############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield AMOEBA-2004 bond-cubic -2.55 bond-quartic 3.793125 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 opbendtype ALLINGER opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 vdwtype BUFFERED-14-7 radiusrule CUBIC-MEAN radiustype R-MIN radiussize DIAMETER epsilonrule HHG dielectric 1.0 polarization MUTUAL vdw-12-scale 0.0 vdw-13-scale 0.0 vdw-14-scale 1.0 vdw-15-scale 1.0 mpole-12-scale 0.0 mpole-13-scale 0.0 mpole-14-scale 0.4 mpole-15-scale 0.8 polar-12-scale 0.0 polar-13-scale 0.0 polar-14-scale 1.0 polar-15-scale 1.0 polar-12-intra 0.0 polar-13-intra 0.0 polar-14-intra 0.5 polar-15-intra 1.0 direct-11-scale 0.0 direct-12-scale 1.0 direct-13-scale 1.0 direct-14-scale 1.0 mutual-11-scale 1.0 mutual-12-scale 1.0 mutual-13-scale 1.0 mutual-14-scale 1.0 ############################# ## ## ## Literature References ## ## ## ############################# P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Intermolecular Potentials for Small Organic Molecules", in preparation. J. W. Ponder and D. A. Case, "Force Fields for Protein Simulation", Adv. Prot. Chem., 66, 27-85 (2003) P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003) P. Ren and J. W. Ponder, "A Consistent Treatment of Inter- and Intramolecular Polarization in Molecular Mechanics Calculations", J. Comput. Chem., 23, 1497-1506 (2002) ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 1 He "Helium Atom He" 2 4.003 0 atom 2 2 Ne "Neon Atom Ne" 10 20.179 0 atom 3 3 Ar "Argon Atom Ar" 18 39.948 0 atom 4 4 Kr "Krypton Atom Kr" 36 83.800 0 atom 5 5 Xe "Xenon Atom Xe" 54 131.290 0 atom 6 6 Li+ "Lithium Ion Li+" 3 6.941 0 atom 7 7 Na+ "Sodium Ion Na+" 11 22.990 0 atom 8 8 K+ "Potassium Ion K+" 19 39.098 0 atom 9 9 Rb+ "Rubidium Ion Rb+" 37 85.468 0 atom 10 10 Cs+ "Cesium Ion Cs+" 55 132.905 0 atom 11 11 Mg2 "Magnesium Ion Mg+2" 12 24.305 0 atom 12 12 Ca2 "Calcium Ion Ca+2" 20 40.078 0 atom 13 13 F- "Fluoride Ion F-" 9 18.998 0 atom 14 14 Cl- "Chloride Ion Cl-" 17 35.453 0 atom 15 15 Br- "Bromide Ion Br-" 35 79.904 0 atom 16 16 I- "Iodide Ion I-" 53 126.904 0 atom 17 17 B "Tetrafluoroborate B" 5 10.810 4 atom 18 18 F "Tetrafluoroborate F" 9 18.998 1 atom 19 19 P "Hexafluorophosphate P" 15 30.974 6 atom 20 20 F "Hexafluorophosphate F" 9 18.998 1 atom 21 21 N "Dinitrogen N2" 7 14.007 1 atom 22 22 C "Methane CH4" 6 12.011 4 atom 23 23 H "Methane H4C" 1 1.008 1 atom 24 24 C "Ethane CH3" 6 12.011 4 atom 25 25 H "Ethane H3C" 1 1.008 1 atom 26 24 C "Alkane CH3-" 6 12.011 4 atom 27 25 H "Alkane H3C-" 1 1.008 1 atom 28 26 C "Alkane -CH2-" 6 12.011 4 atom 29 27 H "Alkane -H2C-" 1 1.008 1 atom 30 28 C "Alkane >CH-" 6 12.011 4 atom 31 29 H "Alkane -HC<" 1 1.008 1 atom 32 30 C "Alkane >C<" 6 12.011 4 atom 33 31 O "Water O" 8 15.999 2 atom 34 32 H "Water H2O" 1 1.008 1 atom 35 33 C "Methanol CH3" 6 12.011 4 atom 36 34 H "Methanol H3C" 1 1.008 1 atom 37 35 O "Methanol O" 8 15.999 2 atom 38 36 H "Methanol HO" 1 1.008 1 atom 39 37 C "Ethanol CH3" 6 12.011 4 atom 40 38 H "Ethanol H3C" 1 1.008 1 atom 41 37 C "Ethanol CH2" 6 12.011 4 atom 42 34 H "Ethanol H2C" 1 1.008 1 atom 43 35 O "Ethanol O" 8 15.999 2 atom 44 36 H "Ethanol HO" 1 1.008 1 atom 45 37 C "Propanol CH3" 6 12.011 4 atom 46 38 H "Propanol H3C" 1 1.008 1 atom 47 37 C "Propanol Me-CH2" 6 12.011 4 atom 48 39 H "Propanol Me-CH2" 1 1.008 1 atom 49 37 C "isoPropanol CH3" 6 12.011 4 atom 50 38 H "isoPropanol H3C" 1 1.008 1 atom 51 40 C "isoPropanol >CH-" 6 12.011 4 atom 52 34 H "isoPropanol >CH-" 1 1.008 1 atom 53 35 O "isoPropanol O" 8 15.999 2 atom 54 36 H "isoPropanol HO" 1 1.008 1 atom 55 35 O "Methyl Ether O" 8 15.999 2 atom 56 37 C "Methyl Ether CH3" 6 12.011 4 atom 57 41 H "Methyl Ether H3C" 1 1.008 1 atom 58 42 N "Ammonia N" 7 13.007 4 atom 59 43 H "Ammonia H3N" 1 1.008 1 atom 60 44 M "Amine Lone Pair" 0 1.000 1 atom 61 45 N "Ammonium Ion N+" 7 14.007 4 atom 62 46 H "Ammonium Ion H4N+" 1 1.008 1 atom 63 37 C "Methyl Amine CH3" 6 12.011 4 atom 64 47 H "Methyl Amine H3C" 1 1.008 1 atom 65 48 N "Methyl Amine N" 7 13.007 4 atom 66 49 H "Methyl Amine H2N" 1 1.008 1 atom 67 37 C "Ethyl Amine CH3" 6 12.011 4 atom 68 38 H "Ethyl Amine H3C" 1 1.008 1 atom 69 37 C "Ethyl Amine CH2" 6 12.011 4 atom 70 47 H "Ethyl Amine H2C" 1 1.008 1 atom 71 48 N "Ethyl Amine N" 7 13.007 4 atom 72 49 H "Ethyl Amine H2N" 1 1.008 1 atom 73 37 C "Propyl Amine CH3" 6 12.011 4 atom 74 38 H "Propyl Amine H3C" 1 1.008 1 atom 75 37 C "Propyl Amine Me-CH2" 6 12.011 4 atom 76 39 H "Propyl Amine Me-CH2" 1 1.008 1 atom 77 37 C "Dimethyl Amine CH3" 6 12.011 4 atom 78 47 H "Dimethyl Amine H3C" 1 1.008 1 atom 79 48 N "Dimethyl Amine N" 7 13.007 4 atom 80 49 H "Dimethyl Amine HN" 1 1.008 1 atom 81 37 C "Trimethyl Amine CH3" 6 12.011 4 atom 82 47 H "Trimethyl Amine H3C" 1 1.008 1 atom 83 48 N "Trimethyl Amine N" 7 13.007 4 atom 84 37 C "Pyrrolidine C-CH2-C" 6 12.011 4 atom 85 50 H "Pyrrolidine C-CH2-C" 1 1.008 1 atom 86 37 C "Pyrrolidine CH2-N" 6 12.011 4 atom 87 50 H "Pyrrolidine H2C-N" 1 1.008 1 atom 88 48 N "Pyrrolidine N" 7 13.007 4 atom 89 49 H "Pyrrolidine HN" 1 1.008 1 atom 90 37 C "NMePyrrolidine CH2-N" 6 12.011 4 atom 91 50 H "NMePyrrolidine H2C-N" 1 1.008 1 atom 92 37 C "NMePyrrolidine CH2<" 6 12.011 4 atom 93 50 H "NMePyrrolidine H2C<" 1 1.008 1 atom 94 48 N "NMePyrrolidine N" 7 13.007 4 atom 95 37 C "NMePyrrolidine CH3-N" 6 12.011 4 atom 96 39 H "NMePyrrolidine H3C-N" 1 1.008 1 atom 97 51 C "Formamide C=O" 6 12.011 3 atom 98 52 H "Formamide HCO" 1 1.008 1 atom 99 53 O "Formamide O" 8 15.999 1 atom 100 54 N "Formamide N" 7 14.007 3 atom 101 55 H "Formamide H2N" 1 1.008 1 atom 102 51 C "Acetamide C=O" 6 12.011 3 atom 103 53 O "Acetamide O" 8 15.999 1 atom 104 54 N "Acetamide N" 7 14.007 3 atom 105 55 H "Acetamide H2N" 1 1.008 1 atom 106 37 C "Acetamide CH3" 6 12.011 4 atom 107 56 H "Acetamide H3C" 1 1.008 1 atom 108 37 C "Propamide CH3" 6 12.011 4 atom 109 38 H "Propamide H3C" 1 1.008 1 atom 110 37 C "Propamide Me-CH2" 6 12.011 4 atom 111 39 H "Propamide Me-CH2" 1 1.008 1 atom 112 51 C "NMeFormamide C=O" 6 12.011 3 atom 113 52 H "NMeFormamide HCO" 1 1.008 1 atom 114 53 O "NMeFormamide O" 8 15.999 1 atom 115 54 N "NMeFormamide N" 7 14.007 3 atom 116 55 H "NMeFormamide HN" 1 1.008 1 atom 117 37 C "NMeFormamide CH3" 6 12.011 4 atom 118 57 H "NMeFormamide H3C" 1 1.008 1 atom 119 37 C "NEtFormamide CH2-N" 6 12.011 4 atom 120 37 C "NEtFormamide CH3-" 6 12.011 4 atom 121 38 H "NEtFormamide H3C" 1 1.008 1 atom 122 51 C "NMeAcetamide C=O" 6 12.011 3 atom 123 53 O "NMeAcetamide O" 8 15.999 1 atom 124 54 N "NMeAcetamide N" 7 14.007 3 atom 125 55 H "NMeAcetamide HN" 1 1.008 1 atom 126 37 C "NMeAcetamide CH3-N" 6 12.011 4 atom 127 57 H "NMeAcetamide H3C-N" 1 1.008 1 atom 128 37 C "NMeAcetamide CH3-C" 6 12.011 4 atom 129 56 H "NMeAcetamide H3C-C" 1 1.008 1 atom 130 51 C "DiMeFormamide C=O" 6 12.011 3 atom 131 52 H "DiMeFormamide HCO" 1 1.008 1 atom 132 53 O "DiMeFormamide O" 8 15.999 1 atom 133 54 N "DiMeFormamide N" 7 14.007 3 atom 134 37 C "DiMeFormamide CH3" 6 12.011 4 atom 135 57 H "DiMeFormamide H3C" 1 1.008 1 atom 136 51 C "DiMeAcetamide C=O" 6 12.011 3 atom 137 53 O "DiMeAcetamide O" 8 15.999 1 atom 138 54 N "DiMeAcetamide N" 7 14.007 3 atom 139 37 C "DiMeAcetamide CH3-N" 6 12.011 4 atom 140 57 H "DiMeAcetamide H3C-N" 1 1.008 1 atom 141 37 C "DiMeAcetamide CH3-C" 6 12.011 4 atom 142 56 H "DiMeAcetamide H3C-C" 1 1.008 1 atom 143 58 O "Formic Acid OH" 8 15.999 2 atom 144 59 H "Formic Acid HO" 1 1.008 1 atom 145 60 C "Formic Acid C=O" 6 12.011 3 atom 146 53 O "Formic Acid O=C" 8 15.999 1 atom 147 61 H "Formic Acid HC=O" 1 1.008 1 atom 148 58 O "Acetic Acid OH" 8 15.999 2 atom 149 59 H "Acetic Acid HO" 1 1.008 1 atom 150 60 C "Acetic Acid C=O" 6 12.011 3 atom 151 53 O "Acetic Acid O=C" 8 15.999 1 atom 152 37 C "Acetic Acid CH3" 6 12.011 4 atom 153 62 H "Acetic Acid H3C" 1 1.008 1 atom 154 60 C "Formaldehyde C=O" 6 12.011 3 atom 155 53 O "Formaldehyde O=C" 8 15.999 1 atom 156 61 H "Formaldehyde HC=O" 1 1.008 1 atom 157 60 C "Acetaldehyde C=O" 6 12.011 3 atom 158 53 O "Acetaldehyde O=C" 8 15.999 1 atom 159 37 C "Acetaldehyde CH3" 6 12.011 4 atom 160 62 H "Acetaldehyde H3C" 1 1.008 1 atom 161 61 H "Acetaldehyde HC=O" 1 1.008 1 atom 162 63 S "Hydrogen Sulfide S" 16 32.066 2 atom 163 64 H "Hydrogen Sulfide H2S" 1 1.008 1 atom 164 60 C "Methyl Sulfide CH3" 6 12.011 4 atom 165 65 H "Methyl Sulfide H3C" 1 1.008 1 atom 166 66 S "Methyl Sulfide S" 16 32.066 2 atom 167 67 H "Methyl Sulfide HS" 1 1.008 1 atom 168 66 S "DiMe Sulfide S" 16 32.066 2 atom 169 60 C "DiMe Sulfide CH3" 6 12.011 4 atom 170 65 H "DiMe Sulfide H3C" 1 1.008 1 atom 171 66 S "DiMe Disulfide S" 16 32.066 2 atom 172 60 C "DiMe Disulfide CH3" 6 12.011 4 atom 173 65 H "DiMe Disulfide H3C" 1 1.008 1 atom 174 68 C "Ethyl Sulfide CH3" 6 12.011 4 atom 175 69 H "Ethyl Sulfide H3C" 1 1.008 1 atom 176 60 C "Ethyl Sulfide CH2" 6 12.011 4 atom 177 65 H "Ethyl Sulfide H2C" 1 1.008 1 atom 178 66 S "Ethyl Sulfide S" 16 32.066 2 atom 179 67 H "Ethyl Sulfide HS" 1 1.008 1 atom 180 68 C "MeEt Sulfide CH3-C" 6 12.011 4 atom 181 69 H "MeEt Sulfide H3C-C" 1 1.008 1 atom 182 60 C "MeEt Sulfide CH2-S" 6 12.011 4 atom 183 65 H "MeEt Sulfide CH2-S" 1 1.008 1 atom 184 66 S "MeEt Sulfide S" 16 32.066 2 atom 185 60 C "MeEt Sulfide CH3-S" 6 12.011 4 atom 186 65 H "MeEt Sulfide H3C-S" 1 1.008 1 atom 187 37 C "Methyl Sulfonate CH3" 6 12.011 4 atom 188 70 H "Methyl Sulfonate H3C" 1 1.008 1 atom 189 71 S "Methyl Sulfonate SO3-" 16 32.066 4 atom 190 72 O "Methyl Sulfonate SO3-" 8 15.999 1 atom 191 37 C "Ethyl Sulfonate CH3" 6 12.011 4 atom 192 38 H "Ethyl Sulfonate H3C" 1 1.008 1 atom 193 37 C "Ethyl Sulfonate CH2" 6 12.011 4 atom 194 70 H "Ethyl Sulfonate H2C" 1 1.008 1 atom 195 71 S "Ethyl Sulfonate SO3-" 16 32.066 4 atom 196 72 O "Ethyl Sulfonate SO3-" 8 15.999 1 atom 197 37 C "Propyl Sulfonate CH3" 6 12.011 4 atom 198 38 H "Propyl Sulfonate H3C" 1 1.008 1 atom 199 37 C "Propyl Sulfonate Me-CH2" 6 12.011 4 atom 200 39 H "Propyl Sulfonate Me-CH2" 1 1.008 1 atom 201 73 C "Tricyanomethide >C-" 6 12.011 3 atom 202 74 C "Tricyanomethide CN" 6 12.011 2 atom 203 75 N "Tricyanomethide CN" 7 14.007 1 atom 204 76 C "Benzene C" 6 12.011 3 atom 205 77 H "Benzene HC" 1 1.008 1 atom 206 78 C "Ethylbenzene C1-CH2" 6 12.011 3 atom 207 78 C "Ethylbenzene C2" 6 12.011 3 atom 208 78 C "Ethylbenzene C3" 6 12.011 3 atom 209 78 C "Ethylbenzene C4" 6 12.011 3 atom 210 79 H "Ethylbenzene H2" 1 1.008 1 atom 211 79 H "Ethylbenzene H3" 1 1.008 1 atom 212 79 H "Ethylbenzene H4" 1 1.008 1 atom 213 37 C "Ethylbenzene CH2" 6 12.011 4 atom 214 38 H "Ethylbenzene H2C" 1 1.008 1 atom 215 37 C "Ethylbenzene CH3" 6 12.011 4 atom 216 38 H "Ethylbenzene H3C" 1 1.008 1 atom 217 78 C "Phenol C1-OH" 6 12.011 3 atom 218 78 C "Phenol C2" 6 12.011 3 atom 219 78 C "Phenol C3" 6 12.011 3 atom 220 78 C "Phenol C4" 6 12.011 3 atom 221 79 H "Phenol H2" 1 1.008 1 atom 222 79 H "Phenol H3" 1 1.008 1 atom 223 79 H "Phenol H4" 1 1.008 1 atom 224 35 O "Phenol HO" 8 15.999 2 atom 225 36 H "Phenol HO" 1 1.008 1 atom 226 78 C "Toluene C1-CH3" 6 12.011 3 atom 227 78 C "Toluene C2" 6 12.011 3 atom 228 78 C "Toluene C3" 6 12.011 3 atom 229 78 C "Toluene C4" 6 12.011 3 atom 230 79 H "Toluene H2" 1 1.008 1 atom 231 79 H "Toluene H3" 1 1.008 1 atom 232 79 H "Toluene H4" 1 1.008 1 atom 233 37 C "Toluene CH3" 6 12.011 4 atom 234 38 H "Toluene H3C" 1 1.008 1 atom 235 78 C "p-Cresol C1-CH3" 6 12.011 3 atom 236 78 C "p-Cresol C2" 6 12.011 3 atom 237 78 C "p-Cresol C3" 6 12.011 3 atom 238 78 C "p-Cresol C4-OH" 6 12.011 3 atom 239 79 H "p-Cresol H2" 1 1.008 1 atom 240 79 H "p-Cresol H3" 1 1.008 1 atom 241 37 C "p-Cresol CH3" 6 12.011 4 atom 242 38 H "p-Cresol H3C" 1 1.008 1 atom 243 35 O "p-Cresol OH" 8 15.999 2 atom 244 36 H "p-Cresol HO" 1 1.008 1 atom 245 80 N "Imidazole NH" 7 14.007 3 atom 246 43 H "Imidazole HN" 1 1.008 1 atom 247 81 C "Imidazole N-C-N" 6 12.011 3 atom 248 82 H "Imidazole HC" 1 1.008 1 atom 249 80 N "Imidazole N=C-" 7 14.007 2 atom 250 81 C "Imidazole C-N=C" 6 12.011 3 atom 251 82 H "Imidazole HC" 1 1.008 1 atom 252 81 C "Imidazole C-NH-" 6 12.011 3 atom 253 82 H "Imidazole HC" 1 1.008 1 atom 254 37 C "Ethylimidazole CH2" 6 12.011 4 atom 255 38 H "Ethylimidazole H2C" 1 1.008 1 atom 256 37 C "Ethylimidazole CH3" 6 12.011 4 atom 257 38 H "Ethylimidazole H3C" 1 1.008 1 atom 258 80 N "Ethylimidazole ND" 7 14.007 3 atom 259 43 H "Ethylimidazole HND" 1 1.008 1 atom 260 81 C "Ethylimidazole CE" 6 12.011 3 atom 261 82 H "Ethylimidazole HCE" 1 1.008 1 atom 262 80 N "Ethylimidazole NE" 7 14.007 3 atom 263 43 H "Ethylimidazole HNE" 1 1.008 1 atom 264 81 C "Ethylimidazole CD" 6 12.011 3 atom 265 82 H "Ethylimidazole HCD" 1 1.008 1 atom 266 81 C "Ethylimidazole CG" 6 12.011 3 atom 267 80 N "Indole N" 7 14.007 3 atom 268 43 H "Indole HN" 6 1.008 1 atom 269 83 C "Indole C1" 6 12.011 3 atom 270 83 C "Indole C2" 6 12.011 3 atom 271 83 C "Indole C3" 6 12.011 3 atom 272 83 C "Indole C4" 6 12.011 3 atom 273 83 C "Indole C5" 6 12.011 3 atom 274 83 C "Indole C6" 6 12.011 3 atom 275 83 C "Indole C7" 6 12.011 3 atom 276 83 C "Indole C8" 6 12.011 3 atom 277 77 H "Indole HC2" 1 1.008 1 atom 278 77 H "Indole HC4" 1 1.008 1 atom 279 77 H "Indole HC5" 1 1.008 1 atom 280 77 H "Indole HC6" 1 1.008 1 atom 281 77 H "Indole HC7" 1 1.008 1 atom 282 77 H "Indole HC8" 1 1.008 1 atom 283 80 N "3-Ethylindole N" 7 14.007 3 atom 284 43 H "3-Ethylindole HN" 1 1.008 1 atom 285 83 C "3-Ethylindole C2" 6 12.011 3 atom 286 83 C "3-Ethylindole C3" 6 12.011 3 atom 287 83 C "3-Ethylindole C4" 6 12.011 3 atom 288 83 C "3-Ethylindole C5" 6 12.011 3 atom 289 83 C "3-Ethylindole C6" 6 12.011 3 atom 290 83 C "3-Ethylindole C7" 6 12.011 3 atom 291 83 C "3-Ethylindole C8" 6 12.011 3 atom 292 83 C "3-Ethylindole C9" 6 12.011 3 atom 293 77 H "3-Ethylindole HC2" 1 1.008 1 atom 294 77 H "3-Ethylindole HC4" 1 1.008 1 atom 295 77 H "3-Ethylindole HC5" 1 1.008 1 atom 296 77 H "3-Ethylindole HC6" 1 1.008 1 atom 297 77 H "3-Ethylindole HC7" 1 1.008 1 atom 298 84 C "3-Ethylindole CH2" 6 12.011 4 atom 299 38 H "3-Ethylindole H2C" 1 1.008 1 atom 300 84 C "3-Ethylindole CH3" 6 12.011 4 atom 301 38 H "3-Ethylindole H3C" 1 1.008 1 atom 302 80 N "3-Formylindole N" 7 14.007 3 atom 303 43 H "3-Formylindole HN" 1 1.008 1 atom 304 83 C "3-Formylindole C2" 6 12.011 3 atom 305 83 C "3-Formylindole C3" 6 12.011 3 atom 306 83 C "3-Formylindole C4" 6 12.011 3 atom 307 83 C "3-Formylindole C5" 6 12.011 3 atom 308 83 C "3-Formylindole C6" 6 12.011 3 atom 309 83 C "3-Formylindole C7" 6 12.011 3 atom 310 83 C "3-Formylindole C8" 6 12.011 3 atom 311 83 C "3-Formylindole C9" 6 12.011 3 atom 312 77 H "3-Formylindole HC2" 1 1.008 1 atom 313 77 H "3-Formylindole HC4" 1 1.008 1 atom 314 77 H "3-Formylindole HC5" 1 1.008 1 atom 315 77 H "3-Formylindole HC6" 1 1.008 1 atom 316 77 H "3-Formylindole HC7" 1 1.008 1 atom 317 51 C "3-Formylindole C=O" 6 12.011 3 atom 318 85 O "3-Formylindole O=C" 8 15.999 1 atom 319 61 H "3-Formylindole HC=O" 1 1.008 1 atom 320 86 N "Benzamidine N" 7 14.007 3 atom 321 87 H "Benzamidine HN" 1 1.008 1 atom 322 88 C "Benzamidine N-C-N" 6 12.011 3 atom 323 78 C "Benzamidine C1-CN2" 6 12.011 3 atom 324 78 C "Benzamidine C2" 6 12.011 3 atom 325 78 C "Benzamidine C3" 6 12.011 3 atom 326 78 C "Benzamidine C4" 6 12.011 3 atom 327 79 H "Benzamidine H2" 1 1.008 1 atom 328 79 H "Benzamidine H3" 1 1.008 1 atom 329 79 H "Benzamidine H4" 1 1.008 1 atom 330 89 N "Pyridinium N" 7 14.007 3 atom 331 76 C "Pyridinium C2" 6 12.011 3 atom 332 76 C "Pyridinium C3" 6 12.011 3 atom 333 76 C "Pyridinium C4" 6 12.011 3 atom 334 90 H "Pyridinium HN" 1 1.008 1 atom 335 77 H "Pyridinium H2" 1 1.008 1 atom 336 77 H "Pyridinium H3" 1 1.008 1 atom 337 77 H "Pyridinium H4" 1 1.008 1 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 2.9900 0.0080 vdw 2 3.1500 0.0730 vdw 3 3.8200 0.2600 vdw 4 4.0900 0.3590 vdw 5 4.3700 0.4980 vdw 6 2.3800 0.0800 vdw 7 3.0200 0.2600 vdw 8 3.7100 0.3500 vdw 9 4.1400 0.4400 vdw 10 4.3700 0.5300 vdw 11 2.5500 0.8500 vdw 12 3.1500 1.6000 vdw 13 3.4000 0.2500 vdw 14 4.1300 0.3400 vdw 15 4.3800 0.4300 vdw 16 4.6600 0.5200 vdw 17 3.9000 0.1000 vdw 18 3.2200 0.1200 vdw 19 4.5300 0.3500 vdw 20 3.2200 0.1200 vdw 21 3.7100 0.0800 0.990 vdw 22 3.7800 0.1010 vdw 23 2.9000 0.0220 0.900 vdw 24 3.8200 0.1010 vdw 25 2.9600 0.0240 0.920 vdw 26 3.8200 0.1010 vdw 27 2.9800 0.0240 0.940 vdw 28 3.6500 0.1010 vdw 29 2.9400 0.0260 0.910 vdw 30 3.6000 0.1040 vdw 31 3.4050 0.1100 vdw 32 2.6550 0.0135 0.910 vdw 33 3.8400 0.1010 vdw 34 2.9800 0.0240 0.940 vdw 35 3.4050 0.1100 vdw 36 2.6550 0.0135 0.910 vdw 37 3.8200 0.1010 vdw 38 2.9800 0.0240 0.920 vdw 39 2.9600 0.0240 0.920 vdw 40 3.6500 0.1010 vdw 41 2.9800 0.0240 0.960 vdw 42 3.7100 0.1050 vdw 43 2.7000 0.0200 0.910 vdw 44 0.0000 0.0000 vdw 45 3.7100 0.1050 vdw 46 2.4800 0.0115 0.900 vdw 47 2.9100 0.0240 0.910 vdw 48 3.7100 0.1050 vdw 49 2.7000 0.0200 0.910 vdw 50 2.9600 0.0220 0.920 vdw 51 3.8200 0.1060 vdw 52 2.8000 0.0260 0.910 vdw 53 3.3000 0.1120 vdw 54 3.7100 0.1100 vdw 55 2.5900 0.0220 0.900 vdw 56 2.9500 0.0260 0.910 vdw 57 2.9300 0.0260 0.910 vdw 58 3.4050 0.1100 vdw 59 2.6550 0.0150 0.910 vdw 60 3.8200 0.1060 vdw 61 2.9200 0.0300 0.920 vdw 62 2.9800 0.0240 0.940 vdw 63 3.9200 0.3750 vdw 64 3.0100 0.0250 vdw 65 2.9100 0.0330 0.900 vdw 66 3.9100 0.3850 vdw 67 3.0000 0.0265 0.980 vdw 68 3.8200 0.1040 vdw 69 2.9800 0.0240 0.920 vdw 70 2.9100 0.0330 0.900 vdw 71 3.9100 0.3850 vdw 72 3.5100 0.1120 vdw 73 3.8200 0.1060 vdw 74 3.8200 0.1060 vdw 75 3.6900 0.1100 vdw 76 3.8000 0.0910 vdw 77 2.9800 0.0260 0.920 vdw 78 3.8000 0.0890 vdw 79 2.9800 0.0260 0.920 vdw 80 3.7100 0.1050 vdw 81 3.7800 0.1010 vdw 82 3.0000 0.0240 0.940 vdw 83 3.8000 0.1010 vdw 84 3.8200 0.1040 vdw 85 3.3000 0.1140 vdw 86 3.7100 0.1100 vdw 87 2.5900 0.0220 0.900 vdw 88 3.6500 0.1010 vdw 89 3.7100 0.1050 vdw 90 2.7000 0.0200 0.910 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 17 18 320.00 1.3900 bond 19 20 350.00 1.6260 bond 21 21 1613.00 1.0980 bond 22 23 341.00 1.1020 bond 24 24 323.00 1.5247 bond 24 25 341.00 1.1020 bond 24 26 323.00 1.5247 bond 24 28 323.00 1.5247 bond 26 26 323.00 1.5247 bond 26 27 341.00 1.1120 bond 28 29 341.00 1.1120 bond 31 32 529.60 0.9572 bond 33 34 341.00 1.1120 bond 33 35 410.10 1.4130 bond 34 37 341.00 1.1120 bond 34 40 341.00 1.1120 bond 35 36 548.90 0.9470 bond 35 37 410.10 1.4130 bond 35 40 410.10 1.4130 bond 35 78 431.60 1.3550 bond 37 37 323.00 1.5247 bond 37 38 341.00 1.1120 bond 37 39 341.00 1.1120 bond 37 40 323.00 1.5247 bond 37 41 341.00 1.1120 bond 37 47 341.00 1.1120 bond 37 48 381.30 1.4480 bond 37 50 341.00 1.1120 bond 37 51 345.30 1.5090 bond 37 54 374.80 1.4460 bond 37 57 341.00 1.1120 bond 37 56 341.00 1.1120 bond 37 60 345.30 1.5090 bond 37 62 341.00 1.1120 bond 37 70 341.00 1.1120 bond 37 71 220.00 1.8015 bond 37 78 453.20 1.4990 bond 37 81 453.20 1.4930 bond 38 84 341.00 1.1120 bond 42 43 461.90 1.0150 bond 42 44 461.90 0.3000 bond 43 80 467.60 1.0300 bond 44 48 461.90 0.3000 bond 44 80 461.90 0.3000 bond 45 46 461.90 1.0150 bond 48 49 461.90 1.0150 bond 51 52 314.40 1.1180 bond 51 53 661.80 1.2255 bond 51 54 482.00 1.3310 bond 51 61 314.40 1.0907 bond 51 83 345.30 1.5090 bond 51 85 705.00 1.2053 bond 53 60 705.00 1.2255 bond 54 55 487.00 1.0280 bond 58 59 514.40 0.9737 bond 58 60 431.60 1.3498 bond 60 61 314.40 1.0907 bond 60 65 341.00 1.1120 bond 60 66 215.80 1.8050 bond 60 68 323.00 1.5247 bond 63 64 278.40 1.3420 bond 66 66 188.50 2.0190 bond 66 67 278.40 1.3420 bond 68 69 341.00 1.1120 bond 71 72 570.00 1.4780 bond 73 74 420.00 1.4065 bond 74 75 1110.00 1.1530 bond 76 76 471.90 1.3820 bond 76 77 370.50 1.0790 bond 76 89 653.90 1.3550 bond 77 83 370.50 1.1010 bond 78 78 471.90 1.3887 bond 78 79 370.50 1.1000 bond 78 88 323.00 1.5250 bond 80 81 653.90 1.3450 bond 80 83 653.90 1.3550 bond 80 84 381.30 1.4480 bond 81 81 539.60 1.3520 bond 81 82 370.50 1.0810 bond 83 83 471.90 1.3887 bond 83 84 345.30 1.5090 bond 84 84 323.00 1.5247 bond 86 87 487.00 1.0280 bond 86 88 491.40 1.3250 bond 89 90 467.60 1.0300 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 18 17 18 65.00 109.47 anglef 20 19 20 40.00 180.00 4.0 angle 23 22 23 39.57 109.47 angle 24 24 25 42.44 109.80 109.31 110.70 angle 25 24 25 39.57 107.60 107.80 109.47 angle 25 24 26 42.44 109.80 109.31 110.70 angle 25 24 28 42.00 110.70 angle 24 26 26 48.20 109.50 110.20 111.00 angle 24 26 27 42.44 109.80 109.31 110.70 angle 26 26 27 42.44 109.80 109.31 110.70 angle 27 26 27 39.57 107.60 107.80 109.47 angle 24 28 24 48.20 109.50 110.20 111.00 angle 24 28 29 42.00 112.80 angle 32 31 32 34.05 108.50 angle 34 33 34 39.57 107.60 107.80 109.47 angle 34 33 35 58.99 110.00 108.90 108.70 angle 33 35 36 53.96 106.80 angle 36 35 37 53.96 106.80 angle 36 35 40 53.96 106.80 angle 36 35 78 25.90 109.00 angle 37 35 37 58.99 106.00 angle 34 37 34 39.57 107.60 107.80 109.47 angle 34 37 35 58.99 110.00 108.90 108.70 angle 34 37 37 42.44 109.80 109.31 110.70 angle 35 37 37 59.71 107.50 107.00 107.90 angle 35 37 38 58.99 110.00 108.90 108.70 angle 35 37 41 58.99 110.00 108.90 108.70 angle 37 37 37 48.20 109.50 110.20 111.00 angle 37 37 38 42.44 109.80 109.31 110.70 angle 37 37 39 42.44 109.80 109.31 110.70 angle 37 37 47 42.44 109.80 109.31 110.70 angle 37 37 48 56.11 109.47 108.00 111.00 angle 37 37 50 42.44 109.80 109.31 110.70 angle 37 37 51 57.55 110.60 110.60 110.60 angle 37 37 54 53.96 109.48 111.30 111.80 angle 37 37 57 42.44 109.80 109.31 110.70 angle 37 37 56 42.44 109.80 109.31 110.70 angle 37 37 70 42.44 109.80 109.30 110.70 angle 37 37 71 53.00 108.00 angle 37 37 78 38.85 110.60 angle 37 37 81 38.85 112.70 angle 38 37 38 39.57 107.60 107.80 109.47 angle 38 37 40 42.44 109.80 109.31 110.70 angle 38 37 48 58.99 109.30 angle 38 37 78 39.57 109.50 109.31 110.40 angle 38 37 81 39.57 109.50 angle 39 37 39 39.57 107.60 107.80 109.47 angle 39 37 48 58.99 109.30 angle 39 37 51 38.85 109.49 angle 41 37 41 39.57 107.60 107.80 109.47 angle 47 37 47 39.57 107.60 107.80 109.47 angle 47 37 48 58.99 109.30 angle 48 37 50 58.99 109.30 angle 50 37 50 39.57 107.60 107.80 109.47 angle 51 37 56 38.85 109.49 angle 54 37 57 54.67 111.00 angle 57 37 57 39.57 107.60 107.80 109.47 angle 56 37 56 39.57 107.60 107.80 109.47 angle 60 37 62 38.85 109.49 angle 62 37 62 39.57 107.60 107.80 109.47 angle 70 37 70 39.00 110.75 angle 70 37 71 35.00 108.15 angle 34 40 34 39.57 107.60 107.80 109.47 angle 34 40 35 58.99 110.00 108.90 108.70 angle 34 40 37 42.44 109.80 109.31 110.70 angle 35 40 37 59.71 107.50 107.00 107.90 angle 37 40 37 48.20 109.50 110.20 111.00 angle 43 42 43 43.52 106.40 107.10 0.00 angle 43 42 44 43.52 111.75 angle 46 45 46 43.52 109.47 angle 37 48 37 51.80 107.20 108.20 0.00 angle 37 48 44 43.16 109.00 108.10 106.80 angle 37 48 49 43.16 108.10 110.90 0.00 angle 44 48 49 43.52 110.80 111.50 111.75 angle 49 48 49 43.52 106.40 107.10 0.00 anglep 37 51 53 80.00 122.40 anglep 37 51 54 70.00 113.40 anglep 52 51 53 68.34 119.20 anglep 52 51 54 31.65 109.30 anglep 53 51 54 76.98 124.20 anglep 61 51 83 33.38 116.10 117.30 0.00 anglep 61 51 85 61.15 119.20 119.20 0.00 anglep 83 51 85 61.15 123.50 123.50 0.00 anglep 37 54 37 54.67 122.50 anglep 37 54 51 50.00 122.00 anglep 37 54 55 32.01 117.00 anglep 51 54 55 50.00 121.00 anglep 55 54 55 22.30 122.00 angle 59 58 60 49.64 108.70 anglep 37 60 53 61.15 123.50 123.50 0.00 anglep 37 60 58 111.51 110.30 anglep 37 60 61 33.38 116.10 117.30 0.00 anglep 53 60 58 122.30 121.50 122.50 0.00 anglep 53 60 61 61.15 119.20 119.20 0.00 anglep 58 60 61 39.57 107.00 anglep 61 60 61 46.76 115.50 anglep 65 60 65 39.57 107.60 107.80 109.47 anglep 65 60 66 53.24 110.80 110.80 108.00 anglep 65 60 68 42.44 109.80 109.31 110.70 anglep 66 60 68 53.24 108.00 109.50 110.10 angle 64 63 64 52.52 92.90 angle 60 66 60 60.43 95.90 angle 60 66 66 71.94 101.80 angle 60 66 67 46.76 96.00 angle 60 68 69 42.44 109.80 109.31 110.70 angle 69 68 69 39.57 107.60 107.80 109.47 angle 37 71 72 60.00 104.60 angle 72 71 72 70.00 113.50 anglep 74 73 74 65.00 120.00 angle 73 74 75 42.00 180.00 anglep 76 76 76 63.31 120.00 anglep 76 76 77 35.25 120.00 120.50 0.00 anglep 76 76 89 69.78 121.00 anglep 77 76 89 38.13 119.00 anglep 35 78 78 43.16 120.00 anglep 37 78 78 33.81 122.30 anglep 78 78 78 54.67 121.70 anglep 78 78 79 35.25 120.00 120.50 0.00 anglep 78 78 88 54.67 121.70 angle 43 80 43 43.52 106.40 107.10 0.00 angle 43 80 44 43.52 110.80 111.50 111.70 angle 43 80 81 35.25 125.50 angle 43 80 83 35.25 125.50 angle 43 80 84 43.16 108.10 110.90 0.00 angle 44 80 84 43.16 109.00 108.10 106.80 angle 81 80 81 86.33 105.10 107.10 0.00 angle 83 80 83 86.33 109.00 angle 37 81 80 35.97 122.00 angle 37 81 81 35.97 131.00 angle 80 81 80 28.78 112.10 angle 80 81 81 47.48 107.00 angle 80 81 82 38.13 122.50 angle 81 81 82 35.25 128.00 anglep 51 83 83 54.67 121.70 anglep 77 83 80 38.13 122.50 anglep 77 83 83 35.25 128.00 anglep 80 83 83 47.48 109.00 anglep 83 83 83 63.31 120.00 anglep 83 83 84 61.87 127.00 angle 38 84 38 39.57 107.60 107.80 109.47 angle 38 84 80 58.99 109.30 angle 38 84 83 61.15 109.80 109.31 110.70 angle 38 84 84 42.44 109.80 109.31 110.70 angle 80 84 84 56.11 109.47 108.00 111.00 angle 83 84 84 48.20 109.50 110.20 111.00 anglep 87 86 87 29.50 123.00 anglep 87 86 88 41.70 120.50 anglep 78 88 86 28.80 120.00 anglep 86 88 86 28.80 120.00 anglep 76 89 76 86.33 112.60 anglep 76 89 90 35.25 123.70 ############################### ## ## ## Stretch-Bend Parameters ## ## ## ############################### strbnd 24 24 25 11.50 11.50 strbnd 25 24 26 11.50 11.50 strbnd 25 24 28 11.50 11.50 strbnd 24 26 26 18.70 18.70 strbnd 24 26 27 11.50 11.50 strbnd 26 26 27 11.50 11.50 strbnd 33 35 36 12.95 12.95 strbnd 36 35 37 12.95 12.95 strbnd 36 35 40 12.95 12.95 strbnd 36 35 78 12.95 12.95 strbnd 37 35 37 14.40 14.40 strbnd 34 37 35 11.50 11.50 strbnd 34 37 37 11.50 11.50 strbnd 35 37 37 18.70 18.70 strbnd 35 37 38 11.50 11.50 strbnd 35 37 41 11.50 11.50 strbnd 37 37 37 18.70 18.70 strbnd 37 37 38 11.50 11.50 strbnd 37 37 39 11.50 11.50 strbnd 37 37 47 11.50 11.50 strbnd 37 37 48 18.70 18.70 strbnd 37 37 50 11.50 11.50 strbnd 37 37 51 18.70 18.70 strbnd 37 37 54 18.70 18.70 strbnd 37 37 57 11.50 11.50 strbnd 37 37 56 11.50 11.50 strbnd 37 37 70 11.50 11.50 strbnd 37 37 71 18.70 18.70 strbnd 37 37 78 18.70 18.70 strbnd 37 37 81 18.70 18.70 strbnd 38 37 40 11.50 11.50 strbnd 38 37 48 11.50 11.50 strbnd 38 37 78 11.50 11.50 strbnd 38 37 81 11.50 11.50 strbnd 39 37 48 11.50 11.50 strbnd 39 37 51 11.50 11.50 strbnd 47 37 48 11.50 11.50 strbnd 48 37 50 11.50 11.50 strbnd 51 37 56 11.50 11.50 strbnd 54 37 57 11.50 11.50 strbnd 60 37 62 11.50 11.50 strbnd 70 37 71 11.50 11.50 strbnd 34 40 35 11.50 11.50 strbnd 34 40 37 11.50 11.50 strbnd 35 40 37 18.70 18.70 strbnd 37 40 37 18.70 18.70 strbnd 37 48 37 7.20 7.20 strbnd 37 48 44 4.30 4.30 strbnd 37 48 49 4.30 4.30 strbnd 37 51 53 18.70 18.70 strbnd 37 51 54 18.70 18.70 strbnd 52 51 53 11.50 11.50 strbnd 52 51 54 11.50 11.50 strbnd 53 51 54 18.70 18.70 strbnd 61 51 83 11.50 11.50 strbnd 61 51 85 11.50 11.50 strbnd 83 51 85 18.70 18.70 strbnd 37 54 37 7.20 7.20 strbnd 37 54 51 7.20 7.20 strbnd 37 54 55 4.30 4.30 strbnd 51 54 55 4.30 4.30 strbnd 59 58 60 12.95 12.95 strbnd 37 60 53 18.70 18.70 strbnd 37 60 58 18.70 18.70 strbnd 37 60 61 11.50 11.50 strbnd 53 60 58 18.70 18.70 strbnd 53 60 61 11.50 11.50 strbnd 58 60 61 11.50 11.50 strbnd 65 60 66 11.50 11.50 strbnd 65 60 68 11.50 11.50 strbnd 66 60 68 18.70 18.70 strbnd 60 66 60 -5.75 -5.75 strbnd 60 66 66 -5.75 -5.75 strbnd 60 66 67 1.45 1.45 strbnd 60 68 69 11.50 11.50 strbnd 74 73 74 18.70 18.70 strbnd 73 74 75 18.70 18.70 strbnd 76 76 76 18.70 18.70 strbnd 76 76 77 11.50 11.50 strbnd 76 76 89 18.70 18.70 strbnd 77 76 89 11.50 11.50 strbnd 35 78 78 18.70 18.70 strbnd 37 78 78 18.70 18.70 strbnd 78 78 78 18.70 18.70 strbnd 78 78 79 11.50 11.50 strbnd 78 78 88 18.70 18.70 strbnd 43 80 81 4.30 4.30 strbnd 43 80 83 4.30 4.30 strbnd 43 80 84 4.30 4.30 strbnd 44 80 84 4.30 4.30 strbnd 81 80 81 14.40 14.40 strbnd 83 80 83 14.40 14.40 strbnd 37 81 80 18.70 18.70 strbnd 37 81 81 18.70 18.70 strbnd 80 81 80 18.70 18.70 strbnd 80 81 81 18.70 18.70 strbnd 80 81 82 11.50 11.50 strbnd 81 81 82 11.50 11.50 strbnd 51 83 83 18.70 18.70 strbnd 77 83 80 11.50 11.50 strbnd 77 83 83 11.50 11.50 strbnd 80 83 83 18.70 18.70 strbnd 83 83 83 18.70 18.70 strbnd 83 83 84 18.70 18.70 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 32 31 32 38.25 1.5537 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 37 51 0 0 42.40 opbend 52 51 0 0 140.30 opbend 53 51 0 0 46.80 opbend 54 51 0 0 107.90 opbend 61 51 0 0 140.30 opbend 83 51 0 0 42.40 opbend 85 51 0 0 46.80 opbend 37 54 0 0 12.90 opbend 51 54 0 0 12.90 opbend 55 54 0 0 5.80 opbend 37 60 0 0 42.40 opbend 53 60 0 0 46.80 opbend 58 60 0 0 107.90 opbend 61 60 0 0 140.30 opbend 74 73 0 0 14.40 opbend 76 76 0 0 14.40 opbend 77 76 0 0 15.10 opbend 89 76 0 0 18.00 opbend 35 78 0 0 14.40 opbend 37 78 0 0 14.40 opbend 78 78 0 0 14.40 opbend 79 78 0 0 15.10 opbend 88 78 0 0 7.20 opbend 51 83 0 0 14.40 opbend 77 83 0 0 7.90 opbend 80 83 0 0 14.40 opbend 83 83 0 0 14.40 opbend 84 83 0 0 14.40 opbend 87 86 0 0 12.90 opbend 88 86 0 0 3.60 opbend 78 88 0 0 1.40 opbend 86 88 0 0 1.40 opbend 76 89 0 0 10.80 opbend 90 89 0 0 10.80 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 25 24 24 25 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 25 24 26 26 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 25 24 26 27 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 25 24 28 24 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 25 24 28 26 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 25 24 28 28 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 25 24 28 29 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 24 26 26 24 0.137 0.0 1 -0.227 180.0 2 -0.199 0.0 3 torsion 24 26 26 27 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 27 26 26 27 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 27 26 28 24 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 27 26 28 26 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 27 26 28 28 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 27 26 28 29 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 34 33 35 36 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 36 35 37 34 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 36 35 37 37 0.400 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 36 35 37 37 0.400 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 36 35 37 38 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 37 35 37 41 0.000 0.0 1 0.000 180.0 2 0.680 0.0 3 torsion 36 35 40 34 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 36 35 40 37 0.400 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 36 35 78 78 0.000 0.0 1 2.300 180.0 2 0.000 0.0 3 torsion 34 37 37 37 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 34 37 37 38 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 34 37 37 39 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 35 37 37 37 0.200 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 35 37 37 38 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 35 37 37 39 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 37 37 37 37 0.185 0.0 1 0.170 180.0 2 0.520 0.0 3 torsion 37 37 37 38 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 37 37 37 47 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 37 37 37 48 -0.302 0.0 1 0.696 180.0 2 0.499 0.0 3 torsion 37 37 37 48 -0.302 0.0 1 0.696 180.0 2 0.499 0.0 3 torsion 37 37 37 50 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 37 37 37 70 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 37 37 37 71 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 38 37 37 38 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 38 37 37 39 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 38 37 37 39 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 38 37 37 47 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 38 37 37 48 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 38 37 37 51 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 38 37 37 54 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 38 37 37 56 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 38 37 37 57 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 38 37 37 78 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 38 37 37 81 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 39 37 37 47 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 39 37 37 48 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 48 37 37 50 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 50 37 37 50 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 56 37 37 56 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 57 37 37 57 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 70 37 37 70 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 70 37 37 71 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 38 37 40 34 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 38 37 40 35 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 38 37 40 37 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 37 37 48 37 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 37 37 48 37 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 37 37 48 49 0.073 0.0 1 -0.422 180.0 2 0.327 0.0 3 torsion 38 37 48 49 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3 torsion 39 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563 0.0 3 torsion 47 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563 0.0 3 torsion 47 37 48 49 0.000 0.0 1 -0.014 180.0 2 0.295 0.0 3 torsion 50 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563 0.0 3 torsion 50 37 48 49 0.121 0.0 1 -0.648 180.0 2 0.199 0.0 3 torsion 37 37 51 53 0.552 0.0 1 0.870 180.0 2 0.217 0.0 3 torsion 37 37 51 54 -0.552 0.0 1 0.870 180.0 2 -0.217 0.0 3 torsion 39 37 51 53 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3 torsion 39 37 51 54 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 56 37 51 53 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3 torsion 56 37 51 54 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 37 37 54 51 0.660 0.0 1 -0.456 180.0 2 0.254 0.0 3 torsion 37 37 54 55 -0.660 0.0 1 -0.420 180.0 2 -0.254 0.0 3 torsion 57 37 54 37 0.000 0.0 1 0.000 180.0 2 0.460 0.0 3 torsion 57 37 54 51 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 57 37 54 55 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 62 37 60 53 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 62 37 60 53 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 62 37 60 58 0.250 0.0 1 0.850 180.0 2 0.000 0.0 3 torsion 62 37 60 61 0.115 0.0 1 0.027 180.0 2 0.285 0.0 3 torsion 37 37 71 72 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 70 37 71 72 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 37 37 78 78 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 38 37 78 78 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 38 37 78 78 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 37 37 81 80 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 37 37 81 81 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 38 37 81 80 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 38 37 81 81 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 37 51 54 37 -1.000 0.0 1 2.000 180.0 2 2.050 0.0 3 torsion 37 51 54 55 0.000 0.0 1 1.200 180.0 2 0.800 0.0 3 torsion 52 51 54 37 0.000 0.0 1 2.250 180.0 2 0.000 0.0 3 torsion 52 51 54 55 0.000 0.0 1 0.500 180.0 2 0.350 0.0 3 torsion 53 51 54 37 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 53 51 54 55 0.000 0.0 1 1.500 180.0 2 -0.550 0.0 3 torsion 61 51 83 83 -0.300 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 85 51 83 83 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 59 58 60 37 0.000 0.0 1 5.390 180.0 2 1.230 0.0 3 torsion 59 58 60 53 -1.200 0.0 1 5.390 180.0 2 0.400 0.0 3 torsion 59 58 60 61 -0.300 0.0 1 5.390 180.0 2 0.000 0.0 3 torsion 65 60 66 60 0.000 0.0 1 0.000 180.0 2 0.660 0.0 3 torsion 65 60 66 66 0.300 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 65 60 66 67 0.000 0.0 1 0.000 180.0 2 0.343 0.0 3 torsion 68 60 66 60 -0.440 0.0 1 -0.260 180.0 2 0.600 0.0 3 torsion 68 60 66 67 -1.242 0.0 1 0.691 180.0 2 0.568 0.0 3 torsion 65 60 68 69 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 66 60 68 69 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3 torsion 60 66 66 60 -0.940 0.0 1 -6.900 180.0 2 0.300 0.0 3 torsion 74 73 74 75 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 76 76 76 76 -0.670 0.0 1 4.004 180.0 2 0.000 0.0 3 torsion 76 76 76 77 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290 0.04799 0.15354 0.00000 0.12274 0.39808 0.00000 -0.40924 0.27737 0.00000 0.01116 multipole 290 289 291 -0.09861 -0.12330 0.00000 -0.02034 -0.05105 0.00000 -0.02710 0.04040 0.00000 0.07815 multipole 291 283 290 0.27603 -0.03708 0.00000 0.10586 -0.40205 0.00000 -0.75526 -0.21214 0.00000 1.15731 multipole 292 286 287 -0.00524 0.24654 0.00000 -0.13229 0.14792 0.00000 -0.04375 -0.13945 0.00000 -0.10417 multipole 293 285 283 0.01133 -0.01101 0.00000 -0.20742 0.02681 0.00000 0.01883 -0.01044 0.00000 -0.04564 multipole 294 287 288 -0.01588 0.00406 0.00000 -0.20022 0.03446 0.00000 -0.00468 0.00261 0.00000 -0.02978 multipole 295 288 287 -0.00347 0.00344 0.00000 -0.18481 0.02834 0.00000 0.00877 0.00321 0.00000 -0.03711 multipole 296 289 288 -0.00474 -0.00036 0.00000 -0.18495 0.02870 0.00000 0.00866 -0.00087 0.00000 -0.03736 multipole 297 290 289 -0.00318 0.00974 0.00000 -0.18655 0.02342 0.00000 0.01336 0.00229 0.00000 -0.03678 multipole 298 300 286 -0.17670 -0.03221 0.00000 0.13464 -0.23859 0.00000 -0.22495 0.14777 0.00000 0.46354 multipole 299 298 286 0.06763 0.01091 0.00000 -0.05795 -0.00546 0.00000 -0.01685 0.00682 0.00000 0.02231 multipole 300 298 301 -0.17176 0.01465 0.00000 0.14482 -0.22206 0.00000 -0.17168 0.06871 0.00000 0.39374 multipole 301 300 298 0.05961 0.01793 0.00000 -0.09695 0.00132 0.00000 -0.02366 0.00756 0.00000 0.02234 multipole 302 304 310 -0.34013 0.48521 0.00000 0.42107 0.38065 0.00000 -0.90200 0.57132 0.00000 0.52135 multipole 303 302 304 0.36903 0.00295 0.00000 -0.04986 -0.00811 0.00000 -0.00143 0.00173 0.00000 0.00954 multipole 304 302 305 0.05501 0.05932 0.00000 0.35325 -0.29521 0.00000 -0.38209 -0.06382 0.00000 0.67730 multipole 305 304 311 -0.17824 0.13669 0.00000 -0.00640 -0.26881 0.00000 -0.11674 0.25457 0.00000 0.38555 multipole 306 307 311 -0.15513 -0.10798 0.00000 0.03778 -0.31271 0.00000 0.18975 0.01944 0.00000 0.12296 multipole 307 306 308 -0.04396 0.11398 0.00000 0.07385 0.07401 0.00000 -0.22656 -0.06641 0.00000 0.15255 multipole 308 307 309 -0.07791 0.02176 0.00000 0.02355 -0.03649 0.00000 -0.07312 -0.22343 0.00000 0.10961 multipole 309 308 310 -0.13725 -0.03060 0.00000 -0.00278 -0.04499 0.00000 -0.01141 -0.17084 0.00000 0.05640 multipole 310 302 309 0.29737 -0.00949 0.00000 -0.31549 -0.94644 0.00000 -1.04582 0.44720 0.00000 1.99226 multipole 311 305 306 -0.05438 0.13187 0.00000 -0.03232 0.30602 0.00000 -0.00200 0.05118 0.00000 -0.30402 multipole 312 304 302 0.08202 0.00030 0.00000 -0.17548 0.03614 0.00000 0.03931 0.00226 0.00000 -0.07545 multipole 313 306 311 0.07271 0.00365 0.00000 -0.17332 0.04281 0.00000 0.03393 0.00107 0.00000 -0.07674 multipole 314 307 308 0.04407 -0.00064 0.00000 -0.16646 0.04222 0.00000 0.03302 -0.00015 0.00000 -0.07524 multipole 315 308 309 0.04260 -0.00047 0.00000 -0.16643 0.04227 0.00000 0.03310 -0.00014 0.00000 -0.07537 multipole 316 309 310 0.04544 -0.00629 0.00000 -0.16669 0.03235 0.00000 0.03842 -0.00279 0.00000 -0.07077 multipole 317 318 305 0.68296 0.09638 0.00038 0.34533 -0.33906 -0.00116 -0.23145 0.17792 0.00032 0.57051 multipole 318 317 305 -0.64204 -0.13596 0.00000 -0.03726 -0.71286 0.00000 0.41482 -0.24172 0.00000 0.29804 multipole 319 317 318 -0.06217 0.00976 0.00000 -0.15720 0.04404 0.00000 0.03288 0.00320 0.00000 -0.07692 multipole 320 322 321 -0.20566 0.00836 0.00000 0.11713 0.44050 0.00000 -1.36729 -0.03427 0.00000 0.92679 multipole 321 320 322 0.25307 0.02830 0.00000 0.06289 -0.01360 0.00000 -0.12859 0.00625 0.00000 0.14219 multipole 322 -320 -320 0.15996 0.00000 0.00000 0.02424 0.39018 0.00000 -0.79214 0.00000 0.00000 0.40196 multipole 323 322 324 -0.08387 0.00000 0.00000 -0.01676 0.47376 0.00000 -1.29130 0.00000 0.00000 0.81754 multipole 324 -325 -323 -0.09524 0.03212 0.00000 0.20067 0.67177 0.00000 -1.18961 0.03229 0.00000 0.51784 multipole 325 -324 -326 -0.07039 0.00000 0.00000 0.16226 0.51509 0.00000 -1.05821 0.00000 0.00000 0.54312 multipole 326 -325 -325 -0.06499 0.00000 0.00000 0.15549 0.50678 0.00000 -1.03720 0.00000 0.00000 0.53042 multipole 327 324 325 0.14638 -0.01944 0.00000 0.13578 0.02066 0.00000 -0.13729 0.01944 0.00000 0.11663 multipole 328 325 324 0.14253 0.00000 0.00000 0.13208 -0.01770 0.00000 -0.12726 0.00000 0.00000 0.14496 multipole 329 326 325 0.14138 0.00000 0.00000 0.13189 -0.01988 0.00000 -0.12630 0.00000 0.00000 0.14618 multipole 330 -331 -331 -0.05502 0.00000 0.00000 0.06242 0.47168 0.00000 -1.01871 0.00000 0.00000 0.54703 multipole 331 330 332 0.05590 0.08253 0.00000 0.13200 0.46183 0.00000 -0.87034 0.01814 0.00000 0.40851 multipole 332 331 333 -0.01443 0.07830 0.00000 0.05860 0.48262 0.00000 -0.93236 0.02953 0.00000 0.44974 multipole 333 -332 -332 0.00018 0.00000 0.00000 0.08868 0.41966 0.00000 -0.89464 0.00000 0.00000 0.47498 multipole 334 330 331 0.25368 0.00000 0.00000 0.04333 -0.02775 0.00000 -0.11523 0.00000 0.00000 0.14298 multipole 335 331 330 0.14841 -0.00208 0.00000 0.08930 -0.03100 0.00000 -0.13300 0.00598 0.00000 0.16400 multipole 336 332 331 0.14173 -0.00147 0.00000 0.09438 -0.03561 0.00000 -0.13066 0.00307 0.00000 0.16627 multipole 337 333 332 0.13794 0.00000 0.00000 0.09607 -0.03544 0.00000 -0.12801 0.00000 0.00000 0.16345 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## polarize 1 0.2050 0.3900 polarize 2 0.3950 0.3900 polarize 3 1.6400 0.3900 polarize 4 2.4800 0.3900 polarize 5 4.0400 0.3900 polarize 6 0.0280 0.3900 polarize 7 0.1200 0.3900 polarize 8 0.7800 0.3900 polarize 9 1.3500 0.3900 polarize 10 2.2600 0.3900 polarize 11 0.0800 0.0950 polarize 12 0.5500 0.1100 polarize 13 1.3500 0.3900 polarize 14 4.0000 0.3900 polarize 15 5.6500 0.3900 polarize 16 7.2500 0.3900 polarize 17 1.6000 0.3900 18 polarize 18 0.6000 0.3900 17 polarize 19 1.8280 0.3900 20 polarize 20 0.6000 0.3900 19 polarize 21 1.0730 0.3900 21 polarize 22 1.3340 0.3900 23 polarize 23 0.4960 0.3900 22 polarize 24 1.3340 0.3900 25 polarize 25 0.4960 0.3900 24 polarize 26 1.3340 0.3900 27 polarize 27 0.4960 0.3900 26 polarize 28 1.3340 0.3900 29 polarize 29 0.4960 0.3900 28 polarize 30 1.3340 0.3900 31 polarize 31 0.4960 0.3900 30 polarize 32 1.3340 0.3900 polarize 33 0.8370 0.3900 34 polarize 34 0.4960 0.3900 33 polarize 35 1.3340 0.3900 36 polarize 36 0.4960 0.3900 35 polarize 37 0.8370 0.3900 38 polarize 38 0.4960 0.3900 37 polarize 39 1.3340 0.3900 40 polarize 40 0.4960 0.3900 39 polarize 41 1.3340 0.3900 42 polarize 42 0.4960 0.3900 41 polarize 43 0.8340 0.3900 44 polarize 44 0.4960 0.3900 43 polarize 45 1.3340 0.3900 46 polarize 46 0.4960 0.3900 45 polarize 47 1.3340 0.3900 48 polarize 48 0.4960 0.3900 47 polarize 49 1.3340 0.3900 50 polarize 50 0.4960 0.3900 49 polarize 51 1.3340 0.3900 52 polarize 52 0.4960 0.3900 51 polarize 53 0.8340 0.3900 54 polarize 54 0.4960 0.3900 53 polarize 55 0.8370 0.3900 polarize 56 1.3340 0.3900 57 polarize 57 0.4960 0.3900 56 polarize 58 1.0730 0.3900 59 polarize 59 0.4960 0.3900 58 polarize 61 1.0730 0.3900 62 polarize 62 0.4960 0.3900 61 polarize 63 1.3340 0.3900 64 polarize 64 0.4960 0.3900 63 polarize 65 1.0730 0.3900 66 polarize 66 0.4960 0.3900 65 polarize 67 1.3340 0.3900 68 polarize 68 0.4960 0.3900 67 polarize 69 1.3340 0.3900 70 polarize 70 0.4960 0.3900 69 polarize 71 1.0730 0.3900 72 polarize 72 0.4960 0.3900 71 polarize 73 1.3340 0.3900 74 polarize 74 0.4960 0.3900 73 polarize 75 1.3340 0.3900 76 polarize 76 0.4960 0.3900 75 polarize 77 1.3340 0.3900 78 polarize 78 0.4960 0.3900 77 polarize 79 1.0730 0.3900 80 polarize 80 0.4960 0.3900 79 polarize 81 1.3340 0.3900 82 polarize 82 0.4960 0.3900 81 polarize 83 1.0730 0.3900 polarize 84 1.3340 0.3900 85 polarize 85 0.4960 0.3900 84 polarize 86 1.3340 0.3900 87 polarize 87 0.4960 0.3900 86 polarize 88 1.0730 0.3900 89 polarize 89 0.4960 0.3900 88 polarize 90 1.6500 0.3900 polarize 92 1.6500 0.3900 polarize 94 0.8090 0.3900 polarize 95 2.0000 0.3900 polarize 97 1.3340 0.3900 98 99 100 polarize 98 0.4960 0.3900 97 polarize 99 0.8370 0.3900 97 polarize 100 1.0730 0.3900 97 101 polarize 101 0.4960 0.3900 100 polarize 102 1.3340 0.3900 103 104 polarize 103 0.8370 0.3900 102 polarize 104 1.0730 0.3900 102 105 polarize 105 0.4960 0.3900 104 polarize 106 1.3340 0.3900 107 polarize 107 0.4960 0.3900 106 polarize 108 1.3340 0.3900 109 polarize 109 0.4960 0.3900 108 polarize 110 1.3340 0.3900 111 polarize 111 0.4960 0.3900 110 polarize 112 1.3340 0.3900 113 114 115 polarize 113 0.4960 0.3900 112 polarize 114 0.8370 0.3900 112 polarize 115 1.0730 0.3900 112 116 polarize 116 0.4960 0.3900 115 polarize 117 1.3340 0.3900 118 polarize 118 0.4960 0.3900 117 119 polarize 119 1.3340 0.3900 118 polarize 120 1.3340 0.3900 121 polarize 121 0.4960 0.3900 120 polarize 122 1.3340 0.3900 123 124 polarize 123 0.8370 0.3900 122 polarize 124 1.0730 0.3900 122 125 polarize 125 0.4960 0.3900 124 polarize 126 1.3340 0.3900 127 polarize 127 0.4960 0.3900 126 polarize 128 1.3340 0.3900 129 polarize 129 0.4960 0.3900 128 polarize 130 1.3340 0.3900 131 132 133 polarize 131 0.4960 0.3900 130 polarize 132 0.8370 0.3900 130 polarize 133 1.0730 0.3900 130 polarize 134 1.3340 0.3900 135 polarize 135 0.4960 0.3900 134 polarize 136 1.3340 0.3900 137 138 polarize 137 0.8370 0.3900 136 polarize 138 1.0730 0.3900 136 polarize 139 1.3340 0.3900 140 polarize 140 0.4960 0.3900 139 polarize 141 1.3340 0.3900 142 polarize 142 0.4960 0.3900 141 polarize 143 0.8370 0.3900 144 145 polarize 144 0.4960 0.3900 143 polarize 145 1.3340 0.3900 143 146 147 polarize 146 0.8370 0.3900 145 polarize 147 0.4960 0.3900 145 polarize 148 0.8370 0.3900 149 150 polarize 149 0.4960 0.3900 148 polarize 150 1.3340 0.3900 148 151 polarize 151 0.4960 0.3900 150 polarize 152 1.3340 0.3900 153 polarize 153 0.4960 0.3900 152 polarize 154 1.3340 0.3900 155 156 polarize 155 0.8370 0.3900 154 polarize 156 0.4960 0.3900 154 polarize 157 1.3340 0.3900 158 161 polarize 158 0.8370 0.3900 157 polarize 159 1.3340 0.3900 160 polarize 160 0.4960 0.3900 159 polarize 161 0.4960 0.3900 157 polarize 162 3.3000 0.3900 163 polarize 163 0.4960 0.3900 162 polarize 164 1.3340 0.3900 165 polarize 165 0.4960 0.3900 164 polarize 166 3.3000 0.3900 167 polarize 167 0.4960 0.3900 166 polarize 168 3.3000 0.3900 polarize 169 1.3340 0.3900 170 polarize 170 0.4960 0.3900 169 polarize 171 3.3000 0.3900 171 polarize 172 1.3340 0.3900 173 polarize 173 0.4960 0.3900 172 polarize 174 1.3340 0.3900 175 polarize 175 0.4960 0.3900 174 polarize 176 1.3340 0.3900 177 polarize 177 0.4960 0.3900 176 polarize 178 3.3000 0.3900 179 polarize 179 0.4960 0.3900 178 polarize 180 1.3340 0.3900 181 polarize 181 0.4960 0.3900 180 polarize 182 1.3340 0.3900 183 polarize 183 0.4960 0.3900 182 polarize 184 3.3000 0.3900 polarize 185 1.3340 0.3900 186 polarize 186 0.4960 0.3900 185 polarize 187 1.3340 0.3900 190 polarize 188 0.4960 0.3900 189 polarize 189 3.3000 0.3900 188 polarize 190 0.8370 0.3900 187 polarize 191 1.3340 0.3900 192 polarize 192 0.4960 0.3900 191 polarize 193 1.3340 0.3900 194 polarize 194 0.4960 0.3900 193 polarize 195 3.3000 0.3900 196 polarize 196 0.8370 0.3900 195 polarize 197 1.3340 0.3900 198 polarize 198 0.4960 0.3900 197 polarize 199 1.3340 0.3900 200 polarize 200 0.4960 0.3900 199 polarize 201 1.3340 0.3900 202 polarize 202 1.3340 0.3900 201 203 polarize 203 1.0730 0.3900 202 polarize 204 1.7500 0.3900 204 205 polarize 205 0.6960 0.3900 204 polarize 206 1.7500 0.3900 207 polarize 207 1.7500 0.3900 206 208 210 polarize 208 1.7500 0.3900 207 209 211 polarize 209 1.7500 0.3900 208 212 polarize 210 0.6960 0.3900 207 polarize 211 0.6960 0.3900 208 polarize 212 0.6960 0.3900 209 polarize 213 1.3340 0.3900 214 polarize 214 0.4960 0.3900 213 polarize 215 1.3340 0.3900 216 polarize 216 0.4960 0.3900 215 polarize 217 1.7500 0.3900 218 polarize 218 1.7500 0.3900 217 219 221 polarize 219 1.7500 0.3900 218 220 222 polarize 220 1.7500 0.3900 219 223 polarize 221 0.6960 0.3900 218 polarize 222 0.6960 0.3900 219 polarize 223 0.6960 0.3900 220 polarize 224 0.8370 0.3900 225 polarize 225 0.4960 0.3900 224 polarize 226 1.7500 0.3900 227 polarize 227 1.7500 0.3900 226 228 230 polarize 228 1.7500 0.3900 227 229 231 polarize 229 1.7500 0.3900 228 232 polarize 230 0.6960 0.3900 227 polarize 231 0.6960 0.3900 228 polarize 232 0.6960 0.3900 229 polarize 233 1.3340 0.3900 234 polarize 234 0.4960 0.3900 233 polarize 235 1.7500 0.3900 236 polarize 236 1.7500 0.3900 235 237 239 polarize 237 1.7500 0.3900 236 238 240 polarize 238 1.7500 0.3900 237 polarize 239 0.6960 0.3900 236 polarize 240 0.6960 0.3900 237 polarize 241 1.3340 0.3900 242 polarize 242 0.4960 0.3900 241 polarize 243 0.8730 0.3900 244 polarize 244 0.4960 0.3900 243 polarize 245 1.0730 0.3900 246 247 252 polarize 246 0.4960 0.3900 245 polarize 247 1.3340 0.3900 245 248 249 polarize 248 0.4960 0.3900 247 polarize 249 1.0730 0.3900 247 250 polarize 250 1.3340 0.3900 249 251 252 polarize 251 0.4960 0.3900 250 polarize 252 1.3340 0.3900 245 250 253 polarize 253 0.4960 0.3900 252 polarize 254 1.3770 0.3900 255 polarize 255 0.4960 0.3900 254 polarize 256 1.3370 0.3900 257 polarize 257 0.4960 0.3900 256 polarize 258 1.0730 0.3900 259 260 266 polarize 259 0.4960 0.3900 258 polarize 260 1.3340 0.3900 258 261 262 polarize 261 0.4960 0.3900 260 polarize 262 1.0730 0.3900 260 263 264 polarize 263 0.4960 0.3900 262 polarize 264 1.3340 0.3900 262 265 266 polarize 265 0.4960 0.3900 264 polarize 266 1.3340 0.3900 258 264 polarize 267 1.0730 0.3900 268 269 272 polarize 268 0.4960 0.3900 267 polarize 269 1.3340 0.3900 267 270 277 polarize 270 1.3340 0.3900 269 271 278 polarize 271 1.3340 0.3900 270 272 273 polarize 272 1.3340 0.3900 267 271 276 polarize 273 1.3340 0.3900 271 274 279 polarize 274 1.3340 0.3900 273 275 280 polarize 275 1.3340 0.3900 274 276 281 polarize 276 1.3340 0.3900 272 275 282 polarize 277 0.4960 0.3900 269 polarize 278 0.4960 0.3900 270 polarize 279 0.4960 0.3900 273 polarize 280 0.4960 0.3900 274 polarize 281 0.4960 0.3900 275 polarize 282 0.4960 0.3900 276 polarize 283 1.0730 0.3900 284 285 291 polarize 284 0.4960 0.3900 283 polarize 285 1.3340 0.3900 283 286 293 polarize 286 1.3340 0.3900 285 292 polarize 287 1.3340 0.3900 288 292 294 polarize 288 1.3340 0.3900 287 289 295 polarize 289 1.3340 0.3900 288 290 296 polarize 290 1.3340 0.3900 289 291 297 polarize 291 1.3340 0.3900 283 290 292 polarize 292 1.3340 0.3900 286 287 291 polarize 293 0.4960 0.3900 285 polarize 294 0.4960 0.3900 287 polarize 295 0.4960 0.3900 288 polarize 296 0.4960 0.3900 289 polarize 297 0.4960 0.3900 290 polarize 298 1.3340 0.3900 299 polarize 299 0.4960 0.3900 298 polarize 300 1.3340 0.3900 301 polarize 301 0.4960 0.3900 300 polarize 302 1.0730 0.3900 303 304 310 polarize 303 0.4960 0.3900 302 polarize 304 1.3340 0.3900 302 305 312 polarize 305 1.3340 0.3900 304 311 317 polarize 306 1.3340 0.3900 307 311 313 polarize 307 1.3340 0.3900 306 308 314 polarize 308 1.3340 0.3900 307 309 315 polarize 309 1.3340 0.3900 308 310 316 polarize 310 1.3340 0.3900 302 309 311 polarize 311 1.3340 0.3900 305 306 310 polarize 312 0.4960 0.3900 304 polarize 313 0.4960 0.3900 306 polarize 314 0.4960 0.3900 307 polarize 315 0.4960 0.3900 308 polarize 316 0.4960 0.3900 309 polarize 317 1.3340 0.3900 305 318 319 polarize 318 0.8370 0.3900 317 polarize 319 0.4960 0.3900 317 polarize 320 1.0730 0.3900 321 322 polarize 321 0.4960 0.3900 320 polarize 322 0.4960 0.3900 320 323 polarize 323 1.7500 0.3900 322 324 polarize 324 1.7500 0.3900 323 325 327 polarize 325 1.7500 0.3900 324 326 328 polarize 326 1.7500 0.3900 325 329 polarize 327 0.6960 0.3900 324 polarize 328 0.6960 0.3900 325 polarize 329 0.6960 0.3900 326 polarize 330 1.0730 0.3900 331 334 polarize 331 1.7500 0.3900 330 332 335 polarize 332 1.7500 0.3900 331 333 336 polarize 333 1.7500 0.3900 332 337 polarize 334 0.4960 0.3900 330 polarize 335 0.6960 0.3900 331 polarize 336 0.6960 0.3900 332 polarize 337 0.6960 0.3900 333