1!--------------------------------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 - 2019 CP2K developers group ! 4!--------------------------------------------------------------------------------------------------! 5 6! ************************************************************************************************** 7!> \brief GEEP coefficients for fixed radii. THIS IS THE GEEP LIB. 8!> They can be used together with the "omotetia" rule for erf function 9!> to obtain the expansion for whatever radius one desires 10!> Radius value are in Angstrom 11!> \par History 12!> 7.2005 created [tlaino] 13!> \author Teodoro Laino 14! ************************************************************************************************** 15MODULE qmmm_gaussian_data 16 17 USE kinds, ONLY: dp 18#include "./base/base_uses.f90" 19 20 IMPLICIT NONE 21 22 PRIVATE 23 24 INTEGER, PARAMETER, PUBLIC :: min_geep_lib_gauss = 2 25 INTEGER, PARAMETER, PUBLIC :: max_geep_lib_gauss = 18 26 ! G2 27 REAL(KIND=dp), PARAMETER, PUBLIC :: g2_rc = 1.30_dp 28 REAL(KIND=dp), PARAMETER, PUBLIC :: g2_a1 = 0.121492_dp, g2_b1 = 3.85695_dp 29 REAL(KIND=dp), PARAMETER, PUBLIC :: g2_a2 = 0.104509_dp, g2_b2 = 2.72971_dp 30 ! G3 31 REAL(KIND=dp), PARAMETER, PUBLIC :: g3_rc = 1.17_dp 32 REAL(KIND=dp), PARAMETER, PUBLIC :: g3_a1 = 0.1142400_dp, g3_b1 = 3.08635_dp 33 REAL(KIND=dp), PARAMETER, PUBLIC :: g3_a2 = 0.0867876_dp, g3_b2 = 2.38345_dp 34 REAL(KIND=dp), PARAMETER, PUBLIC :: g3_a3 = 0.0971514_dp, g3_b3 = 4.35065_dp 35 ! G4 36 REAL(KIND=dp), PARAMETER, PUBLIC :: g4_rc = 1.05_dp 37 REAL(KIND=dp), PARAMETER, PUBLIC :: g4_a1 = 0.0776927_dp, g4_b1 = 2.10429_dp 38 REAL(KIND=dp), PARAMETER, PUBLIC :: g4_a2 = 0.1123350_dp, g4_b2 = 2.59523_dp 39 REAL(KIND=dp), PARAMETER, PUBLIC :: g4_a3 = 0.0812506_dp, g4_b3 = 4.73860_dp 40 REAL(KIND=dp), PARAMETER, PUBLIC :: g4_a4 = 0.0989222_dp, g4_b4 = 3.44579_dp 41 ! G5 42 REAL(KIND=dp), PARAMETER, PUBLIC :: g5_rc = 0.9_dp 43 REAL(KIND=dp), PARAMETER, PUBLIC :: g5_a1 = 0.0728205_dp, g5_b1 = 4.98419_dp 44 REAL(KIND=dp), PARAMETER, PUBLIC :: g5_a2 = 0.0797713_dp, g5_b2 = 1.78985_dp 45 REAL(KIND=dp), PARAMETER, PUBLIC :: g5_a3 = 0.0885763_dp, g5_b3 = 3.68614_dp 46 REAL(KIND=dp), PARAMETER, PUBLIC :: g5_a4 = 0.1104310_dp, g5_b4 = 2.78214_dp 47 REAL(KIND=dp), PARAMETER, PUBLIC :: g5_a5 = 0.1211280_dp, g5_b5 = 2.15508_dp 48 ! G6 49 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_rc = 0.9_dp 50 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_a1 = 0.0863850_dp, g6_b1 = 3.20872_dp 51 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_a2 = 0.0704031_dp, g6_b2 = 4.12508_dp 52 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_a3 = 0.0604464_dp, g6_b3 = 5.40108_dp 53 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_a4 = 0.1029610_dp, g6_b4 = 2.04751_dp 54 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_a5 = 0.1020950_dp, g6_b5 = 2.52820_dp 55 REAL(KIND=dp), PARAMETER, PUBLIC :: g6_a6 = 0.0621064_dp, g6_b6 = 1.76831_dp 56 ! G7 57 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_rc = 0.85_dp 58 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a1 = 0.0969005_dp, g7_b1 = 1.88076_dp 59 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a2 = 0.0556821_dp, g7_b2 = 1.65955_dp 60 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a3 = 0.0607934_dp, g7_b3 = 4.42485_dp 61 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a4 = 0.0888440_dp, g7_b4 = 2.79941_dp 62 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a5 = 0.0535919_dp, g7_b5 = 5.68373_dp 63 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a6 = 0.0736222_dp, g7_b6 = 3.50534_dp 64 REAL(KIND=dp), PARAMETER, PUBLIC :: g7_a7 = 0.1011310_dp, g7_b7 = 2.26261_dp 65 ! G8 66 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_rc = 0.80_dp 67 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a1 = 0.0557370_dp, g8_b1 = 1.55883_dp 68 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a2 = 0.0450800_dp, g8_b2 = 6.02024_dp 69 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a3 = 0.0496262_dp, g8_b3 = 4.82212_dp 70 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a4 = 0.0757863_dp, g8_b4 = 3.16120_dp 71 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a5 = 0.0608617_dp, g8_b5 = 3.90652_dp 72 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a6 = 0.1040810_dp, g8_b6 = 2.09075_dp 73 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a7 = 0.0983610_dp, g8_b7 = 1.75423_dp 74 REAL(KIND=dp), PARAMETER, PUBLIC :: g8_a8 = 0.0920273_dp, g8_b8 = 2.55933_dp 75 ! G9 76 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_rc = 0.70_dp 77 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a1 = 0.1152140_dp, g9_b1 = 1.54224_dp 78 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a2 = 0.0280838_dp, g9_b2 = 5.91022_dp 79 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a3 = 0.0718097_dp, g9_b3 = 3.54224_dp 80 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a4 = 0.0585113_dp, g9_b4 = 4.44860_dp 81 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a5 = 0.1068470_dp, g9_b5 = 2.27491_dp 82 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a6 = 0.0883974_dp, g9_b6 = 2.83230_dp 83 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a7 = 0.1211100_dp, g9_b7 = 1.84735_dp 84 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a8 = 0.0273353_dp, g9_b8 = 5.52297_dp 85 REAL(KIND=dp), PARAMETER, PUBLIC :: g9_a9 = 0.0657478_dp, g9_b9 = 1.36539_dp 86 ! G10 87 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_rc = 0.60_dp 88 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a1 = 0.1005460_dp, g10_b1 = 2.49407_dp 89 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a2 = 0.1246370_dp, g10_b2 = 1.99718_dp 90 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a3 = 0.0492434_dp, g10_b3 = 4.70767_dp 91 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a4 = 0.0785904_dp, g10_b4 = 3.10735_dp 92 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a5 = 0.0242791_dp, g10_b5 = 5.81268_dp 93 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a6 = 0.0229056_dp, g10_b6 = 5.92886_dp 94 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a7 = 0.0606229_dp, g10_b7 = 3.83892_dp 95 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a8 = 0.1442920_dp, g10_b8 = 1.61113_dp 96 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a9 = 0.0814189_dp, g10_b9 = 1.17276_dp 97 REAL(KIND=dp), PARAMETER, PUBLIC :: g10_a10 = 0.1401800_dp, g10_b10 = 1.33402_dp 98 ! G11 99 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_rc = 0.50_dp 100 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a1 = 0.1041690_dp, g11_b1 = 0.979627_dp 101 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a2 = 0.0271666_dp, g11_b2 = 5.799740_dp 102 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a3 = 0.0200111_dp, g11_b3 = 5.799660_dp 103 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a4 = 0.0483906_dp, g11_b4 = 4.203330_dp 104 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a5 = 0.1777430_dp, g11_b5 = 1.370190_dp 105 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a6 = 0.0731972_dp, g11_b6 = 3.415900_dp 106 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a7 = 0.0950076_dp, g11_b7 = 2.724470_dp 107 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a8 = 0.0295802_dp, g11_b8 = 4.825220_dp 108 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a9 = 0.1212380_dp, g11_b9 = 2.162170_dp 109 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a10 = 0.1513510_dp, g11_b10 = 1.714860_dp 110 REAL(KIND=dp), PARAMETER, PUBLIC :: g11_a11 = 0.1760780_dp, g11_b11 = 1.123400_dp 111 ! G12 112 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_rc = 0.40_dp 113 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a1 = 0.1420750_dp, g12_b1 = 0.786470_dp 114 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a2 = 0.0880114_dp, g12_b2 = 2.942550_dp 115 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a3 = 0.0645509_dp, g12_b3 = 3.669640_dp 116 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a4 = 0.1505330_dp, g12_b4 = 1.826690_dp 117 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a5 = 0.0183100_dp, g12_b5 = 5.965520_dp 118 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a6 = 0.0182645_dp, g12_b6 = 5.965520_dp 119 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a7 = 0.1160340_dp, g12_b7 = 2.326450_dp 120 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a8 = 0.0449121_dp, g12_b8 = 4.458350_dp 121 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a9 = 0.0264801_dp, g12_b9 = 5.182710_dp 122 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a10 = 0.2338230_dp, g12_b10 = 0.912631_dp 123 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a11 = 0.2295300_dp, g12_b11 = 1.128850_dp 124 REAL(KIND=dp), PARAMETER, PUBLIC :: g12_a12 = 0.1911980_dp, g12_b12 = 1.431550_dp 125 ! G13 126 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_rc = 0.30_dp 127 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a1 = 0.2001960_dp, g13_b1 = 0.591285_dp 128 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a2 = 0.0884682_dp, g13_b2 = 2.958380_dp 129 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a3 = 0.1999450_dp, g13_b3 = 1.420640_dp 130 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a4 = 0.3235490_dp, g13_b4 = 0.691636_dp 131 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a5 = 0.0636926_dp, g13_b5 = 3.693610_dp 132 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a6 = 0.0409795_dp, g13_b6 = 4.450810_dp 133 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a7 = 0.1172330_dp, g13_b7 = 2.332480_dp 134 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a8 = 0.0278787_dp, g13_b8 = 5.119550_dp 135 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a9 = 0.0187190_dp, g13_b9 = 5.952110_dp 136 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a10 = 0.0187159_dp, g13_b10 = 5.952110_dp 137 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a11 = 0.3118340_dp, g13_b11 = 0.863435_dp 138 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a12 = 0.2562320_dp, g13_b12 = 1.104410_dp 139 REAL(KIND=dp), PARAMETER, PUBLIC :: g13_a13 = 0.1535690_dp, g13_b13 = 1.824620_dp 140 ! G14 141 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_rc = 0.20_dp 142 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a1 = 0.3778350_dp, g14_b1 = 0.786779_dp 143 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a2 = 0.0944711_dp, g14_b2 = 2.781090_dp 144 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a3 = 0.0204159_dp, g14_b3 = 5.876050_dp 145 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a4 = 0.0204239_dp, g14_b4 = 5.876050_dp 146 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a5 = 0.2884320_dp, g14_b5 = 1.023350_dp 147 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a6 = 0.2186240_dp, g14_b6 = 1.326440_dp 148 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a7 = 0.0700271_dp, g14_b7 = 3.483220_dp 149 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a8 = 0.1656890_dp, g14_b8 = 1.710300_dp 150 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a9 = 0.0493301_dp, g14_b9 = 4.268870_dp 151 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a10 = 0.1254840_dp, g14_b10 = 2.190730_dp 152 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a11 = 0.0303071_dp, g14_b11 = 4.999930_dp 153 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a12 = 0.5269670_dp, g14_b12 = 0.475269_dp 154 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a13 = 0.3496170_dp, g14_b13 = 0.397232_dp 155 REAL(KIND=dp), PARAMETER, PUBLIC :: g14_a14 = 0.4776640_dp, g14_b14 = 0.605916_dp 156 ! G15 157 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_rc = 0.10_dp 158 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a1 = 1.3606800_dp, g15_b1 = 0.310940_dp 159 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a2 = 0.0266233_dp, g15_b2 = 5.801190_dp 160 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a3 = 0.3896280_dp, g15_b3 = 0.813967_dp 161 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a4 = 0.0155094_dp, g15_b4 = 5.800280_dp 162 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a5 = 0.5574040_dp, g15_b5 = 0.609044_dp 163 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a6 = 0.8507370_dp, g15_b6 = 0.443840_dp 164 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a7 = 0.1590220_dp, g15_b7 = 1.808170_dp 165 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a8 = 0.2837530_dp, g15_b8 = 1.071380_dp 166 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a9 = 0.0645391_dp, g15_b9 = 3.723390_dp 167 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a10 = 0.0241980_dp, g15_b10 = 4.946500_dp 168 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a11 = 0.0344342_dp, g15_b11 = 4.462030_dp 169 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a12 = 0.2112170_dp, g15_b12 = 1.396840_dp 170 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a13 = 0.1202950_dp, g15_b13 = 2.325120_dp 171 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a14 = 0.0904425_dp, g15_b14 = 2.965550_dp 172 REAL(KIND=dp), PARAMETER, PUBLIC :: g15_a15 = 1.6040000_dp, g15_b15 = 0.216434_dp 173 ! G16 174 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_rc = 0.10_dp 175 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a1 = 1.5843100_dp, g16_b1 = 0.215959_dp 176 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a2 = 0.0253725_dp, g16_b2 = 5.737070_dp 177 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a3 = 0.1191710_dp, g16_b3 = 2.233620_dp 178 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a4 = 0.2848860_dp, g16_b4 = 1.050490_dp 179 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a5 = 0.0134257_dp, g16_b5 = 5.720440_dp 180 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a6 = 0.0269327_dp, g16_b6 = 4.542090_dp 181 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a7 = 0.0888076_dp, g16_b7 = 2.807370_dp 182 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a8 = 0.3907140_dp, g16_b8 = 0.801210_dp 183 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a9 = 0.5584020_dp, g16_b9 = 0.601540_dp 184 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a10 = 0.0674428_dp, g16_b10 = 3.477020_dp 185 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a11 = 0.0167448_dp, g16_b11 = 5.320770_dp 186 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a12 = 0.2120830_dp, g16_b12 = 1.363230_dp 187 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a13 = 0.0363796_dp, g16_b13 = 4.204950_dp 188 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a14 = 0.8512990_dp, g16_b14 = 0.439692_dp 189 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a15 = 0.1591170_dp, g16_b15 = 1.753690_dp 190 REAL(KIND=dp), PARAMETER, PUBLIC :: g16_a16 = 1.3566500_dp, g16_b16 = 0.308985_dp 191 ! G17 192 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_rc = 0.10_dp 193 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a1 = 0.0286263_dp, g17_b1 = 5.897570_dp 194 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a2 = 1.3621700_dp, g17_b2 = 0.210930_dp 195 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a3 = 0.8582340_dp, g17_b3 = 0.396804_dp 196 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a4 = 0.0918589_dp, g17_b4 = 2.514930_dp 197 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a5 = 0.2314390_dp, g17_b5 = 1.077620_dp 198 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a6 = 1.3030900_dp, g17_b6 = 0.288252_dp 199 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a7 = 0.1437920_dp, g17_b7 = 1.658970_dp 200 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a8 = 0.3010060_dp, g17_b8 = 0.860535_dp 201 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a9 = 0.0274321_dp, g17_b9 = 5.099500_dp 202 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a10 = 0.1814220_dp, g17_b10 = 1.340220_dp 203 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a11 = 0.4046220_dp, g17_b11 = 0.679621_dp 204 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a12 = 0.0735338_dp, g17_b12 = 3.080580_dp 205 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a13 = 0.0577419_dp, g17_b13 = 3.752150_dp 206 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a14 = 0.0388557_dp, g17_b14 = 4.481620_dp 207 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a15 = 0.1147140_dp, g17_b15 = 2.045960_dp 208 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a16 = 0.5719720_dp, g17_b16 = 0.526925_dp 209 REAL(KIND=dp), PARAMETER, PUBLIC :: g17_a17 = 0.0222331_dp, g17_b17 = 6.674390_dp 210 ! G18 211 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_rc = 0.10_dp 212 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a1 = 0.0326473_dp, g18_b1 = 5.962800_dp 213 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a2 = 0.0181199_dp, g18_b2 = 6.674950_dp 214 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a3 = 0.8582970_dp, g18_b3 = 0.396103_dp 215 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a4 = 0.0880221_dp, g18_b4 = 2.468750_dp 216 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a5 = 0.1812460_dp, g18_b5 = 1.332910_dp 217 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a6 = 0.2314380_dp, g18_b6 = 1.072960_dp 218 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a7 = 0.0449632_dp, g18_b7 = 3.435210_dp 219 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a8 = 1.3583000_dp, g18_b8 = 0.210847_dp 220 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a9 = 0.1132310_dp, g18_b9 = 2.024200_dp 221 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a10 = 0.0251085_dp, g18_b10 = 4.226690_dp 222 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a11 = 0.4047630_dp, g18_b11 = 0.677704_dp 223 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a12 = 0.3010870_dp, g18_b12 = 0.857535_dp 224 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a13 = 1.3019600_dp, g18_b13 = 0.287909_dp 225 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a14 = 0.1432190_dp, g18_b14 = 1.646940_dp 226 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a15 = 0.0634725_dp, g18_b15 = 2.959960_dp 227 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a16 = 0.5721690_dp, g18_b16 = 0.525730_dp 228 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a17 = 0.0309731_dp, g18_b17 = 3.918400_dp 229 REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a18 = 0.0429091_dp, g18_b18 = 4.928750_dp 230 ! 231 ! S-WAVE expansion 232 ! S2 233 REAL(KIND=dp), PARAMETER, PUBLIC :: s2_rc = 1.2_dp 234 REAL(KIND=dp), PARAMETER, PUBLIC :: s2_a1 = 0.1167720_dp, s2_b1 = 3.15760_dp 235 REAL(KIND=dp), PARAMETER, PUBLIC :: s2_a2 = 0.0537459_dp, s2_b2 = 1.66713_dp 236 ! S3 237 REAL(KIND=dp), PARAMETER, PUBLIC :: s3_rc = 1.05_dp 238 REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a1 = 0.1258370_dp, s3_b1 = 3.54518_dp 239 REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a2 = 0.0920562_dp, s3_b2 = 2.17201_dp 240 REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a3 = 0.0354098_dp, s3_b3 = 1.16797_dp 241 ! S4 242 REAL(KIND=dp), PARAMETER, PUBLIC :: s4_rc = 0.90_dp 243 REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a1 = 0.1237040_dp, s4_b1 = 3.82356_dp 244 REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a2 = 0.0263957_dp, s4_b2 = 0.84445_dp 245 REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a3 = 0.0773548_dp, s4_b3 = 1.56300_dp 246 REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a4 = 0.1243300_dp, s4_b4 = 2.49568_dp 247 ! S5 248 REAL(KIND=dp), PARAMETER, PUBLIC :: s5_rc = 0.80_dp 249 REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a1 = 0.0601509_dp, s5_b1 = 1.169940_dp 250 REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a2 = 0.1133640_dp, s5_b2 = 1.853660_dp 251 REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a3 = 0.1120710_dp, s5_b3 = 4.084220_dp 252 REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a4 = 0.1334100_dp, s5_b4 = 2.762410_dp 253 REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a5 = 0.0186655_dp, s5_b5 = 0.633305_dp 254 ! S6 255 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_rc = 0.70_dp 256 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a1 = 0.0494163_dp, s6_b1 = 0.889897_dp 257 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a2 = 0.1415590_dp, s6_b2 = 2.073620_dp 258 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a3 = 0.1311110_dp, s6_b3 = 2.977960_dp 259 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a4 = 0.1012530_dp, s6_b4 = 4.306440_dp 260 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a5 = 0.1037040_dp, s6_b5 = 1.405500_dp 261 REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a6 = 0.0144409_dp, s6_b6 = 0.482098_dp 262 ! S7 263 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_rc = 0.65_dp 264 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a1 = 0.08156290_dp, s7_b1 = 1.104000_dp 265 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a2 = 0.00971659_dp, s7_b2 = 0.379602_dp 266 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a3 = 0.09067690_dp, s7_b3 = 4.537130_dp 267 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a4 = 0.14334400_dp, s7_b4 = 2.290480_dp 268 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a5 = 0.13012600_dp, s7_b5 = 1.619190_dp 269 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a6 = 0.11794100_dp, s7_b6 = 3.205850_dp 270 REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a7 = 0.03510960_dp, s7_b7 = 0.700361_dp 271 ! S8 272 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_rc = 0.60_dp 273 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a1 = 0.14676300_dp, s8_b1 = 1.802170_dp 274 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a2 = 0.00686211_dp, s8_b2 = 0.302201_dp 275 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a3 = 0.08248590_dp, s8_b3 = 4.741690_dp 276 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a4 = 0.10588700_dp, s8_b4 = 3.410740_dp 277 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a5 = 0.06409090_dp, s8_b5 = 0.877859_dp 278 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a6 = 0.11461200_dp, s8_b6 = 1.283730_dp 279 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a7 = 0.13708200_dp, s8_b7 = 2.482170_dp 280 REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a8 = 0.02571900_dp, s8_b8 = 0.557431_dp 281 ! S9 282 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_rc = 0.55_dp 283 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a1 = 0.0760147_dp, s9_b1 = 4.924130_dp 284 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a2 = 0.0050867_dp, s9_b2 = 0.242656_dp 285 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a3 = 0.1524530_dp, s9_b3 = 1.962780_dp 286 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a4 = 0.0993944_dp, s9_b4 = 1.028540_dp 287 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a5 = 0.1433380_dp, s9_b5 = 1.438020_dp 288 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a6 = 0.1267950_dp, s9_b6 = 2.655630_dp 289 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a7 = 0.0958376_dp, s9_b7 = 3.595590_dp 290 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a8 = 0.0511698_dp, s9_b8 = 0.704455_dp 291 REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a9 = 0.0195500_dp, s9_b9 = 0.447544_dp 292 ! S10 293 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_rc = 0.5_dp 294 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a1 = 0.11585200_dp, s10_b1 = 2.814420_dp 295 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a2 = 0.01551000_dp, s10_b2 = 0.361841_dp 296 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a3 = 0.08772520_dp, s10_b3 = 3.762340_dp 297 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a4 = 0.16279600_dp, s10_b4 = 1.572690_dp 298 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a5 = 0.08664120_dp, s10_b5 = 0.830482_dp 299 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a6 = 0.13675500_dp, s10_b6 = 1.158370_dp 300 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a7 = 0.04201910_dp, s10_b7 = 0.569340_dp 301 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a8 = 0.14880800_dp, s10_b8 = 2.107180_dp 302 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a9 = 0.07080240_dp, s10_b9 = 5.087590_dp 303 REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a10 = 0.00396733_dp, s10_b10 = 0.196230_dp 304 ! S11 305 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_rc = 0.45_dp 306 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a1 = 0.16967500_dp, s11_b1 = 1.274890_dp 307 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a2 = 0.01316070_dp, s11_b2 = 0.296680_dp 308 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a3 = 0.06640200_dp, s11_b3 = 5.239300_dp 309 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a4 = 0.10578100_dp, s11_b4 = 2.964600_dp 310 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a5 = 0.07769660_dp, s11_b5 = 0.677602_dp 311 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a6 = 0.08097080_dp, s11_b6 = 3.917730_dp 312 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a7 = 0.16973700_dp, s11_b7 = 1.696540_dp 313 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a8 = 0.13064000_dp, s11_b8 = 0.942777_dp 314 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a9 = 0.03627480_dp, s11_b9 = 0.465541_dp 315 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a10 = 0.13917200_dp, s11_b10 = 2.244230_dp 316 REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a11 = 0.00336822_dp, s11_b11 = 0.161548_dp 317 ! S12 318 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_rc = 0.40_dp 319 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a1 = 0.09642700_dp, s12_b1 = 3.118890_dp 320 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a2 = 0.17691800_dp, s12_b2 = 1.052170_dp 321 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a3 = 0.06232170_dp, s12_b3 = 5.393160_dp 322 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a4 = 0.01269890_dp, s12_b4 = 0.252183_dp 323 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a5 = 0.07481830_dp, s12_b5 = 4.075740_dp 324 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a6 = 0.12917000_dp, s12_b6 = 0.782380_dp 325 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a7 = 0.03450160_dp, s12_b7 = 0.391473_dp 326 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a8 = 0.12664700_dp, s12_b8 = 2.387640_dp 327 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a9 = 0.07450870_dp, s12_b9 = 0.565577_dp 328 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a10 = 0.18916800_dp, s12_b10 = 1.390920_dp 329 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a11 = 0.16350600_dp, s12_b11 = 1.824470_dp 330 REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a12 = 0.00339586_dp, s12_b12 = 0.139492_dp 331 ! S13 332 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_rc = 0.35_dp 333 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a1 = 0.0827110_dp, s13_b1 = 3.406540_dp 334 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a2 = 0.1088730_dp, s13_b2 = 2.646630_dp 335 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a3 = 0.0548105_dp, s13_b3 = 5.651890_dp 336 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a4 = 0.1851320_dp, s13_b4 = 1.572120_dp 337 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a5 = 0.0153281_dp, s13_b5 = 0.227432_dp 338 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a6 = 0.1447980_dp, s13_b6 = 0.684903_dp 339 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a7 = 0.0400841_dp, s13_b7 = 0.348420_dp 340 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a8 = 0.1976780_dp, s13_b8 = 0.915974_dp 341 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a9 = 0.0845825_dp, s13_b9 = 0.498603_dp 342 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a10 = 0.2124150_dp, s13_b10 = 1.204860_dp 343 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a11 = 0.0643854_dp, s13_b11 = 4.368000_dp 344 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a12 = 0.1438660_dp, s13_b12 = 2.044290_dp 345 REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a13 = 0.0043540_dp, s13_b13 = 0.127923_dp 346 ! S14 347 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_rc = 0.3_dp 348 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a1 = 0.1185130_dp, s14_b1 = 2.483340_dp 349 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a2 = 0.2451880_dp, s14_b2 = 1.119610_dp 350 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a3 = 0.0585112_dp, s14_b3 = 0.327881_dp 351 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a4 = 0.2441530_dp, s14_b4 = 0.851146_dp 352 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a5 = 0.1561530_dp, s14_b5 = 1.909900_dp 353 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a6 = 0.1178640_dp, s14_b6 = 0.466300_dp 354 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a7 = 0.0710939_dp, s14_b7 = 4.176560_dp 355 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a8 = 0.0907698_dp, s14_b8 = 3.219580_dp 356 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a9 = 0.0298147_dp, s14_b9 = 5.495980_dp 357 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a10 = 0.0233818_dp, s14_b10 = 0.215814_dp 358 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a11 = 0.2037940_dp, s14_b11 = 1.464080_dp 359 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a12 = 0.1909540_dp, s14_b12 = 0.637845_dp 360 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a13 = 0.0300539_dp, s14_b13 = 5.481830_dp 361 REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a14 = 0.0069580_dp, s14_b14 = 0.122528_dp 362 ! S15 363 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_rc = 0.25_dp 364 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a1 = 0.0945048_dp, s15_b1 = 2.945510_dp 365 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a2 = 0.2601310_dp, s15_b2 = 0.589258_dp 366 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a3 = 0.1267470_dp, s15_b3 = 2.288550_dp 367 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a4 = 0.0389633_dp, s15_b4 = 0.203996_dp 368 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a5 = 0.1688290_dp, s15_b5 = 1.763470_dp 369 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a6 = 0.2822050_dp, s15_b6 = 1.031520_dp 370 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a7 = 0.3048940_dp, s15_b7 = 0.784165_dp 371 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a8 = 0.0262863_dp, s15_b8 = 5.598990_dp 372 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a9 = 0.0231427_dp, s15_b9 = 5.844390_dp 373 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a10 = 0.0484052_dp, s15_b10 = 4.606440_dp 374 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a11 = 0.0680845_dp, s15_b11 = 3.734880_dp 375 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a12 = 0.0918188_dp, s15_b12 = 0.306903_dp 376 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a13 = 0.2236530_dp, s15_b13 = 1.351070_dp 377 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a14 = 0.1732960_dp, s15_b14 = 0.433086_dp 378 REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a15 = 0.0122787_dp, s15_b15 = 0.116976_dp 379 ! S16 380 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_rc = 0.20_dp 381 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a1 = 0.0355363_dp, s16_b1 = 5.119830_dp 382 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a2 = 0.0250461_dp, s16_b2 = 0.111228_dp 383 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a3 = 0.0555360_dp, s16_b3 = 4.232680_dp 384 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a4 = 0.0747956_dp, s16_b4 = 3.406690_dp 385 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a5 = 0.0739676_dp, s16_b5 = 0.192075_dp 386 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a6 = 0.1016150_dp, s16_b6 = 2.694530_dp 387 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a7 = 0.1600940_dp, s16_b7 = 0.285880_dp 388 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a8 = 0.3823200_dp, s16_b8 = 0.717807_dp 389 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a9 = 0.0174934_dp, s16_b9 = 5.965260_dp 390 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a10 = 0.1369610_dp, s16_b10 = 2.100230_dp 391 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a11 = 0.1835200_dp, s16_b11 = 1.620280_dp 392 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a12 = 0.2453470_dp, s16_b12 = 1.240770_dp 393 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a13 = 0.3219940_dp, s16_b13 = 0.945350_dp 394 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a14 = 0.0174978_dp, s16_b14 = 5.965260_dp 395 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a15 = 0.3677700_dp, s16_b15 = 0.540682_dp 396 REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a16 = 0.2742210_dp, s16_b16 = 0.399796_dp 397 ! S17 398 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_rc = 0.15_dp 399 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a1 = 0.0844127_dp, s17_b1 = 3.242020_dp 400 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a2 = 0.5321910_dp, s17_b2 = 0.495959_dp 401 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a3 = 0.4682070_dp, s17_b3 = 0.659162_dp 402 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a4 = 0.0316333_dp, s17_b4 = 4.520730_dp 403 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a5 = 0.1497940_dp, s17_b5 = 1.957400_dp 404 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a6 = 0.0181484_dp, s17_b6 = 5.592050_dp 405 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a7 = 0.0181805_dp, s17_b7 = 5.592050_dp 406 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a8 = 0.4758870_dp, s17_b8 = 0.368353_dp 407 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a9 = 0.0474720_dp, s17_b9 = 4.043220_dp 408 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a10 = 0.2678960_dp, s17_b10 = 1.148850_dp 409 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a11 = 0.1998770_dp, s17_b11 = 1.504430_dp 410 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a12 = 0.0181970_dp, s17_b12 = 5.592050_dp 411 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a13 = 0.3261780_dp, s17_b13 = 0.265656_dp 412 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a14 = 0.1720050_dp, s17_b14 = 0.180302_dp 413 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a15 = 0.1127310_dp, s17_b15 = 2.529320_dp 414 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a16 = 0.3595840_dp, s17_b16 = 0.872121_dp 415 REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a17 = 0.0642967_dp, s17_b17 = 0.105311_dp 416 ! S18 417 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_rc = 0.05_dp 418 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a1 = 0.1013430_dp, s18_b1 = 0.0270641_dp 419 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a2 = 0.0583885_dp, s18_b2 = 4.2001100_dp 420 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a3 = 1.1587600_dp, s18_b3 = 0.3072560_dp 421 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a4 = 0.1255030_dp, s18_b4 = 2.3069300_dp 422 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a5 = 0.0469195_dp, s18_b5 = 3.5331200_dp 423 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a6 = 0.3728020_dp, s18_b6 = 0.0498868_dp 424 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a7 = 0.8990960_dp, s18_b7 = 0.0785500_dp 425 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a8 = 0.3146440_dp, s18_b8 = 1.0197600_dp 426 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a9 = 1.5250400_dp, s18_b9 = 0.1149420_dp 427 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a10 = 0.4308660_dp, s18_b10 = 0.7644820_dp 428 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a11 = 0.8278010_dp, s18_b11 = 0.4197150_dp 429 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a12 = 0.5947340_dp, s18_b12 = 0.5687230_dp 430 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a13 = 1.5771300_dp, s18_b13 = 0.2235160_dp 431 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a14 = 0.1707930_dp, s18_b14 = 1.7733300_dp 432 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a15 = 1.8160800_dp, s18_b15 = 0.1616990_dp 433 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a16 = 0.0857559_dp, s18_b16 = 2.9441700_dp 434 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a17 = 0.2313250_dp, s18_b17 = 1.3500600_dp 435 REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a18 = 0.0593302_dp, s18_b18 = 5.4023800_dp 436 437END MODULE qmmm_gaussian_data 438 439