----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1A project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 12 iqopt = 1 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00000000 %RESP-I-MULT_MOL, multiple-molecule run of 12 molecules Reading input for molecule 1 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1 8 0 2 1 0 3 8 0 4 1 0 5 6 0 6 1 0 7 6 0 8 1 0 9 1 0 10 6 0 11 1 0 12 6 0 13 1 0 14 6 0 15 1 0 16 1 0 17 8 0 18 8 0 19 6 0 20 7 0 21 1 0 22 6 0 23 8 0 24 7 0 25 6 0 26 1 0 27 6 0 28 6 0 29 1 0 30 1 0 31 1 0 Reading input for molecule 2 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 32 8 0 33 1 0 34 8 0 35 1 0 36 6 0 37 1 0 38 6 0 39 1 0 40 1 0 41 6 0 42 1 0 43 6 0 44 1 0 45 6 0 46 1 0 47 1 0 48 8 0 49 8 0 50 6 0 51 7 0 52 1 0 53 6 0 54 8 0 55 7 0 56 6 0 57 1 0 58 6 0 59 6 0 60 1 0 61 1 0 62 1 0 Reading input for molecule 3 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 63 8 0 64 1 0 65 8 0 66 1 0 67 6 0 68 1 0 69 6 0 70 1 0 71 1 0 72 6 0 73 1 0 74 6 0 75 1 0 76 6 0 77 1 0 78 1 0 79 8 0 80 8 0 81 6 0 82 7 0 83 1 0 84 6 0 85 8 0 86 7 0 87 6 0 88 1 0 89 6 0 90 6 0 91 1 0 92 1 0 93 1 0 Reading input for molecule 4 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 94 8 0 95 1 0 96 8 0 97 1 0 98 6 0 99 1 0 100 6 0 101 1 0 102 1 0 103 6 0 104 1 0 105 6 0 106 1 0 107 6 0 108 1 0 109 1 0 110 8 0 111 8 0 112 6 0 113 7 0 114 1 0 115 6 0 116 8 0 117 7 0 118 6 0 119 1 0 120 6 0 121 6 0 122 1 0 123 1 0 124 1 0 Reading input for molecule 5 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 125 8 0 126 1 0 127 8 0 128 1 0 129 6 0 130 1 0 131 6 0 132 1 0 133 1 0 134 6 0 135 1 0 136 6 0 137 1 0 138 6 0 139 1 0 140 1 0 141 8 0 142 8 0 143 6 0 144 7 0 145 1 0 146 6 0 147 8 0 148 7 0 149 6 0 150 1 0 151 6 0 152 6 0 153 1 0 154 1 0 155 1 0 Reading input for molecule 6 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 156 8 0 157 1 0 158 8 0 159 1 0 160 6 0 161 1 0 162 6 0 163 1 0 164 1 0 165 6 0 166 1 0 167 6 0 168 1 0 169 6 0 170 1 0 171 1 0 172 8 0 173 8 0 174 6 0 175 7 0 176 1 0 177 6 0 178 8 0 179 7 0 180 6 0 181 1 0 182 6 0 183 6 0 184 1 0 185 1 0 186 1 0 Reading input for molecule 7 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 187 8 0 188 1 0 189 8 0 190 1 0 191 6 0 192 1 0 193 6 0 194 1 0 195 1 0 196 6 0 197 1 0 198 6 0 199 1 0 200 6 0 201 1 0 202 1 0 203 8 0 204 8 0 205 6 0 206 7 0 207 1 0 208 6 0 209 8 0 210 7 0 211 6 0 212 1 0 213 6 0 214 6 0 215 1 0 216 1 0 217 1 0 Reading input for molecule 8 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 218 8 0 219 1 0 220 8 0 221 1 0 222 6 0 223 1 0 224 6 0 225 1 0 226 1 0 227 6 0 228 1 0 229 6 0 230 1 0 231 6 0 232 1 0 233 1 0 234 8 0 235 8 0 236 6 0 237 7 0 238 1 0 239 6 0 240 8 0 241 7 0 242 6 0 243 1 0 244 6 0 245 6 0 246 1 0 247 1 0 248 1 0 Reading input for molecule 9 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 249 8 0 250 1 0 251 8 0 252 1 0 253 6 0 254 1 0 255 6 0 256 1 0 257 1 0 258 6 0 259 1 0 260 6 0 261 1 0 262 6 0 263 1 0 264 1 0 265 8 0 266 8 0 267 6 0 268 7 0 269 1 0 270 6 0 271 8 0 272 7 0 273 6 0 274 1 0 275 6 0 276 6 0 277 1 0 278 1 0 279 1 0 Reading input for molecule 10 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 280 8 0 281 1 0 282 8 0 283 1 0 284 6 0 285 1 0 286 6 0 287 1 0 288 1 0 289 6 0 290 1 0 291 6 0 292 1 0 293 6 0 294 1 0 295 1 0 296 8 0 297 8 0 298 6 0 299 7 0 300 1 0 301 6 0 302 8 0 303 7 0 304 6 0 305 1 0 306 6 0 307 6 0 308 1 0 309 1 0 310 1 0 Reading input for molecule 11 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 311 8 0 312 1 0 313 8 0 314 1 0 315 6 0 316 1 0 317 6 0 318 1 0 319 1 0 320 6 0 321 1 0 322 6 0 323 1 0 324 6 0 325 1 0 326 1 0 327 8 0 328 8 0 329 6 0 330 7 0 331 1 0 332 6 0 333 8 0 334 7 0 335 6 0 336 1 0 337 6 0 338 6 0 339 1 0 340 1 0 341 1 0 Reading input for molecule 12 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 342 8 0 343 1 0 344 8 0 345 1 0 346 6 0 347 1 0 348 6 0 349 1 0 350 1 0 351 6 0 352 1 0 353 6 0 354 1 0 355 6 0 356 1 0 357 1 0 358 8 0 359 8 0 360 6 0 361 7 0 362 1 0 363 6 0 364 8 0 365 7 0 366 6 0 367 1 0 368 6 0 369 6 0 370 1 0 371 1 0 372 1 0 Iqopt =1: all q0 values will be set to 0 -------------------------------- reading mult_mol constraint info -------------------------------- -------------------- Atom Ivary -------------------- 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 ---------------------------------------------------------------------------- Total number of atoms = 372 Weight factor on initial charge restraints= 0.000000 There are 12 charge constraints Reading esp"s for molecule 1 total number of atoms = 31 total number of esp points = 1248 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1288198E+01 -0.1079705E+01 -0.6134426E+00 3 0.7119434E+01 0.0000000E+00 0.0000000E+00 4 0.8005367E+01 -0.8829890E+00 0.1279552E+01 5 0.3894557E+01 0.5715239E+01 0.2004102E+01 6 0.4485144E+01 0.7616944E+01 0.1590605E+01 7 0.6148453E+01 0.3925603E+01 0.2330084E+01 8 0.7750461E+01 0.4639644E+01 0.1269707E+01 9 0.6709111E+01 0.3730931E+01 0.4284879E+01 10 0.5225659E+01 0.1495240E+01 0.1079899E+01 11 0.4082676E+01 0.3906479E+00 0.2373053E+01 12 0.3567520E+01 0.2548305E+01 -0.1025393E+01 13 0.4781735E+01 0.3054387E+01 -0.2602349E+01 14 0.1521882E+01 0.8168827E+00 -0.2013536E+01 15 0.4069622E+00 0.1833733E+01 -0.3404443E+01 16 0.2430045E+01 -0.7734751E+00 -0.2941282E+01 17 0.2478416E+01 0.4761518E+01 0.0000000E+00 18 -0.1922232E+01 0.6710622E+01 0.1047750E+02 19 -0.7496474E+00 0.6383742E+01 0.8571340E+01 20 0.1528767E+01 0.7620635E+01 0.8189067E+01 21 0.2114612E+01 0.8764948E+01 0.9569465E+01 22 0.3097950E+01 0.7451475E+01 0.6143438E+01 23 0.5058807E+01 0.8586400E+01 0.6020734E+01 24 0.2267785E+01 0.5880358E+01 0.4261925E+01 25 0.1848832E-01 0.4572571E+01 0.4482402E+01 26 -0.4287453E+00 0.3404960E+01 0.2895345E+01 27 -0.1496872E+01 0.4726887E+01 0.6489949E+01 28 -0.3944044E+01 0.3303735E+01 0.6731593E+01 29 -0.3926929E+01 0.2092122E+01 0.8384440E+01 30 -0.5523787E+01 0.4591945E+01 0.6944176E+01 31 -0.4269729E+01 0.2141518E+01 0.5076643E+01 Reading esp"s for molecule 2 total number of atoms = 31 total number of esp points = 1244 center X Y Z 1 0.1679868E+01 0.5098298E+01 0.0000000E+00 2 0.1553910E+01 0.6774409E+01 0.6134426E+00 3 0.6649142E+01 0.0000000E+00 0.0000000E+00 4 0.7899830E+01 -0.1811081E-01 -0.1279552E+01 5 0.3054794E+00 -0.1679798E+01 -0.2004102E+01 6 -0.6441286E+00 -0.3430089E+01 -0.1590605E+01 7 0.3160246E+01 -0.2044692E+01 -0.2330084E+01 8 0.3767096E+01 -0.3690298E+01 -0.1269707E+01 9 0.3690986E+01 -0.2310307E+01 -0.4284879E+01 10 0.4256556E+01 0.3124923E+00 -0.1079899E+01 11 0.4249777E+01 0.1901985E+01 -0.2373053E+01 12 0.2345085E+01 0.7648761E+00 0.1025393E+01 13 0.2830181E+01 -0.4578735E+00 0.2602349E+01 14 0.2157144E+01 0.3438290E+01 0.2013536E+01 15 0.6507676E+00 0.3526946E+01 0.3404443E+01 16 0.3929902E+01 0.3897994E+01 0.2941282E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.4467370E+01 0.1790898E+01 -0.1047750E+02 19 -0.3414839E+01 0.1179357E+01 -0.8571340E+01 20 -0.2710285E+01 -0.1315574E+01 -0.8189067E+01 21 -0.3120827E+01 -0.2533820E+01 -0.9569465E+01 22 -0.1493879E+01 -0.2321211E+01 -0.6143438E+01 23 -0.9379565E+00 -0.4517563E+01 -0.6020734E+01 24 -0.9482300E+00 -0.6301011E+00 -0.4261925E+01 25 -0.1581691E+01 0.1893462E+01 -0.4482402E+01 26 -0.1057717E+01 0.3028708E+01 -0.2895345E+01 27 -0.2749901E+01 0.2870916E+01 -0.6489949E+01 28 -0.3438863E+01 0.5616703E+01 -0.6731593E+01 29 -0.2559268E+01 0.6450137E+01 -0.8384440E+01 30 -0.5464004E+01 0.5848818E+01 -0.6944176E+01 31 -0.2833912E+01 0.6661142E+01 -0.5076643E+01 Reading esp"s for molecule 3 total number of atoms = 31 total number of esp points = 1257 center X Y Z 1 0.4598324E+01 0.4865706E+01 -0.2651090E+01 2 0.5352360E+01 0.6358365E+01 -0.3287427E+01 3 0.6694733E+01 -0.6242168E+00 0.1367884E+01 4 0.7518307E+01 -0.2017389E+01 0.6046019E+00 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.1516867E+01 -0.3968606E+00 0.1295326E+01 7 0.2267734E+01 -0.1753472E+01 0.4145168E+00 8 0.2289676E+01 -0.2398544E+01 0.2359790E+01 9 0.2214903E+01 -0.3392546E+01 -0.8037207E+00 10 0.4520440E+01 0.0000000E+00 0.0000000E+00 11 0.4950666E+01 0.1862517E+00 -0.1994743E+01 12 0.3479531E+01 0.2489095E+01 0.1005754E+01 13 0.3687034E+01 0.2489381E+01 0.3048832E+01 14 0.4695538E+01 0.4869991E+01 0.0000000E+00 15 0.3702339E+01 0.6495500E+01 0.7634973E+00 16 0.6637295E+01 0.4920324E+01 0.6646508E+00 17 0.8830714E+00 0.2451128E+01 0.3789770E+00 18 -0.4374440E+01 -0.9398505E+00 -0.9306191E+01 19 -0.3334289E+01 -0.6127061E+00 -0.7324701E+01 20 -0.3739910E+01 -0.2260396E+01 -0.5327754E+01 21 -0.4917882E+01 -0.3699825E+01 -0.5641754E+01 22 -0.2701699E+01 -0.2168183E+01 -0.2963613E+01 23 -0.3158707E+01 -0.3723189E+01 -0.1375794E+01 24 -0.1094780E+01 -0.1806042E+00 -0.2557392E+01 25 -0.5813230E+00 0.1553712E+01 -0.4440677E+01 26 0.7014645E+00 0.3018469E+01 -0.3901210E+01 27 -0.1582043E+01 0.1445475E+01 -0.6750920E+01 28 -0.1023483E+01 0.3331284E+01 -0.8801320E+01 29 -0.2252812E+00 0.2408444E+01 -0.1044796E+02 30 -0.2734713E+01 0.4279781E+01 -0.9411490E+01 31 0.3039419E+00 0.4744369E+01 -0.8140402E+01 Reading esp"s for molecule 4 total number of atoms = 31 total number of esp points = 1241 center X Y Z 1 0.7775599E-02 0.9699746E-01 0.2651090E+01 2 -0.1511013E+01 -0.6029187E+00 0.3287427E+01 3 0.5418827E+01 -0.2195318E+01 -0.1367884E+01 4 0.6781507E+01 -0.3068419E+01 -0.6046019E+00 5 0.5035564E+01 0.4517521E+01 0.0000000E+00 6 0.5486671E+01 0.6019149E+01 -0.1295326E+01 7 0.6706421E+01 0.2188247E+01 -0.4145168E+00 8 0.7350287E+01 0.2143141E+01 -0.2359790E+01 9 0.8346335E+01 0.2182149E+01 0.8037207E+00 10 0.4873138E+01 0.0000000E+00 0.0000000E+00 11 0.4671548E+01 -0.4232562E+00 0.1994743E+01 12 0.2423052E+01 0.1129674E+01 -0.1005754E+01 13 0.2415311E+01 0.9223148E+00 -0.3048832E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1588772E+01 0.1050965E+01 -0.7634973E+00 16 -0.1200704E+00 -0.1938694E+01 -0.6646508E+00 17 0.2554289E+01 0.3723092E+01 -0.3789770E+00 18 0.6131987E+01 0.8855366E+01 0.9306191E+01 19 0.5767680E+01 0.7827642E+01 0.7324701E+01 20 0.7428880E+01 0.8173797E+01 0.5327754E+01 21 0.8909705E+01 0.9299287E+01 0.5641754E+01 22 0.7299422E+01 0.7139570E+01 0.2963613E+01 23 0.8869845E+01 0.7540409E+01 0.1375794E+01 24 0.5255388E+01 0.5605105E+01 0.2557392E+01 25 0.3503743E+01 0.5154295E+01 0.4440677E+01 26 0.1993839E+01 0.3924967E+01 0.3901210E+01 27 0.3647867E+01 0.6150480E+01 0.6750920E+01 28 0.1743206E+01 0.5660041E+01 0.8801320E+01 29 0.2636770E+01 0.4829195E+01 0.1044796E+02 30 0.8568082E+00 0.7404247E+01 0.9411490E+01 31 0.2833369E+00 0.4384247E+01 0.8140402E+01 Reading esp"s for molecule 5 total number of atoms = 31 total number of esp points = 1243 center X Y Z 1 0.6535523E+01 0.4009709E+00 -0.3971055E+01 2 0.8078812E+01 0.2669063E+00 -0.4866495E+01 3 0.2407911E+01 -0.3993776E+01 -0.1848497E+00 4 0.1202992E+01 -0.5018287E+01 -0.1021718E+01 5 0.9987511E+00 0.2718743E+01 0.6387727E-02 6 0.3796587E+00 0.3754108E+01 0.1643762E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.3504417E+00 -0.6067219E+00 0.1926075E+01 9 -0.1738261E+01 -0.1862783E+00 -0.1056980E+01 10 0.2229267E+01 -0.1501371E+01 -0.1047582E+01 11 0.2258956E+01 -0.1442066E+01 -0.3095601E+01 12 0.4451672E+01 0.0000000E+00 0.0000000E+00 13 0.4779776E+01 -0.6094711E+00 0.1933421E+01 14 0.6918167E+01 -0.2281103E+00 -0.1422411E+01 15 0.8298364E+01 0.1023256E+01 -0.5617185E+00 16 0.7582978E+01 -0.2161292E+01 -0.1233873E+01 17 0.3625459E+01 0.2540327E+01 0.0000000E+00 18 -0.2323704E+01 0.8419422E+01 -0.7936395E+01 19 -0.1465618E+01 0.7141586E+01 -0.6279269E+01 20 -0.2881108E+01 0.6627715E+01 -0.4134617E+01 21 -0.4615284E+01 0.7366680E+01 -0.4065828E+01 22 -0.2196626E+01 0.5204498E+01 -0.2089748E+01 23 -0.3592110E+01 0.4849215E+01 -0.3363326E+00 24 0.1889650E+00 0.4208026E+01 -0.2206686E+01 25 0.1731462E+01 0.4623648E+01 -0.4272169E+01 26 0.3548253E+01 0.3748412E+01 -0.4148425E+01 27 0.1049072E+01 0.5996166E+01 -0.6272397E+01 28 0.2726028E+01 0.6448388E+01 -0.8520890E+01 29 0.1845121E+01 0.5766114E+01 -0.1024098E+02 30 0.3083117E+01 0.8449942E+01 -0.8778833E+01 31 0.4521856E+01 0.5491517E+01 -0.8286200E+01 Reading esp"s for molecule 6 total number of atoms = 31 total number of esp points = 1246 center X Y Z 1 0.2934516E+01 -0.2105690E+01 0.3971055E+01 2 0.3539334E+01 -0.3531843E+01 0.4866495E+01 3 0.5837141E+01 0.3178792E+01 0.1848497E+00 4 0.6438746E+01 0.4641503E+01 0.1021718E+01 5 -0.9820860E+00 0.2442730E+01 -0.6387727E-02 6 -0.2158165E+01 0.2711237E+01 -0.1643762E+01 7 0.1294444E+01 0.4233394E+01 0.0000000E+00 8 0.1763028E+01 0.4754307E+01 -0.1926075E+01 9 0.9339583E+00 0.5944038E+01 0.1056980E+01 10 0.3411692E+01 0.2577796E+01 0.1047582E+01 11 0.3364478E+01 0.2531220E+01 0.3095601E+01 12 0.2671309E+01 0.0000000E+00 0.0000000E+00 13 0.3352376E+01 -0.1235111E+00 -0.1933421E+01 14 0.3651101E+01 -0.2275003E+01 0.1422411E+01 15 0.2887975E+01 -0.3974562E+01 0.5617185E+00 16 0.5695114E+01 -0.2309300E+01 0.1233873E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7430853E+01 0.3839103E+01 0.7936395E+01 19 -0.5950274E+01 0.3418316E+01 0.6279269E+01 20 -0.5899399E+01 0.4923336E+01 0.4134617E+01 21 -0.7138496E+01 0.6343925E+01 0.4065828E+01 22 -0.4334262E+01 0.4712605E+01 0.2089748E+01 23 -0.4428011E+01 0.6149552E+01 0.3363326E+00 24 -0.2648806E+01 0.2752187E+01 0.2206686E+01 25 -0.2566967E+01 0.1156775E+01 0.4272169E+01 26 -0.1172728E+01 -0.3002304E+00 0.4148425E+01 27 -0.4083244E+01 0.1381197E+01 0.6272397E+01 28 -0.3994624E+01 -0.3534017E+00 0.8520890E+01 29 -0.3618262E+01 0.6953336E+00 0.1024098E+02 30 -0.5787591E+01 -0.1312046E+01 0.8778833E+01 31 -0.2529236E+01 -0.1765223E+01 0.8286200E+01 Reading esp"s for molecule 7 total number of atoms = 31 total number of esp points = 1277 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1594192E+01 -0.6114421E+00 -0.5358258E+00 3 0.7979477E+01 0.0000000E+00 0.0000000E+00 4 0.8937687E+01 -0.9485494E+00 0.1178379E+01 5 0.4759790E+01 0.3999830E+01 0.2399177E+01 6 0.6606722E+01 0.4845159E+01 0.2322169E+01 7 0.4900161E+01 0.1226749E+01 0.3181371E+01 8 0.6361580E+01 0.8880470E+00 0.4575495E+01 9 0.3103902E+01 0.6076793E+00 0.3940105E+01 10 0.5407984E+01 -0.7402183E-01 0.6633246E+00 11 0.4708342E+01 -0.1998656E+01 0.6154268E+00 12 0.4011194E+01 0.1633126E+01 -0.1226014E+01 13 0.5206971E+01 0.1919578E+01 -0.2861746E+01 14 0.1484921E+01 0.6232919E+00 -0.2112688E+01 15 0.5647332E+00 0.2058909E+01 -0.3253577E+01 16 0.1806497E+01 -0.1031464E+01 -0.3288804E+01 17 0.3648024E+01 0.3976774E+01 0.0000000E+00 18 -0.9236741E+00 0.1002550E+02 0.8498924E+01 19 0.2236294E+00 0.8643714E+01 0.7125468E+01 20 0.2835679E+01 0.8760890E+01 0.7001800E+01 21 0.3677144E+01 0.1003438E+02 0.8109986E+01 22 0.4435282E+01 0.7328036E+01 0.5557054E+01 23 0.6683172E+01 0.7584762E+01 0.5647863E+01 24 0.3240278E+01 0.5588347E+01 0.4048536E+01 25 0.6368716E+00 0.5344380E+01 0.4051807E+01 26 -0.5797972E-01 0.3931250E+01 0.2780647E+01 27 -0.9057035E+00 0.6732303E+01 0.5473603E+01 28 -0.3734221E+01 0.6473388E+01 0.5473649E+01 29 -0.4629392E+01 0.8230570E+01 0.4916963E+01 30 -0.4327853E+01 0.5002177E+01 0.4177373E+01 31 -0.4426490E+01 0.6009384E+01 0.7345737E+01 Reading esp"s for molecule 8 total number of atoms = 31 total number of esp points = 1261 center X Y Z 1 0.2294279E-02 0.5396555E+01 0.0000000E+00 2 -0.7585025E+00 0.6925116E+01 0.5358258E+00 3 0.5880155E+01 0.0000000E+00 0.0000000E+00 4 0.7227501E+01 0.5068111E-01 -0.1178379E+01 5 0.8033590E+00 -0.7688759E+00 -0.2399177E+01 6 0.1592151E+01 -0.2640652E+01 -0.2322169E+01 7 0.2782207E+01 0.1178904E+01 -0.3181371E+01 8 0.4087785E+01 0.4400358E+00 -0.4575495E+01 9 0.1877722E+01 0.2849743E+01 -0.3940105E+01 10 0.4035997E+01 0.1793638E+01 -0.6633246E+00 11 0.4822264E+01 0.3684537E+01 -0.6154268E+00 12 0.1852539E+01 0.1480770E+01 0.1226014E+01 13 0.2539646E+01 0.4610536E+00 0.2861746E+01 14 0.6745849E+00 0.3933166E+01 0.2112688E+01 15 -0.9741600E+00 0.3497985E+01 0.3253577E+01 16 0.2030584E+01 0.4934613E+01 0.3288804E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7458392E+01 -0.1363765E+01 -0.8498924E+01 19 -0.5678757E+01 -0.1121839E+01 -0.7125468E+01 20 -0.3833910E+01 -0.2974694E+01 -0.7001800E+01 21 -0.4075336E+01 -0.4481863E+01 -0.8109986E+01 22 -0.1686561E+01 -0.3001041E+01 -0.5557054E+01 23 -0.2043399E+00 -0.4710408E+01 -0.5647863E+01 24 -0.1390268E+01 -0.9113603E+00 -0.4048536E+01 25 -0.3143000E+01 0.1029046E+01 -0.4051807E+01 26 -0.2699136E+01 0.2539921E+01 -0.2780647E+01 27 -0.5217953E+01 0.1049922E+01 -0.5473603E+01 28 -0.7126397E+01 0.3153583E+01 -0.5473649E+01 29 -0.8974190E+01 0.2464612E+01 -0.4916963E+01 30 -0.6568693E+01 0.4638786E+01 -0.4177373E+01 31 -0.7322529E+01 0.3963563E+01 -0.7345737E+01 Reading esp"s for molecule 9 total number of atoms = 31 total number of esp points = 1238 center X Y Z 1 0.3882087E+01 0.4744790E+01 -0.2612789E+01 2 0.4415597E+01 0.6265528E+01 -0.3390698E+01 3 0.5037782E+01 -0.1673498E+01 0.1985255E+01 4 0.5582948E+01 -0.3243753E+01 0.1319236E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.4721088E+00 -0.1339350E+01 0.1454278E+01 7 0.2241194E+01 -0.9007737E+00 -0.1577077E+01 8 0.2220438E+01 -0.2928165E+01 -0.1865687E+01 9 0.2250270E+01 0.2825448E-01 -0.3399793E+01 10 0.4475445E+01 0.0000000E+00 0.0000000E+00 11 0.6144624E+01 0.3597255E+00 -0.1131570E+01 12 0.3451984E+01 0.2427758E+01 0.1222085E+01 13 0.3998862E+01 0.2452164E+01 0.3193859E+01 14 0.4349221E+01 0.4854584E+01 0.0000000E+00 15 0.3351659E+01 0.6430874E+01 0.8541349E+00 16 0.6358237E+01 0.5081802E+01 0.3702782E+00 17 0.7905146E+00 0.2287607E+01 0.1065152E+01 18 -0.8673980E+01 0.1744852E+01 -0.5247371E+01 19 -0.6717310E+01 0.1455482E+01 -0.4152055E+01 20 -0.6397693E+01 -0.5594957E+00 -0.2512074E+01 21 -0.7864862E+01 -0.1728417E+01 -0.2314692E+01 22 -0.4301376E+01 -0.1177315E+01 -0.1125408E+01 23 -0.4244717E+01 -0.3007447E+01 0.2067221E+00 24 -0.2305773E+01 0.4530050E+00 -0.1425089E+01 25 -0.2462027E+01 0.2515881E+01 -0.3024272E+01 26 -0.7833044E+00 0.3644959E+01 -0.3076010E+01 27 -0.4500284E+01 0.3095794E+01 -0.4379477E+01 28 -0.4674284E+01 0.5339821E+01 -0.6111994E+01 29 -0.6187523E+01 0.6594610E+01 -0.5533608E+01 30 -0.2918291E+01 0.6395130E+01 -0.6110469E+01 31 -0.5078290E+01 0.4751577E+01 -0.8032931E+01 Reading esp"s for molecule 10 total number of atoms = 31 total number of esp points = 1265 center X Y Z 1 0.9761525E-01 0.4698299E+00 0.2612789E+01 2 -0.1408742E+01 -0.1030269E+00 0.3390698E+01 3 0.6543773E+01 -0.5186484E+00 -0.1985255E+01 4 0.8127668E+01 -0.1022816E+01 -0.1319236E+01 5 0.4739898E+01 0.4473933E+01 0.0000000E+00 6 0.6066524E+01 0.4980695E+01 -0.1454278E+01 7 0.5698621E+01 0.2256910E+01 0.1577077E+01 8 0.7724788E+01 0.2330355E+01 0.1865687E+01 9 0.4770142E+01 0.2223689E+01 0.3399793E+01 10 0.4856224E+01 0.0000000E+00 0.0000000E+00 11 0.4540006E+01 -0.1677965E+01 0.1131570E+01 12 0.2402685E+01 0.9600128E+00 -0.1222085E+01 13 0.2392502E+01 0.4126849E+00 -0.3193859E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1601687E+01 0.9562544E+00 -0.8541349E+00 16 -0.1749229E+00 -0.2014243E+01 -0.3702782E+00 17 0.2473611E+01 0.3624226E+01 -0.1065152E+01 18 0.2770180E+01 0.1309963E+02 0.5247371E+01 19 0.3110310E+01 0.1115114E+02 0.4152055E+01 20 0.5132915E+01 0.1088401E+02 0.2512074E+01 21 0.6263306E+01 0.1238106E+02 0.2314692E+01 22 0.5805013E+01 0.8804457E+01 0.1125408E+01 23 0.7635999E+01 0.8795386E+01 -0.2067221E+00 24 0.4227114E+01 0.6767153E+01 0.1425089E+01 25 0.2160874E+01 0.6869735E+01 0.3024272E+01 26 0.1075811E+01 0.5162233E+01 0.3076010E+01 27 0.1528178E+01 0.8892230E+01 0.4379477E+01 28 -0.7196140E+00 0.9007844E+01 0.6111994E+01 29 -0.2013311E+01 0.1048796E+02 0.5533608E+01 30 -0.1728924E+01 0.7225015E+01 0.6110469E+01 31 -0.1420701E+00 0.9427004E+01 0.8032931E+01 Reading esp"s for molecule 11 total number of atoms = 31 total number of esp points = 1241 center X Y Z 1 0.3960396E+01 -0.5479029E+00 -0.4433135E+01 2 0.4742392E+01 -0.8652019E+00 -0.6011179E+01 3 0.2389115E+01 -0.2276085E+01 0.3196840E+01 4 0.9646168E+00 -0.3244471E+01 0.3686249E+01 5 0.1040904E+01 0.2608553E+01 0.6583923E+00 6 0.8284911E+00 0.3015903E+01 0.2638447E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.1679319E+01 -0.4588722E+00 0.1078596E+01 9 -0.4427517E+00 -0.1089156E+00 -0.1994387E+01 10 0.2241228E+01 -0.1702617E+01 0.6069904E+00 11 0.2252511E+01 -0.3418926E+01 -0.5111177E+00 12 0.4514471E+01 0.0000000E+00 0.0000000E+00 13 0.5901722E+01 -0.1992543E+00 0.1491105E+01 14 0.5786673E+01 -0.5473626E+00 -0.2503979E+01 15 0.7210927E+01 0.8888534E+00 -0.2847711E+01 16 0.6722612E+01 -0.2373721E+01 -0.2388597E+01 17 0.3600020E+01 0.2508280E+01 0.0000000E+00 18 -0.3252583E+01 0.1047781E+02 -0.4387213E+01 19 -0.2262011E+01 0.8710413E+01 -0.3383675E+01 20 -0.2645080E+01 0.8241599E+01 -0.8370501E+00 21 -0.3778041E+01 0.9438290E+01 0.8069175E-01 22 -0.1678571E+01 0.6317377E+01 0.5990292E+00 23 -0.2186760E+01 0.6090899E+01 0.2793936E+01 24 -0.1271226E+00 0.4693168E+01 -0.6990975E+00 25 0.3603733E+00 0.5021484E+01 -0.3247001E+01 26 0.1611002E+01 0.3636331E+01 -0.4029869E+01 27 -0.5990044E+00 0.6886848E+01 -0.4635303E+01 28 -0.6537772E-01 0.7249032E+01 -0.7401458E+01 29 0.8125509E+00 0.9068461E+01 -0.7744738E+01 30 0.1184611E+01 0.5782446E+01 -0.8097046E+01 31 -0.1798509E+01 0.7198915E+01 -0.8493701E+01 Reading esp"s for molecule 12 total number of atoms = 31 total number of esp points = 1247 center X Y Z 1 0.2994752E+01 0.7082272E+00 0.4433135E+01 2 0.3560707E+01 0.8221463E-01 0.6011179E+01 3 0.4080202E+01 0.2776398E+01 -0.3196840E+01 4 0.4502092E+01 0.4446421E+01 -0.3686249E+01 5 -0.9707561E+00 0.2369970E+01 -0.6583923E+00 6 -0.1426221E+01 0.2430010E+01 -0.2638447E+01 7 0.1123477E+01 0.4241393E+01 0.0000000E+00 8 0.9793916E+00 0.5976304E+01 -0.1078596E+01 9 0.1074153E+01 0.4694668E+01 0.1994387E+01 10 0.3490769E+01 0.2718916E+01 -0.6069904E+00 11 0.5107124E+01 0.3296186E+01 0.5111177E+00 12 0.2669773E+01 0.0000000E+00 0.0000000E+00 13 0.3332136E+01 -0.1235088E+01 -0.1491105E+01 14 0.3619781E+01 -0.1007764E+01 0.2503979E+01 15 0.2758277E+01 -0.2837799E+01 0.2847711E+01 16 0.5656241E+01 -0.1261525E+01 0.2388597E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.9834610E+01 0.3708369E+01 0.4387213E+01 19 -0.7834832E+01 0.3383085E+01 0.3383675E+01 20 -0.7525585E+01 0.3903561E+01 0.8370501E+00 21 -0.9037951E+01 0.4558099E+01 -0.8069175E-01 22 -0.5386710E+01 0.3654600E+01 -0.5990292E+00 23 -0.5347996E+01 0.4209622E+01 -0.2793936E+01 24 -0.3329346E+01 0.2753322E+01 0.6990975E+00 25 -0.3470825E+01 0.2182860E+01 0.3247001E+01 26 -0.1741094E+01 0.1482323E+01 0.4029869E+01 27 -0.5551961E+01 0.2445280E+01 0.4635303E+01 28 -0.5709459E+01 0.1819877E+01 0.7401458E+01 29 -0.7118123E+01 0.3718634E+00 0.7744738E+01 30 -0.3903439E+01 0.1147835E+01 0.8097046E+01 31 -0.6256005E+01 0.3465338E+01 0.8493701E+01 Initial ssvpot = 6.385 Number of unique UNfrozen centers= 372 Non-linear optimization requested. WARNING: Restraints were requested, but the restraint weights were all zero (C2'endo_&_C3'endo)_Deoxythymidine Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 8 0.000000 -0.704703 0 0.000000 2 1 0.000000 0.463727 0 0.000000 3 8 0.000000 -0.782650 0 0.000000 4 1 0.000000 0.455473 0 0.000000 5 6 0.000000 0.544969 0 0.000000 6 1 0.000000 0.024736 0 0.000000 7 6 0.000000 -0.448116 0 0.000000 8 1 0.000000 0.122664 0 0.000000 9 1 0.000000 0.110579 0 0.000000 10 6 0.000000 0.545756 0 0.000000 11 1 0.000000 -0.041473 0 0.000000 12 6 0.000000 0.298634 0 0.000000 13 1 0.000000 0.024559 0 0.000000 14 6 0.000000 0.109263 0 0.000000 15 1 0.000000 0.052098 0 0.000000 16 1 0.000000 0.028757 0 0.000000 17 8 0.000000 -0.560578 0 0.000000 18 8 0.000000 -0.611758 0 0.000000 19 6 0.000000 0.846946 0 0.000000 20 7 0.000000 -0.818825 0 0.000000 21 1 0.000000 0.418305 0 0.000000 22 6 0.000000 0.878642 0 0.000000 23 8 0.000000 -0.652004 0 0.000000 24 7 0.000000 -0.305677 0 0.000000 25 6 0.000000 -0.101043 0 0.000000 26 1 0.000000 0.259824 0 0.000000 27 6 0.000000 -0.145273 0 0.000000 28 6 0.000000 -0.361805 0 0.000000 29 1 0.000000 0.120489 0 0.000000 30 1 0.000000 0.124363 0 0.000000 31 1 0.000000 0.104119 0 0.000000 32 8 0.000000 -0.699109 0 0.000000 33 1 0.000000 0.464878 0 0.000000 34 8 0.000000 -0.777777 0 0.000000 35 1 0.000000 0.455133 0 0.000000 36 6 0.000000 0.567962 0 0.000000 37 1 0.000000 0.017178 0 0.000000 38 6 0.000000 -0.455084 0 0.000000 39 1 0.000000 0.123417 0 0.000000 40 1 0.000000 0.112785 0 0.000000 41 6 0.000000 0.530386 0 0.000000 42 1 0.000000 -0.034181 0 0.000000 43 6 0.000000 0.306171 0 0.000000 44 1 0.000000 0.023721 0 0.000000 45 6 0.000000 0.077066 0 0.000000 46 1 0.000000 0.061105 0 0.000000 47 1 0.000000 0.038004 0 0.000000 48 8 0.000000 -0.560913 0 0.000000 49 8 0.000000 -0.612754 0 0.000000 50 6 0.000000 0.845624 0 0.000000 51 7 0.000000 -0.819932 0 0.000000 52 1 0.000000 0.418128 0 0.000000 53 6 0.000000 0.882136 0 0.000000 54 8 0.000000 -0.654324 0 0.000000 55 7 0.000000 -0.305134 0 0.000000 56 6 0.000000 -0.125481 0 0.000000 57 1 0.000000 0.266085 0 0.000000 58 6 0.000000 -0.129877 0 0.000000 59 6 0.000000 -0.360524 0 0.000000 60 1 0.000000 0.119906 0 0.000000 61 1 0.000000 0.122812 0 0.000000 62 1 0.000000 0.102591 0 0.000000 63 8 0.000000 -0.692537 0 0.000000 64 1 0.000000 0.468016 0 0.000000 65 8 0.000000 -0.770127 0 0.000000 66 1 0.000000 0.455835 0 0.000000 67 6 0.000000 0.532486 0 0.000000 68 1 0.000000 0.031925 0 0.000000 69 6 0.000000 -0.510237 0 0.000000 70 1 0.000000 0.144444 0 0.000000 71 1 0.000000 0.134041 0 0.000000 72 6 0.000000 0.515353 0 0.000000 73 1 0.000000 -0.017802 0 0.000000 74 6 0.000000 0.287718 0 0.000000 75 1 0.000000 0.039058 0 0.000000 76 6 0.000000 0.033674 0 0.000000 77 1 0.000000 0.074939 0 0.000000 78 1 0.000000 0.051902 0 0.000000 79 8 0.000000 -0.545098 0 0.000000 80 8 0.000000 -0.609051 0 0.000000 81 6 0.000000 0.836852 0 0.000000 82 7 0.000000 -0.801685 0 0.000000 83 1 0.000000 0.414209 0 0.000000 84 6 0.000000 0.858272 0 0.000000 85 8 0.000000 -0.646047 0 0.000000 86 7 0.000000 -0.291206 0 0.000000 87 6 0.000000 -0.093631 0 0.000000 88 1 0.000000 0.262639 0 0.000000 89 6 0.000000 -0.150898 0 0.000000 90 6 0.000000 -0.358923 0 0.000000 91 1 0.000000 0.121499 0 0.000000 92 1 0.000000 0.124503 0 0.000000 93 1 0.000000 0.099878 0 0.000000 94 8 0.000000 -0.696149 0 0.000000 95 1 0.000000 0.463226 0 0.000000 96 8 0.000000 -0.774521 0 0.000000 97 1 0.000000 0.456348 0 0.000000 98 6 0.000000 0.463544 0 0.000000 99 1 0.000000 0.040226 0 0.000000 100 6 0.000000 -0.405436 0 0.000000 101 1 0.000000 0.121083 0 0.000000 102 1 0.000000 0.103509 0 0.000000 103 6 0.000000 0.491719 0 0.000000 104 1 0.000000 -0.021306 0 0.000000 105 6 0.000000 0.313604 0 0.000000 106 1 0.000000 0.026811 0 0.000000 107 6 0.000000 0.064773 0 0.000000 108 1 0.000000 0.063445 0 0.000000 109 1 0.000000 0.043030 0 0.000000 110 8 0.000000 -0.541439 0 0.000000 111 8 0.000000 -0.611333 0 0.000000 112 6 0.000000 0.837717 0 0.000000 113 7 0.000000 -0.809658 0 0.000000 114 1 0.000000 0.416858 0 0.000000 115 6 0.000000 0.861746 0 0.000000 116 8 0.000000 -0.651788 0 0.000000 117 7 0.000000 -0.234891 0 0.000000 118 6 0.000000 -0.165683 0 0.000000 119 1 0.000000 0.283814 0 0.000000 120 6 0.000000 -0.125591 0 0.000000 121 6 0.000000 -0.355473 0 0.000000 122 1 0.000000 0.119170 0 0.000000 123 1 0.000000 0.122609 0 0.000000 124 1 0.000000 0.100034 0 0.000000 125 8 0.000000 -0.690324 0 0.000000 126 1 0.000000 0.470262 0 0.000000 127 8 0.000000 -0.767902 0 0.000000 128 1 0.000000 0.456852 0 0.000000 129 6 0.000000 0.515141 0 0.000000 130 1 0.000000 0.036366 0 0.000000 131 6 0.000000 -0.479976 0 0.000000 132 1 0.000000 0.138786 0 0.000000 133 1 0.000000 0.126632 0 0.000000 134 6 0.000000 0.495861 0 0.000000 135 1 0.000000 -0.011880 0 0.000000 136 6 0.000000 0.286422 0 0.000000 137 1 0.000000 0.043626 0 0.000000 138 6 0.000000 0.001244 0 0.000000 139 1 0.000000 0.084134 0 0.000000 140 1 0.000000 0.063874 0 0.000000 141 8 0.000000 -0.539070 0 0.000000 142 8 0.000000 -0.611201 0 0.000000 143 6 0.000000 0.840353 0 0.000000 144 7 0.000000 -0.806775 0 0.000000 145 1 0.000000 0.415115 0 0.000000 146 6 0.000000 0.866621 0 0.000000 147 8 0.000000 -0.649079 0 0.000000 148 7 0.000000 -0.292085 0 0.000000 149 6 0.000000 -0.099823 0 0.000000 150 1 0.000000 0.264625 0 0.000000 151 6 0.000000 -0.132113 0 0.000000 152 6 0.000000 -0.412776 0 0.000000 153 1 0.000000 0.133607 0 0.000000 154 1 0.000000 0.138004 0 0.000000 155 1 0.000000 0.115476 0 0.000000 156 8 0.000000 -0.690002 0 0.000000 157 1 0.000000 0.464592 0 0.000000 158 8 0.000000 -0.771647 0 0.000000 159 1 0.000000 0.455525 0 0.000000 160 6 0.000000 0.478083 0 0.000000 161 1 0.000000 0.053019 0 0.000000 162 6 0.000000 -0.512220 0 0.000000 163 1 0.000000 0.147635 0 0.000000 164 1 0.000000 0.139994 0 0.000000 165 6 0.000000 0.524459 0 0.000000 166 1 0.000000 -0.020345 0 0.000000 167 6 0.000000 0.280153 0 0.000000 168 1 0.000000 0.041165 0 0.000000 169 6 0.000000 0.049181 0 0.000000 170 1 0.000000 0.069920 0 0.000000 171 1 0.000000 0.048439 0 0.000000 172 8 0.000000 -0.533223 0 0.000000 173 8 0.000000 -0.610389 0 0.000000 174 6 0.000000 0.840671 0 0.000000 175 7 0.000000 -0.807151 0 0.000000 176 1 0.000000 0.415424 0 0.000000 177 6 0.000000 0.864635 0 0.000000 178 8 0.000000 -0.647348 0 0.000000 179 7 0.000000 -0.289064 0 0.000000 180 6 0.000000 -0.080951 0 0.000000 181 1 0.000000 0.253644 0 0.000000 182 6 0.000000 -0.144737 0 0.000000 183 6 0.000000 -0.392282 0 0.000000 184 1 0.000000 0.128932 0 0.000000 185 1 0.000000 0.132621 0 0.000000 186 1 0.000000 0.111268 0 0.000000 187 8 0.000000 -0.684351 0 0.000000 188 1 0.000000 0.465295 0 0.000000 189 8 0.000000 -0.733378 0 0.000000 190 1 0.000000 0.448762 0 0.000000 191 6 0.000000 0.493339 0 0.000000 192 1 0.000000 0.070265 0 0.000000 193 6 0.000000 -0.307148 0 0.000000 194 1 0.000000 0.089697 0 0.000000 195 1 0.000000 0.089592 0 0.000000 196 6 0.000000 0.317279 0 0.000000 197 1 0.000000 0.030344 0 0.000000 198 6 0.000000 0.257128 0 0.000000 199 1 0.000000 0.065533 0 0.000000 200 6 0.000000 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0.000000 -0.724084 0 0.000000 314 1 0.000000 0.450506 0 0.000000 315 6 0.000000 0.334692 0 0.000000 316 1 0.000000 0.115177 0 0.000000 317 6 0.000000 -0.321405 0 0.000000 318 1 0.000000 0.105879 0 0.000000 319 1 0.000000 0.103428 0 0.000000 320 6 0.000000 0.288728 0 0.000000 321 1 0.000000 0.046818 0 0.000000 322 6 0.000000 0.260007 0 0.000000 323 1 0.000000 0.077624 0 0.000000 324 6 0.000000 -0.041234 0 0.000000 325 1 0.000000 0.098267 0 0.000000 326 1 0.000000 0.063424 0 0.000000 327 8 0.000000 -0.473834 0 0.000000 328 8 0.000000 -0.604804 0 0.000000 329 6 0.000000 0.816714 0 0.000000 330 7 0.000000 -0.769999 0 0.000000 331 1 0.000000 0.407163 0 0.000000 332 6 0.000000 0.838929 0 0.000000 333 8 0.000000 -0.641579 0 0.000000 334 7 0.000000 -0.250535 0 0.000000 335 6 0.000000 -0.075698 0 0.000000 336 1 0.000000 0.245442 0 0.000000 337 6 0.000000 -0.138143 0 0.000000 338 6 0.000000 -0.339271 0 0.000000 339 1 0.000000 0.122248 0 0.000000 340 1 0.000000 0.095351 0 0.000000 341 1 0.000000 0.114077 0 0.000000 342 8 0.000000 -0.681224 0 0.000000 343 1 0.000000 0.469731 0 0.000000 344 8 0.000000 -0.731518 0 0.000000 345 1 0.000000 0.451934 0 0.000000 346 6 0.000000 0.408094 0 0.000000 347 1 0.000000 0.093488 0 0.000000 348 6 0.000000 -0.307573 0 0.000000 349 1 0.000000 0.095003 0 0.000000 350 1 0.000000 0.095253 0 0.000000 351 6 0.000000 0.285722 0 0.000000 352 1 0.000000 0.037176 0 0.000000 353 6 0.000000 0.339121 0 0.000000 354 1 0.000000 0.047950 0 0.000000 355 6 0.000000 -0.026458 0 0.000000 356 1 0.000000 0.089414 0 0.000000 357 1 0.000000 0.051613 0 0.000000 358 8 0.000000 -0.505059 0 0.000000 359 8 0.000000 -0.602835 0 0.000000 360 6 0.000000 0.805120 0 0.000000 361 7 0.000000 -0.758945 0 0.000000 362 1 0.000000 0.402573 0 0.000000 363 6 0.000000 0.852194 0 0.000000 364 8 0.000000 -0.643869 0 0.000000 365 7 0.000000 -0.306306 0 0.000000 366 6 0.000000 -0.062621 0 0.000000 367 1 0.000000 0.238363 0 0.000000 368 6 0.000000 -0.119584 0 0.000000 369 6 0.000000 -0.366597 0 0.000000 370 1 0.000000 0.129212 0 0.000000 371 1 0.000000 0.099826 0 0.000000 372 1 0.000000 0.120801 0 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 6.385 The residual sum of squares (chipot) 0.022 The std err of estimate (sqrt(chipot/N)) 0.00419 ESP relative RMS (SQRT(chipot/ssvpot)) 0.05860