1$Basis = SVP+Diffuse(Dunning-Hay) 2$ 3$ Elements supported 4$ H Li Be B C N O F Ne 5$ 6$ REFERENCE 7$ T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY, 8$ VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). 9$ 10$ POLARIZATION AND/OR DIFFUSE FUNCTIONS 11$ H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE 12$ THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). 13$ Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985). 14$ 15$ POLARIZATION AND/OR DIFFUSE FUNCTIONS 16$ T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY, 17$ VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). 18$*********************************************************************** 19a 1 20$ HYDROGEN (4s) -> [2s] 21$ HYDROGEN (1p) 22$ HYDROGEN Diffuse (1s) 23$ S-TYPE FUNCTIONS 24 5 3 0 25 19.2384000 0.03282800 0.00000000 0.00000000 26 2.8987000 0.23120400 0.00000000 0.00000000 27 0.6535000 0.81722600 0.00000000 0.00000000 28 0.1776000 0.00000000 1.00000000 0.00000000 29 0.0482730 0.00000000 0.00000000 1.00000000 30$ P-TYPE FUNCTIONS 31 1 1 0 32 1.0000000 1.00000000 33a 3 34$ LITHIUM (9s,4p) -> [3s,2p] 35$ LITHIUM (1d) 36$ LITHIUM Diffuse (1s,1p) 37$ S-TYPE FUNCTIONS 38 11 4 0 39 921.3000000 0.00136700 0.00000000 0.00000000 0.00000000 40 138.7000000 0.01042500 0.00000000 0.00000000 0.00000000 41 31.9400000 0.04985900 0.00000000 0.00000000 0.00000000 42 9.3530000 0.16070100 0.00000000 0.00000000 0.00000000 43 3.1580000 0.34460400 0.00000000 0.00000000 0.00000000 44 1.1570000 0.42519700 0.00000000 0.00000000 0.00000000 45 0.4446000 0.16946800 0.00000000 0.00000000 0.00000000 46 0.4446000 0.00000000 -0.22231100 0.00000000 0.00000000 47 0.0766600 0.00000000 1.11647700 0.00000000 0.00000000 48 0.0286400 0.00000000 0.00000000 1.00000000 0.00000000 49 0.0107000 0.00000000 0.00000000 0.00000000 1.00000000 50$ P-TYPE FUNCTIONS 51 5 3 0 52 1.4880000 0.03877000 0.00000000 0.00000000 53 0.2667000 0.23625700 0.00000000 0.00000000 54 0.0720100 0.83044800 0.00000000 0.00000000 55 0.0237000 0.00000000 1.00000000 0.00000000 56 0.0078000 0.00000000 0.00000000 1.00000000 57$ D-TYPE FUNCTIONS 58 1 1 0 59 0.2000000 1.00000000 60a 4 61$ BERYLLIUM (9s,5p) -> [3s,2p] 62$ BERYLLIUM (1d) 63$ BERYLLIUM Diffuse (1p) 64$ S-TYPE FUNCTIONS 65 10 3 0 66 1741.0000000 0.00130500 0.00000000 0.00000000 67 262.1000000 0.00995500 0.00000000 0.00000000 68 60.3300000 0.04803100 0.00000000 0.00000000 69 17.6200000 0.15857700 0.00000000 0.00000000 70 5.9330000 0.35132500 0.00000000 0.00000000 71 2.1850000 0.42700600 0.00000000 0.00000000 72 0.8590000 0.16049000 0.00000000 0.00000000 73 2.1850000 0.00000000 -0.18529400 0.00000000 74 0.1806000 0.00000000 1.05701400 0.00000000 75 0.0583500 0.00000000 0.00000000 1.00000000 76$ P-TYPE FUNCTIONS 77 6 3 0 78 6.7100000 0.01637800 0.00000000 0.00000000 79 1.4420000 0.09155300 0.00000000 0.00000000 80 0.4103000 0.34146900 0.00000000 0.00000000 81 0.1397000 0.68542800 0.00000000 0.00000000 82 0.0492200 0.00000000 1.00000000 0.00000000 83 0.0173420 0.00000000 0.00000000 1.00000000 84$ D-TYPE FUNCTIONS 85 1 1 0 86 0.4000000 1.00000000 87a 5 88$ BORON (9s,5p) -> [3s,2p] 89$ BORON (1d) 90$ BORON Diffuse (1p) 91$ S-TYPE FUNCTIONS 92 10 3 0 93 2788.0000000 0.00128800 0.00000000 0.00000000 94 419.0000000 0.00983500 0.00000000 0.00000000 95 96.4700000 0.04764800 0.00000000 0.00000000 96 28.0700000 0.16006900 0.00000000 0.00000000 97 9.3760000 0.36289400 0.00000000 0.00000000 98 3.4060000 0.43358200 0.00000000 0.00000000 99 1.3060000 0.14008200 0.00000000 0.00000000 100 3.4060000 0.00000000 -0.17933000 0.00000000 101 0.3245000 0.00000000 1.06259400 0.00000000 102 0.1022000 0.00000000 0.00000000 1.00000000 103$ P-TYPE FUNCTIONS 104 6 3 0 105 11.3400000 0.01798800 0.00000000 0.00000000 106 2.4360000 0.11034300 0.00000000 0.00000000 107 0.6836000 0.38307200 0.00000000 0.00000000 108 0.2134000 0.64789500 0.00000000 0.00000000 109 0.0701100 0.00000000 1.00000000 0.00000000 110 0.0190000 0.00000000 0.00000000 1.00000000 111$ D-TYPE FUNCTIONS 112 1 1 0 113 0.7000000 1.00000000 114a 6 115$ CARBON (9s,5p) -> [3s,2p] 116$ CARBON (1d) 117$ CARBON Diffuse (1p) 118$ S-TYPE FUNCTIONS 119 10 3 0 120 4233.0000000 0.00122000 0.00000000 0.00000000 121 634.9000000 0.00934200 0.00000000 0.00000000 122 146.1000000 0.04545200 0.00000000 0.00000000 123 42.5000000 0.15465700 0.00000000 0.00000000 124 14.1900000 0.35886600 0.00000000 0.00000000 125 5.1480000 0.43863200 0.00000000 0.00000000 126 1.9670000 0.14591800 0.00000000 0.00000000 127 5.1480000 0.00000000 -0.16836700 0.00000000 128 0.4962000 0.00000000 1.06009100 0.00000000 129 0.1533000 0.00000000 0.00000000 1.00000000 130$ P-TYPE FUNCTIONS 131 6 3 0 132 18.1600000 0.01853900 0.00000000 0.00000000 133 3.9860000 0.11543600 0.00000000 0.00000000 134 1.1430000 0.38618800 0.00000000 0.00000000 135 0.3594000 0.64011400 0.00000000 0.00000000 136 0.1146000 0.00000000 1.00000000 0.00000000 137 0.0340000 0.00000000 0.00000000 1.00000000 138$ D-TYPE FUNCTIONS 139 1 1 0 140 0.7500000 1.00000000 141a 7 142$ NITROGEN (9s,5p) -> [3s,2p] 143$ NITROGEN (1d) 144$ NITROGEN Diffuse (1p) 145$ S-TYPE FUNCTIONS 146 10 3 0 147 5909.0000000 0.00119000 0.00000000 0.00000000 148 887.5000000 0.00909900 0.00000000 0.00000000 149 204.7000000 0.04414500 0.00000000 0.00000000 150 59.8400000 0.15046400 0.00000000 0.00000000 151 20.0000000 0.35674100 0.00000000 0.00000000 152 7.1930000 0.44653300 0.00000000 0.00000000 153 2.6860000 0.14560300 0.00000000 0.00000000 154 7.1930000 0.00000000 -0.16040500 0.00000000 155 0.7000000 0.00000000 1.05821500 0.00000000 156 0.2133000 0.00000000 0.00000000 1.00000000 157$ P-TYPE FUNCTIONS 158 6 3 0 159 26.7900000 0.01825400 0.00000000 0.00000000 160 5.9560000 0.11646100 0.00000000 0.00000000 161 1.7070000 0.39017800 0.00000000 0.00000000 162 0.5314000 0.63710200 0.00000000 0.00000000 163 0.1654000 0.00000000 1.00000000 0.00000000 164 0.0480000 0.00000000 0.00000000 1.00000000 165$ D-TYPE FUNCTIONS 166 1 1 0 167 0.8000000 1.00000000 168a 8 169$ OXYGEN (9s,5p) -> [3s,2p] 170$ OXYGEN (1d) 171$ OXYGEN Diffuse (1p) 172$ S-TYPE FUNCTIONS 173 10 3 0 174 7817.0000000 0.00117600 0.00000000 0.00000000 175 1176.0000000 0.00896800 0.00000000 0.00000000 176 273.2000000 0.04286800 0.00000000 0.00000000 177 81.1700000 0.14393000 0.00000000 0.00000000 178 27.1800000 0.35563000 0.00000000 0.00000000 179 9.5320000 0.46124800 0.00000000 0.00000000 180 3.4140000 0.14020600 0.00000000 0.00000000 181 9.5320000 0.00000000 -0.15415300 0.00000000 182 0.9398000 0.00000000 1.05691400 0.00000000 183 0.2846000 0.00000000 0.00000000 1.00000000 184$ P-TYPE FUNCTIONS 185 6 3 0 186 35.1800000 0.01958000 0.00000000 0.00000000 187 7.9040000 0.12420000 0.00000000 0.00000000 188 2.3050000 0.39471400 0.00000000 0.00000000 189 0.7171000 0.62737600 0.00000000 0.00000000 190 0.2137000 0.00000000 1.00000000 0.00000000 191 0.0590000 0.00000000 0.00000000 1.00000000 192$ D-TYPE FUNCTIONS 193 1 1 0 194 0.8500000 1.00000000 195a 9 196$ FLUORINE (9s,5p) -> [3s,2p] 197$ FLUORINE (1d) 198$ FLUORINE Diffuse (1p) 199$ S-TYPE FUNCTIONS 200 10 3 0 201 9995.0000000 0.00116000 0.00000000 0.00000000 202 1506.0000000 0.00887000 0.00000000 0.00000000 203 350.3000000 0.04238000 0.00000000 0.00000000 204 104.1000000 0.14292900 0.00000000 0.00000000 205 34.8400000 0.35537200 0.00000000 0.00000000 206 12.2200000 0.46208500 0.00000000 0.00000000 207 4.3690000 0.14084800 0.00000000 0.00000000 208 12.2200000 0.00000000 -0.14845200 0.00000000 209 1.2080000 0.00000000 1.05527000 0.00000000 210 0.3634000 0.00000000 0.00000000 1.00000000 211$ P-TYPE FUNCTIONS 212 6 3 0 213 44.3600000 0.02087600 0.00000000 0.00000000 214 10.0800000 0.13010700 0.00000000 0.00000000 215 2.9960000 0.39616600 0.00000000 0.00000000 216 0.9383000 0.62040400 0.00000000 0.00000000 217 0.2733000 0.00000000 1.00000000 0.00000000 218 0.0740000 0.00000000 0.00000000 1.00000000 219$ D-TYPE FUNCTIONS 220 1 1 0 221 0.9000000 1.00000000 222a 10 223$ NEON (9s,5p) -> [3s,2p] 224$ NEON (1d) 225$ NEON Diffuse (1p) 226$ S-TYPE FUNCTIONS 227 10 3 0 228 12100.0000000 0.00120000 0.00000000 0.00000000 229 1821.0000000 0.00909200 0.00000000 0.00000000 230 432.8000000 0.04130500 0.00000000 0.00000000 231 132.5000000 0.13786700 0.00000000 0.00000000 232 43.7700000 0.36243300 0.00000000 0.00000000 233 14.9100000 0.47224700 0.00000000 0.00000000 234 5.1270000 0.13003500 0.00000000 0.00000000 235 14.9100000 0.00000000 -0.14081000 0.00000000 236 1.4910000 0.00000000 1.05332700 0.00000000 237 0.4468000 0.00000000 0.00000000 1.00000000 238$ P-TYPE FUNCTIONS 239 6 3 0 240 56.4500000 0.02087500 0.00000000 0.00000000 241 12.9200000 0.13003200 0.00000000 0.00000000 242 3.8650000 0.39567900 0.00000000 0.00000000 243 1.2030000 0.62145000 0.00000000 0.00000000 244 0.3444000 0.00000000 1.00000000 0.00000000 245 0.0890000 0.00000000 0.00000000 1.00000000 246$ D-TYPE FUNCTIONS 247 1 1 0 248 0.9500000 1.00000000 249 250 251