1$Basis = 6-311+G* 2 3$Elements supported 4$H He Li Be B C N O F Ne 5$ 6$ REFERENCE 7$ Elements References 8$ -------- ---------- 9$H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, 10$ J. Chem. Phys. 72, 650 (1980) 11$Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). 12$K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, 13$ J. Chem. Phys. 107, 5016 (1997). 14$Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, 15$ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). 16$I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. 17$ 103, 1878 (1995) 18$ 19$ Polarization functions 20$Elements References 21$-------- ---------- 22$Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, 23$ J. Chem. Phys. 72, 650 (1980). 24$K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, 25$ J. Chem. Phys. 107, 5016 (1997). 26$Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C. 27$ Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995) 28$ 29$ Diffuse functions 30$Elements Reference 31$-------- ---------- 32$ H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer, 33$ J. Comp. Chem. 4, 294 (1983). 34$ 35a 1 36$ HYDROGEN (5s) -> [3s] 37$ HYDROGEN (1p) 38$ HYDROGEN (Diffuse s) 39$ S-TYPE FUNCTIONS 40 5 3 0 41 33.8650000 0.02549380 0.00000000 0.00000000 42 5.0947900 0.19037300 0.00000000 0.00000000 43 1.1587900 0.85216100 0.00000000 0.00000000 44 0.3258400 0.00000000 1.00000000 0.00000000 45 0.1027410 0.00000000 0.00000000 1.00000000 46a 2 47$ HELIUM (5s) -> [3s] 48$ HELIUM (1p) 49$ S-TYPE FUNCTIONS 50 5 3 0 51 98.1243000 0.02874520 0.00000000 0.00000000 52 14.7689000 0.20806100 0.00000000 0.00000000 53 3.3188300 0.83763500 0.00000000 0.00000000 54 0.8740470 0.00000000 1.00000000 0.00000000 55 0.2445640 0.00000000 0.00000000 1.00000000 56$ P-TYPE FUNCTIONS 57 1 1 0 58 0.7500000 1.00000000 59a 3 60$ LITHIUM (11s,5p) -> [4s,3p] 61$ LITHIUM (1d) 62$ LITHIUM (Diffuse sp) 63$ S-TYPE FUNCTIONS 64 12 5 0 65 900.4600000 0.00228704 0.00000000 0.00000000 0.00000000 0.00000000 66 134.4330000 0.01763500 0.00000000 0.00000000 0.00000000 0.00000000 67 30.4365000 0.08734340 0.00000000 0.00000000 0.00000000 0.00000000 68 8.6263900 0.28097700 0.00000000 0.00000000 0.00000000 0.00000000 69 2.4833200 0.65874100 0.00000000 0.00000000 0.00000000 0.00000000 70 0.3031790 0.11871200 0.00000000 0.00000000 0.00000000 0.00000000 71 4.8689000 0.00000000 0.09332930 0.00000000 0.00000000 0.00000000 72 0.8569240 0.00000000 0.94304500 0.00000000 0.00000000 0.00000000 73 0.2432270 0.00000000 -0.00279827 0.00000000 0.00000000 0.00000000 74 0.0635070 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 75 0.0243683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 76 0.0074000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 77$ P-TYPE FUNCTIONS 78 6 4 0 79 4.8689000 0.03276610 0.00000000 0.00000000 0.00000000 80 0.8569240 0.15979200 0.00000000 0.00000000 0.00000000 81 0.2432270 0.88566700 0.00000000 0.00000000 0.00000000 82 0.0635070 0.00000000 1.00000000 0.00000000 0.00000000 83 0.0243683 0.00000000 0.00000000 1.00000000 0.00000000 84 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 85$ D-TYPE FUNCTIONS 86 1 1 0 87 0.2000000 1.00000000 88a 4 89$ BERYLLIUM (11s,5p) -> [4s,3p] 90$ BERYLLIUM (1d) 91$ BERYLLIUM (Diffuse sp) 92$ S-TYPE FUNCTIONS 93 12 5 0 94 1682.8000000 0.00228574 0.00000000 0.00000000 0.00000000 0.00000000 95 251.7150000 0.01759380 0.00000000 0.00000000 0.00000000 0.00000000 96 57.4116000 0.08633150 0.00000000 0.00000000 0.00000000 0.00000000 97 16.5171000 0.28183500 0.00000000 0.00000000 0.00000000 0.00000000 98 4.8536400 0.64059400 0.00000000 0.00000000 0.00000000 0.00000000 99 0.6268630 0.14446700 0.00000000 0.00000000 0.00000000 0.00000000 100 8.3093800 0.00000000 0.10862100 0.00000000 0.00000000 0.00000000 101 1.7407500 0.00000000 0.92730100 0.00000000 0.00000000 0.00000000 102 0.4858160 0.00000000 -0.00297169 0.00000000 0.00000000 0.00000000 103 0.1636130 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 104 0.0567285 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 105 0.0207000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 106$ P-TYPE FUNCTIONS 107 6 4 0 108 8.3093800 0.03613440 0.00000000 0.00000000 0.00000000 109 1.7407500 0.21695800 0.00000000 0.00000000 0.00000000 110 0.4858160 0.84183900 0.00000000 0.00000000 0.00000000 111 0.1636130 0.00000000 1.00000000 0.00000000 0.00000000 112 0.0567285 0.00000000 0.00000000 1.00000000 0.00000000 113 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 114$ D-TYPE FUNCTIONS 115 1 1 0 116 0.2550000 1.00000000 117a 5 118$ BORON (11s,5p) -> [4s,3p] 119$ BORON (1d) 120$ BORON (Diffuse sp) 121$ S-TYPE FUNCTIONS 122 12 5 0 123 2858.8900000 0.00215375 0.00000000 0.00000000 0.00000000 0.00000000 124 428.1400000 0.01658230 0.00000000 0.00000000 0.00000000 0.00000000 125 97.5282000 0.08218700 0.00000000 0.00000000 0.00000000 0.00000000 126 27.9693000 0.27661800 0.00000000 0.00000000 0.00000000 0.00000000 127 8.2157700 0.62931600 0.00000000 0.00000000 0.00000000 0.00000000 128 1.1127800 0.17377000 0.00000000 0.00000000 0.00000000 0.00000000 129 13.2415000 0.00000000 0.11744300 0.00000000 0.00000000 0.00000000 130 3.0016600 0.00000000 0.91800200 0.00000000 0.00000000 0.00000000 131 0.9128560 0.00000000 -0.00265105 0.00000000 0.00000000 0.00000000 132 0.3154540 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 133 0.0988563 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 134 0.0315000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 135$ P-TYPE FUNCTIONS 136 6 4 0 137 13.2415000 0.04181000 0.00000000 0.00000000 0.00000000 138 3.0016600 0.23657500 0.00000000 0.00000000 0.00000000 139 0.9128560 0.81621400 0.00000000 0.00000000 0.00000000 140 0.3154540 0.00000000 1.00000000 0.00000000 0.00000000 141 0.0988563 0.00000000 0.00000000 1.00000000 0.00000000 142 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 143$ D-TYPE FUNCTIONS 144 1 1 0 145 0.4010000 1.00000000 146a 6 147$ CARBON (11s,5p) -> [4s,3p] 148$ CARBON (1d) 149$ CARBON (Diffuse sp) 150$ S-TYPE FUNCTIONS 151 12 5 0 152 4563.2400000 0.00196665 0.00000000 0.00000000 0.00000000 0.00000000 153 682.0240000 0.01523060 0.00000000 0.00000000 0.00000000 0.00000000 154 154.9730000 0.07612690 0.00000000 0.00000000 0.00000000 0.00000000 155 44.4553000 0.26080100 0.00000000 0.00000000 0.00000000 0.00000000 156 13.0290000 0.61646200 0.00000000 0.00000000 0.00000000 0.00000000 157 1.8277300 0.22100600 0.00000000 0.00000000 0.00000000 0.00000000 158 20.9642000 0.00000000 0.11466000 0.00000000 0.00000000 0.00000000 159 4.8033100 0.00000000 0.91999900 0.00000000 0.00000000 0.00000000 160 1.4593300 0.00000000 -0.00303068 0.00000000 0.00000000 0.00000000 161 0.4834560 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 162 0.1455850 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 163 0.0438000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 164$ P-TYPE FUNCTIONS 165 6 4 0 166 20.9642000 0.04024870 0.00000000 0.00000000 0.00000000 167 4.8033100 0.23759400 0.00000000 0.00000000 0.00000000 168 1.4593300 0.81585400 0.00000000 0.00000000 0.00000000 169 0.4834560 0.00000000 1.00000000 0.00000000 0.00000000 170 0.1455850 0.00000000 0.00000000 1.00000000 0.00000000 171 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 172$ D-TYPE FUNCTIONS 173 1 1 0 174 0.6260000 1.00000000 175a 7 176$ NITROGEN (11s,5p) -> [4s,3p] 177$ NITROGEN (1d) 178$ NITROGEN (Diffuse sp) 179$ S-TYPE FUNCTIONS 180 12 5 0 181 6293.4800000 0.00196979 0.00000000 0.00000000 0.00000000 0.00000000 182 949.0440000 0.01496130 0.00000000 0.00000000 0.00000000 0.00000000 183 218.7760000 0.07350060 0.00000000 0.00000000 0.00000000 0.00000000 184 63.6916000 0.24893700 0.00000000 0.00000000 0.00000000 0.00000000 185 18.8282000 0.60246000 0.00000000 0.00000000 0.00000000 0.00000000 186 2.7202300 0.25620200 0.00000000 0.00000000 0.00000000 0.00000000 187 30.6331000 0.00000000 0.11190600 0.00000000 0.00000000 0.00000000 188 7.0261400 0.00000000 0.92166600 0.00000000 0.00000000 0.00000000 189 2.1120500 0.00000000 -0.00256919 0.00000000 0.00000000 0.00000000 190 0.6840090 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 191 0.2008780 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 192 0.0639000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 193$ P-TYPE FUNCTIONS 194 6 4 0 195 30.6331000 0.03831190 0.00000000 0.00000000 0.00000000 196 7.0261400 0.23740300 0.00000000 0.00000000 0.00000000 197 2.1120500 0.81759200 0.00000000 0.00000000 0.00000000 198 0.6840090 0.00000000 1.00000000 0.00000000 0.00000000 199 0.2008780 0.00000000 0.00000000 1.00000000 0.00000000 200 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 201$ D-TYPE FUNCTIONS 202 1 1 0 203 0.9130000 1.00000000 204a 8 205$ OXYGEN (11s,5p) -> [4s,3p] 206$ OXYGEN (1d) 207$ OXYGEN (Diffuse sp) 208$ S-TYPE FUNCTIONS 209 12 5 0 210 8588.5000000 0.00189515 0.00000000 0.00000000 0.00000000 0.00000000 211 1297.2300000 0.01438590 0.00000000 0.00000000 0.00000000 0.00000000 212 299.2960000 0.07073200 0.00000000 0.00000000 0.00000000 0.00000000 213 87.3771000 0.24000100 0.00000000 0.00000000 0.00000000 0.00000000 214 25.6789000 0.59479700 0.00000000 0.00000000 0.00000000 0.00000000 215 3.7400400 0.28080200 0.00000000 0.00000000 0.00000000 0.00000000 216 42.1175000 0.00000000 0.11388900 0.00000000 0.00000000 0.00000000 217 9.6283700 0.00000000 0.92081100 0.00000000 0.00000000 0.00000000 218 2.8533200 0.00000000 -0.00327447 0.00000000 0.00000000 0.00000000 219 0.9056610 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 220 0.2556110 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 221 0.0845000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 222$ P-TYPE FUNCTIONS 223 6 4 0 224 42.1175000 0.03651140 0.00000000 0.00000000 0.00000000 225 9.6283700 0.23715300 0.00000000 0.00000000 0.00000000 226 2.8533200 0.81970200 0.00000000 0.00000000 0.00000000 227 0.9056610 0.00000000 1.00000000 0.00000000 0.00000000 228 0.2556110 0.00000000 0.00000000 1.00000000 0.00000000 229 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 230$ D-TYPE FUNCTIONS 231 1 1 0 232 1.2920000 1.00000000 233a 9 234$ FLUORINE (11s,5p) -> [4s,3p] 235$ FLUORINE (1d) 236$ FLUORINE (Diffuse sp) 237$ S-TYPE FUNCTIONS 238 12 5 0 239 11427.1000000 0.00180093 0.00000000 0.00000000 0.00000000 0.00000000 240 1722.3500000 0.01374190 0.00000000 0.00000000 0.00000000 0.00000000 241 395.7460000 0.06813340 0.00000000 0.00000000 0.00000000 0.00000000 242 115.1390000 0.23332500 0.00000000 0.00000000 0.00000000 0.00000000 243 33.6026000 0.58908600 0.00000000 0.00000000 0.00000000 0.00000000 244 4.9190100 0.29950500 0.00000000 0.00000000 0.00000000 0.00000000 245 55.4441000 0.00000000 0.11453600 0.00000000 0.00000000 0.00000000 246 12.6323000 0.00000000 0.92051200 0.00000000 0.00000000 0.00000000 247 3.7175600 0.00000000 -0.00337804 0.00000000 0.00000000 0.00000000 248 1.1654500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 249 0.3218920 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 250 0.1076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 251$ P-TYPE FUNCTIONS 252 6 4 0 253 55.4441000 0.03546090 0.00000000 0.00000000 0.00000000 254 12.6323000 0.23745100 0.00000000 0.00000000 0.00000000 255 3.7175600 0.82045800 0.00000000 0.00000000 0.00000000 256 1.1654500 0.00000000 1.00000000 0.00000000 0.00000000 257 0.3218920 0.00000000 0.00000000 1.00000000 0.00000000 258 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 259$ D-TYPE FUNCTIONS 260 1 1 0 261 1.7500000 1.00000000 262a 10 263$ NEON (11s,5p) -> [4s,3p] 264$ NEON (1d) 265$ S-TYPE FUNCTIONS 266 11 4 0 267 13995.7000000 0.00183276 0.00000000 0.00000000 0.00000000 268 2117.1000000 0.01388270 0.00000000 0.00000000 0.00000000 269 490.4250000 0.06806870 0.00000000 0.00000000 0.00000000 270 143.8330000 0.23132800 0.00000000 0.00000000 0.00000000 271 41.9265000 0.58589000 0.00000000 0.00000000 0.00000000 272 6.1568400 0.30588300 0.00000000 0.00000000 0.00000000 273 69.1211000 0.00000000 0.01191490 0.00000000 0.00000000 274 15.8350000 0.00000000 0.91737500 0.00000000 0.00000000 275 4.6732600 0.00000000 -0.00405839 0.00000000 0.00000000 276 1.4575600 0.00000000 0.00000000 1.00000000 0.00000000 277 0.3970570 0.00000000 0.00000000 0.00000000 1.00000000 278$ P-TYPE FUNCTIONS 279 5 3 0 280 69.1211000 0.03565740 0.00000000 0.00000000 281 15.8350000 0.23947700 0.00000000 0.00000000 282 4.6732600 0.81846100 0.00000000 0.00000000 283 1.4575600 0.00000000 1.00000000 0.00000000 284 0.3970570 0.00000000 0.00000000 1.00000000 285$ D-TYPE FUNCTIONS 286 1 1 0 287 2.3040000 1.00000000 288 289 290 291