1450000 0.0206300 0.0000000 0.1222700 0.0000000 0.3197200 0.0000000 0.4173800 0.0000000 0.2318400 0.0000000 0.315000 1.0000000 SE:641d+ (14.11.6)/[6.4.2] Dunning basis (JCC 1990,10,1206) +sp(diffuse) 9 0 0 0 0 1 1 1 2 2 1 2 3 1 1 1 3 1 1 8 3 3 1 6 3 3 5 1 560600.0 84010.00 19030.00 5419.000 1792.000 659.5000 262.0000 108.6000 0.0002200 0.0017000 0.0088300 0.0350800 0.1126600 0.2847100 0.4334800 0.3114000 33.66000 14.45000 4.378000 0.4682300 0.0000000 1.0926100 0.0000000 0.0000000 1.0000000 1.876000 0.359200 0.136700 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.022000 1.0000000 4114.000 980.4000 310.7000 114.2000 46.26000 19.87000 0.0011700 0.0098500 0.0517700 0.1786900 0.3250400 0.3608900 8.309000 3.598000 1.522000 0.2148800 0.0000000 0.0000000 0.3962900 0.0000000 0.0000000 0.2250800 0.0000000 0.0000000 0.403200 0.123100 0.022000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 94.03000 26.79000 9.336000 3.383000 1.1450000 0.0206300 0.0000000 0.1222700 0.0000000 0.3197200 0.0000000 0.4173800 0.0000000 0.2318400 0.0000000 0.315000 1.0000000 SE:962d (14.11.6)/[9.6.3] contracted Dunning basis (JCC 1990,10,1206) 9 0 0 0 0 1 1 1 2 2 1 2 3 3 1 3 2 2 1 6 2 3 3 6 3 2 5 1 560600.0 84010.00 19030.00 5419.000 1792.000 659.5000 0.0002200 0.0017000 0.0088300 0.0350800 0.1126600 0.2847100 262.0000 108.6000 0.4334800 0.0000000 0.0000000 0.3114000 33.66000 14.45000 4.378000 0.4682300 0.0000000 0.0000000 0.0000000 1.0926100 0.0000000 0.0000000 0.0000000 1.0000000 1.876000 0.359200 0.136700 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4114.000 980.4000 310.7000 114.2000 46.26000 19.87000 0.0011700 0.0098500 0.0517700 0.1786900 0.3250400 0.3608900 8.309000 3.598000 1.522000 0.2148800 0.0000000 0.0000000 0.0000000 0.3962900 0.0000000 0.0000000 0.0000000 0.2250800 0.403200 0.123100 1.0000000 0.0000000 0.0000000 1.0000000 94.03000 26.79000 9.336000 3.383000 1.1450000 0.0206300 0.0000000 0.1222700 0.0000000 0.3197200 0.0000000 0.4173800 0.0000000 0.0000000 0.2318400 0.315000 1.0000000 SE:962d+ (14.11.6)/[9.6.3] contracted Dunning (JCC 1990,10,1206) + sp(diff) 10 0 0 0 0 0 1 1 1 2 2 1 2 3 3 1 1 3 3 2 1 6 2 3 3 1 6 3 3 5 1 560600.0 84010.00 19030.00 5419.000 1792.000 659.5000 0.0002200 0.0017000 0.0088300 0.0350800 0.1126600 0.2847100 262.0000 108.6000 0.4334800 0.0000000 0.0000000 0.3114000 33.66000 14.45000 4.378000 0.4682300 0.0000000 0.0000000 0.0000000 1.0926100 0.0000000 0.0000000 0.0000000 1.0000000 1.876000 0.359200 0.136700 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.022000 1.0000000 4114.000 980.4000 310.7000 114.2000 46.26000 19.87000 0.0011700 0.0098500 0.0517700 0.1786900 0.3250400 0.3608900 8.309000 3.598000 1.522000 0.2148800 0.0000000 0.0000000 0.0000000 0.3962900 0.0000000 0.0000000 0.0000000 0.2250800 0.403200 0.123100 0.022000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 94.03000 26.79000 9.336000 3.383000 1.1450000 0.0206300 0.0000000 0.1222700 0.0000000 0.3197200 0.0000000 0.4173800 0.0000000 0.0000000 0.2318400 0.315000 1.0000000 SE:962fd (14.11.6.1)/[9.6.3.1] contracted Dunning basis (JCC 1990,10,1206) 10 0 0 0 0 1 1 1 2 2 3 1 2 3 3 1 3 2 2 1 1 6 2 3 3 6 3 2 5 1 1 560600.0 84010.00 19030.00 5419.000 1792.000 659.5000 0.0002200 0.0017000 0.0088300 0.0350800 0.1126600 0.2847100 262.0000 108.6000 0.4334800 0.0000000 0.0000000 0.3114000 33.66000 14.45000 4.378000 0.4682300 0.0000000 0.0000000 0.0000000 1.0926100 0.0000000 0.0000000 0.0000000 1.0000000 1.876000 0.359200 0.136700 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4114.000 980.4000 310.7000 114.2000 46.26000 19.87000 0.0011700 0.0098500 0.0517700 0.1786900 0.3250400 0.3608900 8.309000 3.598000 1.522000 0.2148800 0.0000000 0.0000000 0.0000000 0.3962900 0.0000000 0.0000000 0.0000000 0.2250800 0.403200 0.123100 1.0000000 0.0000000 0.0000000 1.0000000 94.03000 26.79000 9.336000 3.383000 1.1450000 0.0206300 0.0000000 0.1222700 0.0000000 0.3197200 0.0000000 0.4173800 0.0000000 0.0000000 0.2318400 0.315000 1.0000000 0.400000 1.0000000 SE:962fd+ (14.11.6.1)/[9.6.3.1] contracted Dunning (JCC 1990,10,1206) + sp diff. 11 0 0 0 0 0 1 1 1 2 2 3 1 2 3 3 1 1 3 3 2 1 1 6 2 3 3 1 6 3 3 5 1 1 560600.0 84010.00 19030.00 5419.000 1792.000 659.5000 0.0002200 0.0017000 0.0088300 0.0350800 0.1126600 0.2847100 262.0000 108.6000 0.4334800 0.0000000 0.0000000 0.3114000 33.66000 14.45000 4.378000 0.4682300 0.0000000 0.0000000 0.0000000 1.0926100 0.0000000 0.0000000 0.0000000 1.0000000 1.876000 0.359200 0.136700 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.022000 1.0000000 4114.000 980.4000 310.7000 114.2000 46.26000 19.87000 0.0011700 0.0098500 0.0517700 0.1786900 0.3250400 0.3608900 8.309000 3.598000 1.522000 0.2148800 0.0000000 0.0000000 0.0000000 0.3962900 0.0000000 0.0000000 0.0000000 0.2250800 0.403200 0.123100 0.022000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 94.03000 26.79000 9.336000 3.383000 1.1450000 0.0206300 0.0000000 0.1222700 0.0000000 0.3197200 0.0000000 0.4173800 0.0000000 0.0000000 0.2318400 0.315000 1.0000000 0.400000 1.0000000 H:TZP JG DUNNING [5S3P] set with one p exponent 2 0 1 3 1 5 1 74.6900000 11.2300000 2.5460000 0.7130000 0.2249000 0.0253740 0.0000000 0.0000000 0.1896840 0.0000000 0.0000000 0.8529330 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.7500000 1.0000000 C:TZP JG DUNNING [5S3P] set with one d exponent 3 0 1 2 5 3 1 11 6 1 9471.0000000 1398.0000000 307.5000000 84.5400000 26.9100000 9.4090000 9.4090000 3.5000000 1.0680000 0.4002000 0.1351000 0.0007760 0.0000000 0.0000000 0.0000000 0.0000000 0.0062180 0.0000000 0.0000000 0.0000000 0.0000000 0.0335750 0.0000000 0.0000000 0.0000000 0.0000000 0.1342780 0.0000000 0.0000000 0.0000000 0.0000000 0.3936680 0.0000000 0.0000000 0.0000000 0.0000000 0.5441690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2480750 0.0000000 0.0000000 0.0000000 0.0000000 0.7828440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 25.3700000 5.7760000 1.7870000 0.6577000 0.2480000 0.0910600 0.0162950 0.0000000 0.0000000 0.1020980 0.0000000 0.0000000 0.3402280 0.0000000 0.0000000 0.6682690 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.6540000 1.0000000 C:TZP+ JG DUNNING [5S3P] set with one d exponent + sp(diff) 3 0 1 2 6 4 1 12 7 1 9471.0000000 1398.0000000 307.5000000 84.5400000 26.9100000 9.4090000 9.4090000 3.5000000 1.0680000 0.4002000 0.1351000 0.0450000 0.0007760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0062180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0335750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1342780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3936680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5441690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2480750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7828440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 25.3700000 5.7760000 1.7870000 0.6577000 0.2480000 0.0910600 0.0304000 0.0162950 0.0000000 0.0000000 0.0000000 0.1020980 0.0000000 0.0000000 0.0000000 0.3402280 0.0000000 0.0000000 0.0000000 0.6682690 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.6540000 1.0000000 B:TZP JG DUNNING [5S3P] set with one d exponent 3 0 1 2 5 3 1 11 6 1 6250.0000000 916.1000000 202.2000000 55.8300000 17.8600000 6.2530000 6.2530000 2.3120000 0.6824000 0.2604000 0.0894000 0.0007980 0.0000000 0.0000000 0.0000000 0.0000000 0.0064100 0.0000000 0.0000000 0.0000000 0.0000000 0.0342990 0.0000000 0.0000000 0.0000000 0.0000000 0.1354870 0.0000000 0.0000000 0.0000000 0.0000000 0.3885320 0.0000000 0.0000000 0.0000000 0.0000000 0.5477580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2326430 0.0000000 0.0000000 0.0000000 0.0000000 0.7972190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 15.4600000 3.4830000 1.0660000 0.3928000 0.1503000 0.0572200 0.0168220 0.0000000 0.0000000 0.1008780 0.0000000 0.0000000 0.3368950 0.0000000 0.0000000 0.6723170 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.3860000 1.0000000 N:TZP JG DUNNING [5S3P] set with one d exponents 3 0 1 2 5 3 1 11 6 1 13520.0000000 1999.0000000 440.0000000 120.9000000 38.4700000 13.4600000 13.4600000 4.9930000 1.5690000 0.5800000 0.1923000 0.0007600 0.0000000 0.0000000 0.0000000 0.0000000 0.0060760 0.0000000 0.0000000 0.0000000 0.0000000 0.0328470 0.0000000 0.0000000 0.0000000 0.0000000 0.1323960 0.0000000 0.0000000 0.0000000 0.0000000 0.3932610 0.0000000 0.0000000 0.0000000 0.0000000 0.5463390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2520360 0.0000000 0.0000000 0.0000000 0.0000000 0.7793850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 35.9100000 8.4800000 2.7060000 0.9921000 0.3727000 0.1346000 0.0169160 0.0000000 0.0000000 0.1022000 0.0000000 0.0000000 0.3381340 0.0000000 0.0000000 0.6692810 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.8000000 1.0000000 O:TZP JG Dunning [5S3P] set with one d exponent 3 0 1 2 5 3 1 11 6 1 18050.0000000 2660.0000000 585.7000000 160.9000000 51.1600000 17.9000000 17.9000000 6.6390000 2.0770000 0.7736000 0.2558000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0060660 0.0000000 0.0000000 0.0000000 0.0000000 0.0327820 0.0000000 0.0000000 0.0000000 0.0000000 0.1326090 0.0000000 0.0000000 0.0000000 0.0000000 0.3968390 0.0000000 0.0000000 0.0000000 0.0000000 0.5425720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2624900 0.0000000 0.0000000 0.0000000 0.0000000 0.7698280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 49.8300000 11.4900000 3.6090000 1.3210000 0.4821000 0.1651000 0.0163580 0.0000000 0.0000000 0.1064530 0.0000000 0.0000000 0.3493020 0.0000000 0.0000000 0.6571830 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.8500000 1.0000000 O:TZP+ JG Dunning [5S3P] set with one d exponent +sp(diff) 3 0 1 2 6 4 1 12 7 1 18050.0000000 2660.0000000 585.7000000 160.9000000 51.1600000 17.9000000 17.9000000 6.6390000 2.0770000 0.7736000 0.2558000 0.0853000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0060660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0327820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1326090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3968390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5425720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2624900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7698280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 49.8300000 11.4900000 3.6090000 1.3210000 0.4821000 0.1651000 0.0550000 0.0163580 0.0000000 0.0000000 0.0000000 0.1064530 0.0000000 0.0000000 0.0000000 0.3493020 0.0000000 0.0000000 0.0000000 0.6571830 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.8500000 1.0000000 F:TZP JG DUNNING [5S3P] set with one d exponent 3 0 1 2 5 3 1 11 6 1 23340.0000000 3431.0000000 757.7000000 209.2000000 66.7000000 23.3700000 23.3700000 8.6240000 2.6920000 1.0090000 0.3312000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0060810 0.0000000 0.0000000 0.0000000 0.0000000 0.0326360 0.0000000 0.0000000 0.0000000 0.0000000 0.1317040 0.0000000 0.0000000 0.0000000 0.0000000 0.3962400 0.0000000 0.0000000 0.0000000 0.0000000 0.5436720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2648930 0.0000000 0.0000000 0.0000000 0.0000000 0.7679250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 65.6600000 15.2200000 4.7880000 1.7320000 0.6206000 0.2070000 0.0160370 0.0000000 0.0000000 0.1056970 0.0000000 0.0000000 0.3502270 0.0000000 0.0000000 0.6581950 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 1.0000000 SI:TZP (12s8p/6s5p) [MC JCP 1980,72,5639] 7 0 0 0 0 1 1 2 1 1 2 2 2 3 1 6 3 2 2 6 3 1 69379.2300000 10354.9400000 2333.8800000 657.1400000 214.3000000 77.6290000000 .0007570 .0000000 .0000000 .0000000 .0000000 .0000000 .0059320 .0000000 .0000000 .0000000 .0000000 .0000000 .0310880 .0000000 .0000000 .0000000 .0000000 .0000000 .1249670 .0000000 .0000000 .0000000 .0000000 .0000000 .3868970 .0000000 .0000000 .0000000 .0000000 .0000000 .5548880 .0000000 .0000000 .0000000 .0000000 .0000000 77.6290000 30.6310000 12.8010000 .1778810 .0000000 .0000000 .0000000 .0000000 .6277650 .0000000 .0000000 .0000000 .0000000 .2476230 .0000000 .0000000 .0000000 .0000000 3.926900 1.4523000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2562000 .0943000 1.0000000 .0000000 1.0000000 335.4800000 78.90000000 24.9880000 9.21970000 3.6211000 1.451300000 .0088660 .0000000 .0000000 .0000000 .0000000 .0682990 .0000000 .0000000 .0000000 .0000000 .2909580 .0000000 .0000000 .0000000 .0000000 .7321160 .0000000 .0000000 .0000000 .0000000 .0000000 .6198790 .0000000 .0000000 .0000000 .0000000 .4391480 .0000000 .0000000 .0000000 0.5050000 .1863000 .06540000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .4000000 1.0000000 SI:TZ (12s8p/6s5p) [MC JCP 1980,72,5639] 6 0 0 0 0 1 1 1 1 2 2 2 3 6 3 2 2 6 3 69379.2300000 10354.9400000 2333.8800000 657.1400000 214.3000000 77.6290000000 .0007570 .0000000 .0000000 .0000000 .0000000 .0000000 .0059320 .0000000 .0000000 .0000000 .0000000 .0000000 .0310880 .0000000 .0000000 .0000000 .0000000 .0000000 .1249670 .0000000 .0000000 .0000000 .0000000 .0000000 .3868970 .0000000 .0000000 .0000000 .0000000 .0000000 .5548880 .0000000 .0000000 .0000000 .0000000 .0000000 77.6290000 30.6310000 12.8010000 .1778810 .0000000 .0000000 .0000000 .0000000 .6277650 .0000000 .0000000 .0000000 .0000000 .2476230 .0000000 .0000000 .0000000 .0000000 3.926900 1.4523000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .2562000 .0943000 1.0000000 .0000000 1.0000000 335.4800000 78.90000000 24.9880000 9.21970000 3.6211000 1.451300000 .0088660 .0000000 .0000000 .0000000 .0000000 .0682990 .0000000 .0000000 .0000000 .0000000 .2909580 .0000000 .0000000 .0000000 .0000000 .7321160 .0000000 .0000000 .0000000 .0000000 .0000000 .6198790 .0000000 .0000000 .0000000 .0000000 .4391480 .0000000 .0000000 .0000000 0.5050000 .1863000 .06540000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 P:TZP (12s8p/6s5p), McLean Chandler JCP 1980,72,5639 8 0 0 0 0 1 1 1 2 1 1 2 2 1 2 2 1 6 3 2 2 5 3 2 1 77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000 91.1570000000 .0007870 .0000000 .0000000 .0000000 .0000000 .0000000 .0061070 .0000000 .0000000 .0000000 .0000000 .0000000 .0313730 .0000000 .0000000 .0000000 .0000000 .0000000 .1242390 .0000000 .0000000 .0000000 .0000000 .0000000 .3808930 .0000000 .0000000 .0000000 .0000000 .0000000 .5598120 .0000000 .0000000 .0000000 .0000000 .0000000 91.15700000 36.2260000 15.2110000 .1639860 .0000000 .0000000 .0000000 .0000000 .6259500 .0000000 .0000000 .0000000 .0000000 .2621960 .0000000 .0000000 .0000000 .0000000 4.7138000 1.7827000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3425000 .1246000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 384.8400000 90.55200000 28.8060000 10.6880000 4.2521000 .0032400 .0000000 .0000000 .0000000 .0000000 .0249250 .0000000 .0000000 .0000000 .0000000 .1056970 .0000000 .0000000 .0000000 .0000000 .2632290 .0000000 .0000000 .0000000 .0000000 .7190530 .0000000 .0000000 .0000000 .0000000 4.2521000 1.740500 .59790000 -1.6127390 .0000000 .0000000 .0000000 1.2050830 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2292000 .0838000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .4500000 1.0000000 P:TZ (12s9p/6s5p), McLean Chandler JCP 1980,72,5639 7 0 0 0 0 1 1 1 1 1 2 2 1 2 2 6 3 2 2 5 3 2 77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000 91.1570000000 .0007870 .0000000 .0000000 .0000000 .0000000 .0000000 .0061070 .0000000 .0000000 .0000000 .0000000 .0000000 .0313730 .0000000 .0000000 .0000000 .0000000 .0000000 .1242390 .0000000 .0000000 .0000000 .0000000 .0000000 .3808930 .0000000 .0000000 .0000000 .0000000 .0000000 .5598120 .0000000 .0000000 .0000000 .0000000 .0000000 91.15700000 36.2260000 15.2110000 .1639860 .0000000 .0000000 .0000000 .0000000 .6259500 .0000000 .0000000 .0000000 .0000000 .2621960 .0000000 .0000000 .0000000 .0000000 4.7138000 1.7827000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3425000 .1246000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 384.8400000 90.55200000 28.8060000 10.6880000 4.2521000 .0032400 .0000000 .0000000 .0000000 .0000000 .0249250 .0000000 .0000000 .0000000 .0000000 .1056970 .0000000 .0000000 .0000000 .0000000 .2632290 .0000000 .0000000 .0000000 .0000000 .7190530 .0000000 .0000000 .0000000 .0000000 4.2521000 1.740500 .59790000 -1.6127390 .0000000 .0000000 .0000000 1.2050830 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2292000 .0838000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 O:II-IGLO Huzinaga 9s/5s (51111) 5p/4p (2111) +1d (1.0) 3 0 1 2 5 4 1 9 5 1 8046.1590000 1211.9849000 279.5249100 80.9329960 26.9342700 9.8393320 3.8340374 .95681143 .28899604 0.0011346 0.0000000 0.0000000 0.0000000 0.0000000 0.0086365 0.0000000 0.0000000 0.0000000 0.0000000 0.0422979 0.0000000 0.0000000 0.0000000 0.0000000 0.1476031 0.0000000 0.0000000 0.0000000 0.0000000 0.3514764 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 34.9066140 7.8465639 2.3049855 .72205670 .21525878 0.0156177 0.0000000 0.0000000 0.0000000 0.9828103 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 1.0000000 CL:TZP (12s9p/6s5p), McLean Chandler JCP 1980,72,5639 5 0 0 1 1 2 1 5 1 4 1 6 7 5 5 1 105818.8000000 15872.00000 3619.70000 1030.800000 339.910000 124.5380000 0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0057530 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0296760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1180100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3652300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5812210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.5380000 49.5140000 20.8060000 6.46480000 2.52540000 0.5378000 0.1935000 0.1375480 0.0000000 0.0000000 0.0000000 0.0000000 0.6228810 0.0000000 0.0000000 0.0000000 0.0000000 0.2901430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 589.7800000000 139.8500000 44.7950000 16.61200000 6.59950000 0.0027600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0215360 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0959160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2623150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7268110 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.599500000 2.7141000 0.9528000 0.35800000 0.12500000 -1.5649240 0.0000000 0.0000000 0.0000000 0.0000000 1.4957780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.6500000 1.0000000 V:3-21G 3-21G basis, Dobbs, Hehre, JCC 1987,8,861 5 0 0 1 1 2 2 3 2 2 2 6 6 6 3 3 2563.877 387.5340 84.59823 109.7938 23.76921 7.122961 0.0639475 0.0000000 0.3775940 0.0000000 0.6805421 0.0000000 0.0000000 -.1098355 0.0000000 0.1007070 0.0000000 0.9556327 6.981204 2.219839 0.719803 0.631262 .08006166 .02886489 -.2884588 0.0000000 0.0000000 0.3364357 0.0000000 0.0000000 0.8481903 0.0000000 0.0000000 0.0000000 -.2364899 0.0000000 0.0000000 1.0977210 0.0000000 0.0000000 0.0000000 1.0000000 109.7938 23.76921 7.122961 6.981204 2.219839 0.719803 0.1384210 0.0000000 0.5504894 0.0000000 0.4824165 0.0000000 0.0000000 .02182075 0.0000000 0.4567616 0.0000000 0.6186750 0.631262 .08006166 .02886489 .00018995 0.0000000 0.9999396 0.0000000 0.0000000 1.0000000 8.342917 2.032944 0.4957115 0.2640620 0.0000000 0.8539665 0.0000000 0.0000000 1.0000000 P:TZ2PJB JB (12s9p)/[6s5p] (McL,Ch) plus two d exponents (JCP 83, 5721 (1985)) 8 0 0 0 0 1 1 1 2 1 1 2 2 1 2 2 2 6 3 2 2 5 3 2 2 77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000 91.1570000000 .0007870 .0000000 .0000000 .0000000 .0000000 .0000000 .0061070 .0000000 .0000000 .0000000 .0000000 .0000000 .0313730 .0000000 .0000000 .0000000 .0000000 .0000000 .1242390 .0000000 .0000000 .0000000 .0000000 .0000000 .3808930 .0000000 .0000000 .0000000 .0000000 .0000000 .5598120 .0000000 .0000000 .0000000 .0000000 .0000000 91.15700000 36.2260000 15.2110000 .1639860 .0000000 .0000000 .0000000 .0000000 .6259500 .0000000 .0000000 .0000000 .0000000 .2621960 .0000000 .0000000 .0000000 .0000000 4.7138000 1.7827000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3425000 .1246000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 384.8400000 90.55200000 28.8060000 10.6880000 4.2521000 .0032400 .0000000 .0000000 .0000000 .0000000 .0249250 .0000000 .0000000 .0000000 .0000000 .1056970 .0000000 .0000000 .0000000 .0000000 .2632290 .0000000 .0000000 .0000000 .0000000 .7190530 .0000000 .0000000 .0000000 .0000000 4.2521000 1.740500 .59790000 -1.6127390 .0000000 .0000000 .0000000 1.2050830 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2292000 .0838000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 0.5500000 2.0000000 1.0000000 0.0000000 0.0000000 1.0000000 F:TZ2PJB JB DUNNING [5S3P] set with two d exponents 3 0 1 2 5 3 2 11 6 2 23340.0000000 3431.0000000 757.7000000 209.2000000 66.7300000 23.3700000 23.3700000 8.6240000 2.6920000 1.0090000 0.3312000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0060810 0.0000000 0.0000000 0.0000000 0.0000000 0.0326360 0.0000000 0.0000000 0.0000000 0.0000000 0.1317040 0.0000000 0.0000000 0.0000000 0.0000000 0.3962400 0.0000000 0.0000000 0.0000000 0.0000000 0.5436720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2648930 0.0000000 0.0000000 0.0000000 0.0000000 0.7679250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 65.6600000 15.2200000 4.7880000 1.7320000 0.6206000 0.2070000 0.0160370 0.0000000 0.0000000 0.1056970 0.0000000 0.0000000 0.3502270 0.0000000 0.0000000 0.6581950 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.6670000 2.0000000 1.0000000 0.0000000 0.0000000 1.0000000 F:TZPJB JB DUNNING [5S3P] set with one d exponent 3 0 1 2 5 3 1 11 6 1 23340.0000000 3431.0000000 757.7000000 209.2000000 66.7300000 23.3700000 23.3700000 8.6240000 2.6920000 1.0090000 0.3312000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0060810 0.0000000 0.0000000 0.0000000 0.0000000 0.0326360 0.0000000 0.0000000 0.0000000 0.0000000 0.1317040 0.0000000 0.0000000 0.0000000 0.0000000 0.3962400 0.0000000 0.0000000 0.0000000 0.0000000 0.5436720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2648930 0.0000000 0.0000000 0.0000000 0.0000000 0.7679250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 65.6600000 15.2200000 4.7880000 1.7320000 0.6206000 0.2070000 0.0160370 0.0000000 0.0000000 0.1056970 0.0000000 0.0000000 0.3502270 0.0000000 0.0000000 0.6581950 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.7500000 1.0000000 0.0000000 0.0000000 0.0000000 CL:TZ2PJB JB (12s9p)/[6s5p] (McL,Ch) plus two d exponents (JCP 83, 5721 (1985)) 3 0 1 2 6 5 2 13 10 2 124.5380000 339.9100000 1030.8000000 3619.7000000 15872.0000000 105818.8000000 20.8060000 49.5140000 124.5380000 6.4648000 2.5254000 0.5378000 0.1935000 0.5812210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3652300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1180100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0296760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0057530 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2901430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6228810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1375480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 6.5995000 16.6120000 44.7950000 139.8500000 589.7800000 6.5995000 2.7141000 0.9528000 0.3580000 0.1250000 0.7268110 0.0000000 0.0000000 0.0000000 0.0000000 0.2623150 0.0000000 0.0000000 0.0000000 0.0000000 0.0959160 0.0000000 0.0000000 0.0000000 0.0000000 0.0215360 0.0000000 0.0000000 0.0000000 0.0000000 0.0027600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.5649240 0.0000000 0.0000000 0.0000000 0.0000000 1.4957780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5500000 2.0000000 1.0000000 0.0000000 0.0000000 1.0000000 H:TZ2PJB JB DUNNING [5S3P] set (scaled by 1.2) with two p exponents 2 0 1 3 2 5 2 48.4416000 07.2835200 1.6516800 0.4623840 0.1458720 0.0253740 0.0000000 0.0000000 0.1896840 0.0000000 0.0000000 0.8529330 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 1.5000000 1.0000000 0.0000000 0.0000000 1.0000000 P:TZ2PFJB JB (12s9p)/[6s5p] (McL,Ch) plus two d exponents (JCP 83, 5721 (1985)) 9 0 0 0 0 1 1 1 2 3 1 1 2 2 1 2 2 2 1 6 3 2 2 5 3 2 2 1 77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000 91.1570000000 .0007870 .0000000 .0000000 .0000000 .0000000 .0000000 .0061070 .0000000 .0000000 .0000000 .0000000 .0000000 .0313730 .0000000 .0000000 .0000000 .0000000 .0000000 .1242390 .0000000 .0000000 .0000000 .0000000 .0000000 .3808930 .0000000 .0000000 .0000000 .0000000 .0000000 .5598120 .0000000 .0000000 .0000000 .0000000 .0000000 91.15700000 36.2260000 15.2110000 .1639860 .0000000 .0000000 .0000000 .0000000 .6259500 .0000000 .0000000 .0000000 .0000000 .2621960 .0000000 .0000000 .0000000 .0000000 4.7138000 1.7827000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .3425000 .1246000 1.0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 384.8400000 90.55200000 28.8060000 10.6880000 4.2521000 .0032400 .0000000 .0000000 .0000000 .0000000 .0249250 .0000000 .0000000 .0000000 .0000000 .1056970 .0000000 .0000000 .0000000 .0000000 .2632290 .0000000 .0000000 .0000000 .0000000 .7190530 .0000000 .0000000 .0000000 .0000000 4.2521000 1.740500 .59790000 -1.6127390 .0000000 .0000000 .0000000 1.2050830 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .2292000 .0838000 1.0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 0.5500000 2.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.4500000 1.0000000