----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1 project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 16 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00100000 %RESP-I-MULT_MOL, multiple-molecule run of 16 molecules Reading input for molecule 1 weight: 1.000 Dimethylalanine-dipeptide_(alpha-helix) Total charge (ich): 0 Number of centers: 25 1 6 0 2 1 0 3 1 2 4 1 2 5 6 -1 6 8 -1 7 7 -1 8 1 -1 9 6 -1 10 6 0 11 1 0 12 1 11 13 1 11 14 6 10 15 1 11 16 1 11 17 1 11 18 6 -1 19 8 -1 20 7 -1 21 1 -1 22 6 0 23 1 0 24 1 23 25 1 23 Reading input for molecule 2 weight: 1.000 Dimethylalanine-dipeptide_(alpha-helix) Total charge (ich): 0 Number of centers: 25 26 6 0 27 1 0 28 1 2 29 1 2 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 6 0 36 1 0 37 1 11 38 1 11 39 6 10 40 1 11 41 1 11 42 1 11 43 6 -1 44 8 -1 45 7 -1 46 1 -1 47 6 0 48 1 0 49 1 23 50 1 23 Reading input for molecule 3 weight: 1.000 Dimethylalanine-dipeptide_(alpha-helix) Total charge (ich): 0 Number of centers: 25 51 6 0 52 1 0 53 1 2 54 1 2 55 6 -1 56 8 -1 57 7 -1 58 1 -1 59 6 -1 60 6 0 61 1 0 62 1 11 63 1 11 64 6 10 65 1 11 66 1 11 67 1 11 68 6 -1 69 8 -1 70 7 -1 71 1 -1 72 6 0 73 1 0 74 1 23 75 1 23 Reading input for molecule 4 weight: 1.000 Dimethylalanine-dipeptide_(alpha-helix) Total charge (ich): 0 Number of centers: 25 76 6 0 77 1 0 78 1 2 79 1 2 80 6 -1 81 8 -1 82 7 -1 83 1 -1 84 6 -1 85 6 0 86 1 0 87 1 11 88 1 11 89 6 10 90 1 11 91 1 11 92 1 11 93 6 -1 94 8 -1 95 7 -1 96 1 -1 97 6 0 98 1 0 99 1 23 100 1 23 Reading input for molecule 5 weight: 1.000 Dimethylalanine-dipeptide_(extended) Total charge (ich): 0 Number of centers: 25 101 6 0 102 1 0 103 1 2 104 1 2 105 6 -1 106 8 -1 107 7 -1 108 1 -1 109 6 -1 110 6 0 111 1 0 112 1 11 113 1 11 114 6 10 115 1 11 116 1 11 117 1 11 118 6 -1 119 8 -1 120 7 -1 121 1 -1 122 6 0 123 1 0 124 1 23 125 1 23 Reading input for molecule 6 weight: 1.000 Dimethylalanine-dipeptide_(extended) Total charge (ich): 0 Number of centers: 25 126 6 0 127 1 0 128 1 2 129 1 2 130 6 -1 131 8 -1 132 7 -1 133 1 -1 134 6 -1 135 6 0 136 1 0 137 1 11 138 1 11 139 6 10 140 1 11 141 1 11 142 1 11 143 6 -1 144 8 -1 145 7 -1 146 1 -1 147 6 0 148 1 0 149 1 23 150 1 23 Reading input for molecule 7 weight: 1.000 Dimethylalanine-dipeptide_(extended) Total charge (ich): 0 Number of centers: 25 151 6 0 152 1 0 153 1 2 154 1 2 155 6 -1 156 8 -1 157 7 -1 158 1 -1 159 6 -1 160 6 0 161 1 0 162 1 11 163 1 11 164 6 10 165 1 11 166 1 11 167 1 11 168 6 -1 169 8 -1 170 7 -1 171 1 -1 172 6 0 173 1 0 174 1 23 175 1 23 Reading input for molecule 8 weight: 1.000 Dimethylalanine-dipeptide_(extended) Total charge (ich): 0 Number of centers: 25 176 6 0 177 1 0 178 1 2 179 1 2 180 6 -1 181 8 -1 182 7 -1 183 1 -1 184 6 -1 185 6 0 186 1 0 187 1 11 188 1 11 189 6 10 190 1 11 191 1 11 192 1 11 193 6 -1 194 8 -1 195 7 -1 196 1 -1 197 6 0 198 1 0 199 1 23 200 1 23 Reading input for molecule 9 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 201 6 0 202 1 0 203 1 2 204 1 2 205 6 -1 206 8 -1 207 7 -1 208 1 -1 209 6 -1 210 6 0 211 1 0 212 1 11 213 1 11 214 6 10 215 1 11 216 1 11 217 1 11 218 6 -1 219 8 -1 220 7 -1 221 1 -1 222 6 0 223 1 0 224 1 23 225 1 23 Reading input for molecule 10 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 226 6 0 227 1 0 228 1 2 229 1 2 230 6 -1 231 8 -1 232 7 -1 233 1 -1 234 6 -1 235 6 0 236 1 0 237 1 11 238 1 11 239 6 10 240 1 11 241 1 11 242 1 11 243 6 -1 244 8 -1 245 7 -1 246 1 -1 247 6 0 248 1 0 249 1 23 250 1 23 Reading input for molecule 11 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 251 6 0 252 1 0 253 1 2 254 1 2 255 6 -1 256 8 -1 257 7 -1 258 1 -1 259 6 -1 260 6 0 261 1 0 262 1 11 263 1 11 264 6 10 265 1 11 266 1 11 267 1 11 268 6 -1 269 8 -1 270 7 -1 271 1 -1 272 6 0 273 1 0 274 1 23 275 1 23 Reading input for molecule 12 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 276 6 0 277 1 0 278 1 2 279 1 2 280 6 -1 281 8 -1 282 7 -1 283 1 -1 284 6 -1 285 6 0 286 1 0 287 1 11 288 1 11 289 6 10 290 1 11 291 1 11 292 1 11 293 6 -1 294 8 -1 295 7 -1 296 1 -1 297 6 0 298 1 0 299 1 23 300 1 23 Reading input for molecule 13 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 301 6 0 302 1 0 303 1 2 304 1 2 305 6 -1 306 8 -1 307 7 -1 308 1 -1 309 6 -1 310 6 0 311 1 0 312 1 11 313 1 11 314 6 10 315 1 11 316 1 11 317 1 11 318 6 -1 319 8 -1 320 7 -1 321 1 -1 322 6 0 323 1 0 324 1 23 325 1 23 Reading input for molecule 14 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 326 6 0 327 1 0 328 1 2 329 1 2 330 6 -1 331 8 -1 332 7 -1 333 1 -1 334 6 -1 335 6 0 336 1 0 337 1 11 338 1 11 339 6 10 340 1 11 341 1 11 342 1 11 343 6 -1 344 8 -1 345 7 -1 346 1 -1 347 6 0 348 1 0 349 1 23 350 1 23 Reading input for molecule 15 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 351 6 0 352 1 0 353 1 2 354 1 2 355 6 -1 356 8 -1 357 7 -1 358 1 -1 359 6 -1 360 6 0 361 1 0 362 1 11 363 1 11 364 6 10 365 1 11 366 1 11 367 1 11 368 6 -1 369 8 -1 370 7 -1 371 1 -1 372 6 0 373 1 0 374 1 23 375 1 23 Reading input for molecule 16 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 376 6 0 377 1 0 378 1 2 379 1 2 380 6 -1 381 8 -1 382 7 -1 383 1 -1 384 6 -1 385 6 0 386 1 0 387 1 11 388 1 11 389 6 10 390 1 11 391 1 11 392 1 11 393 6 -1 394 8 -1 395 7 -1 396 1 -1 397 6 0 398 1 0 399 1 23 400 1 23 since IQOPT=1, 400 new q0 values will be read in from file ESP.Q0 (unit 3) -------------------------------- reading mult_mol constraint info -------------------------------- 1 1 2 1 3 1 4 1 1 2 2 2 3 2 4 2 1 10 2 10 3 10 4 10 1 11 2 11 3 11 4 11 1 22 2 22 3 22 4 22 1 23 2 23 3 23 4 23 5 1 6 1 7 1 8 1 5 2 6 2 7 2 8 2 5 10 6 10 7 10 8 10 5 11 6 11 7 11 8 11 5 22 6 22 7 22 8 22 5 23 6 23 7 23 8 23 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 9 10 10 10 11 10 12 10 13 10 14 10 15 10 16 10 9 11 10 11 11 11 12 11 13 11 14 11 15 11 16 11 9 22 10 22 11 22 12 22 13 22 14 22 15 22 16 22 9 23 10 23 11 23 12 23 13 23 14 23 15 23 16 23 -------------------- Atom Ivary -------------------- 6 0 1 0 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 0 1 0 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 0 1 0 1 23 1 23 6 1 1 2 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 10 1 11 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 22 1 23 1 23 1 23 6 1 1 2 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 10 1 11 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 22 1 23 1 23 1 23 6 1 1 2 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 10 1 11 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 22 1 23 1 23 1 23 6 0 1 0 1 102 1 102 6 -1 8 -1 7 -1 1 -1 6 -1 6 0 1 0 1 111 1 111 6 110 1 111 1 111 1 111 6 -1 8 -1 7 -1 1 -1 6 0 1 0 1 123 1 123 6 101 1 102 1 102 1 102 6 -1 8 -1 7 -1 1 -1 6 -1 6 110 1 111 1 111 1 111 6 110 1 111 1 111 1 111 6 -1 8 -1 7 -1 1 -1 6 122 1 123 1 123 1 123 6 101 1 102 1 102 1 102 6 -1 8 -1 7 -1 1 -1 6 -1 6 110 1 111 1 111 1 111 6 110 1 111 1 111 1 111 6 -1 8 -1 7 -1 1 -1 6 122 1 123 1 123 1 123 6 101 1 102 1 102 1 102 6 -1 8 -1 7 -1 1 -1 6 -1 6 110 1 111 1 111 1 111 6 110 1 111 1 111 1 111 6 -1 8 -1 7 -1 1 -1 6 122 1 123 1 123 1 123 6 0 1 0 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 0 1 0 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 0 1 0 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 6 201 1 202 1 202 1 202 6 -1 8 -1 7 -1 1 -1 6 -1 6 210 1 211 1 211 1 211 6 210 1 211 1 211 1 211 6 -1 8 -1 7 -1 1 -1 6 222 1 223 1 223 1 223 ---------------------------------------------------------------------------- Total number of atoms = 400 Weight factor on initial charge restraints= 0.001000 There are 16 charge constraints Reading esp"s for molecule 1 total number of atoms = 25 total number of esp points = 1046 center X Y Z 1 -0.2680053E+01 -0.1001211E+01 0.5999691E-01 2 -0.2744113E+01 -0.3031432E+01 0.3312293E+00 3 -0.3694214E+01 -0.1159536E+00 0.1608894E+01 4 -0.3609936E+01 -0.5094588E+00 -0.1689334E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 0.6291502E+00 0.1686010E+01 -0.1374657E+01 7 0.1643289E+01 -0.1172539E+01 0.1600124E+01 8 0.8970869E+00 -0.2383882E+01 0.2831308E+01 9 0.4122751E+01 -0.1403764E+00 0.2285677E+01 10 0.5322689E+01 -0.2005296E+01 0.4160445E+01 11 0.4201866E+01 -0.2111958E+01 0.5877416E+01 12 0.5466735E+01 -0.3882176E+01 0.3349794E+01 13 0.7200251E+01 -0.1370545E+01 0.4664086E+01 14 0.3882183E+01 0.2474192E+01 0.3506194E+01 15 0.5719103E+01 0.3159660E+01 0.4075436E+01 16 0.3070888E+01 0.3819240E+01 0.2201718E+01 17 0.2677112E+01 0.2341363E+01 0.5162629E+01 18 0.5919359E+01 0.0000000E+00 0.0000000E+00 19 0.7641982E+01 0.1476626E+01 0.0000000E+00 20 0.5609472E+01 -0.1758725E+01 -0.1819986E+01 21 0.3954093E+01 -0.2635537E+01 -0.1897413E+01 22 0.7111077E+01 -0.1661929E+01 -0.4104128E+01 23 0.6613979E+01 -0.5620045E-01 -0.5277563E+01 24 0.9088514E+01 -0.1523280E+01 -0.3620348E+01 25 0.6804744E+01 -0.3385162E+01 -0.5162835E+01 Reading esp"s for molecule 2 total number of atoms = 25 total number of esp points = 1041 center X Y Z 1 0.9449476E+01 0.4836474E+01 -0.5999691E-01 2 0.1081941E+02 0.3336748E+01 -0.3312293E+00 3 0.9643325E+01 0.6168625E+01 -0.1608894E+01 4 0.9835438E+01 0.5815012E+01 0.1689334E+01 5 0.6763080E+01 0.3852410E+01 0.0000000E+00 6 0.5188125E+01 0.4723028E+01 0.1374657E+01 7 0.6278543E+01 0.1892699E+01 -0.1600124E+01 8 0.7633446E+01 0.1458644E+01 -0.2831308E+01 9 0.3724298E+01 0.1062682E+01 -0.2285677E+01 10 0.4026980E+01 -0.1134172E+01 -0.4160445E+01 11 0.4947365E+01 -0.4857030E+00 -0.5877416E+01 12 0.5139115E+01 -0.2652913E+01 -0.3349794E+01 13 0.2188361E+01 -0.1874191E+01 -0.4664086E+01 14 0.2205346E+01 0.3204321E+01 -0.3506194E+01 15 0.3645754E+00 0.2529258E+01 -0.4075436E+01 16 0.1945930E+01 0.4753534E+01 -0.2201718E+01 17 0.3206725E+01 0.3887750E+01 -0.5162629E+01 18 0.2268888E+01 0.0000000E+00 0.0000000E+00 19 0.0000000E+00 0.0000000E+00 0.0000000E+00 20 0.3648770E+01 -0.1133609E+01 0.1819986E+01 21 0.5476237E+01 -0.7219698E+00 0.1897413E+01 22 0.2445702E+01 -0.2037383E+01 0.4104128E+01 23 0.1778085E+01 -0.4947378E+00 0.5277563E+01 24 0.8541259E+00 -0.3219063E+01 0.3620348E+01 25 0.3799787E+01 -0.3146358E+01 0.5162835E+01 Reading esp"s for molecule 3 total number of atoms = 25 total number of esp points = 1048 center X Y Z 1 -0.2891458E+01 0.1759046E+01 -0.2962336E+01 2 -0.2842683E+01 0.3520391E+01 -0.4008640E+01 3 -0.3614360E+01 0.2953717E+00 -0.4205861E+01 4 -0.4154342E+01 0.1938309E+01 -0.1368708E+01 5 -0.3034427E+00 0.9900010E+00 -0.2013942E+01 6 0.0000000E+00 0.0000000E+00 0.0000000E+00 7 0.1650472E+01 0.1529862E+01 -0.3603409E+01 8 0.1190724E+01 0.2132658E+01 -0.5325401E+01 9 0.4184173E+01 0.4340606E+00 -0.3353098E+01 10 0.5776289E+01 0.1483722E+01 -0.5543054E+01 11 0.5010127E+01 0.8631947E+00 -0.7344040E+01 12 0.5816684E+01 0.3532661E+01 -0.5514876E+01 13 0.7696244E+01 0.7951457E+00 -0.5396653E+01 14 0.4106303E+01 -0.2457439E+01 -0.3482158E+01 15 0.5997522E+01 -0.3220074E+01 -0.3382844E+01 16 0.3020289E+01 -0.3230328E+01 -0.1935472E+01 17 0.3246631E+01 -0.3034520E+01 -0.5254600E+01 18 0.5502878E+01 0.1276344E+01 -0.8988349E+00 19 0.7149359E+01 0.0000000E+00 0.0000000E+00 20 0.4900475E+01 0.3585173E+01 0.0000000E+00 21 0.3287500E+01 0.4342428E+01 -0.5830523E+00 22 0.5931383E+01 0.4452720E+01 0.2380354E+01 23 0.5171126E+01 0.3404281E+01 0.3969443E+01 24 0.7960015E+01 0.4233470E+01 0.2370525E+01 25 0.5477802E+01 0.6434402E+01 0.2607145E+01 Reading esp"s for molecule 4 total number of atoms = 25 total number of esp points = 1043 center X Y Z 1 -0.2593532E+01 0.7571166E+01 0.2962336E+01 2 -0.4059706E+01 0.6593898E+01 0.4008640E+01 3 -0.1737745E+01 0.8961332E+01 0.4205861E+01 4 -0.3416466E+01 0.8545738E+01 0.1368708E+01 5 -0.5668214E+00 0.5787435E+01 0.2013942E+01 6 0.4330836E+00 0.6056449E+01 0.0000000E+00 7 0.1412192E-01 0.3845339E+01 0.3603409E+01 8 -0.7408255E+00 0.3914490E+01 0.5325401E+01 9 0.2288776E+01 0.2281251E+01 0.3353098E+01 10 0.2245599E+01 0.3747459E+00 0.5543054E+01 11 0.2364142E+01 0.1353524E+01 0.7344040E+01 12 0.5313418E+00 -0.7482446E+00 0.5514876E+01 13 0.3849145E+01 -0.8858109E+00 0.5396653E+01 14 0.4696880E+01 0.3883710E+01 0.3482158E+01 15 0.6347892E+01 0.2686850E+01 0.3382844E+01 16 0.4774527E+01 0.5214408E+01 0.1935472E+01 17 0.4728926E+01 0.4918617E+01 0.5254600E+01 18 0.2275990E+01 0.7165576E+00 0.8988349E+00 19 0.4232132E+01 0.0000000E+00 0.0000000E+00 20 0.0000000E+00 0.0000000E+00 0.0000000E+00 21 -0.1498602E+01 0.9640097E+00 0.5830523E+00 22 -0.1871188E+00 -0.1334313E+01 -0.2380354E+01 23 0.2970593E+00 -0.1331539E+00 -0.3969443E+01 24 0.1076596E+01 -0.2936328E+01 -0.2370525E+01 25 -0.2106889E+01 -0.2003104E+01 -0.2607145E+01 Reading esp"s for molecule 5 total number of atoms = 25 total number of esp points = 1027 center X Y Z 1 -0.1638298E+01 0.2347998E+01 0.5468111E-01 2 -0.6145105E+00 0.4067843E+01 -0.3727881E+00 3 -0.3164416E+01 0.2108726E+01 -0.1284897E+01 4 -0.2466176E+01 0.2518557E+01 0.1921906E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.9367258E+00 -0.2075860E+01 0.8995096E-03 7 0.2509751E+01 0.4306213E+00 -0.8857146E-02 8 0.3147966E+01 0.2200573E+01 -0.5627604E-02 9 0.4472906E+01 -0.1492785E+01 0.3129386E-02 10 0.4307052E+01 -0.3136718E+01 -0.2390337E+01 11 0.2479322E+01 -0.4041489E+01 -0.2465046E+01 12 0.4540872E+01 -0.1982389E+01 -0.4067962E+01 13 0.5747998E+01 -0.4594787E+01 -0.2405489E+01 14 0.4304180E+01 -0.3114605E+01 0.2411578E+01 15 0.5747834E+01 -0.4569630E+01 0.2443410E+01 16 0.4532908E+01 -0.1944326E+01 0.4078936E+01 17 0.2477782E+01 -0.4021857E+01 0.2490940E+01 18 0.6976895E+01 0.0000000E+00 0.0000000E+00 19 0.7017913E+01 0.2277562E+01 0.0000000E+00 20 0.9116526E+01 -0.1368111E+01 -0.6047123E-03 21 0.9028961E+01 -0.3239735E+01 -0.3354264E-02 22 0.1157493E+02 -0.1634613E+00 -0.2764669E-02 23 0.1181422E+02 0.1005716E+01 -0.1663617E+01 24 0.1181349E+02 0.1011737E+01 0.1653849E+01 25 0.1300895E+02 -0.1619514E+01 0.2210979E-03 Reading esp"s for molecule 6 total number of atoms = 25 total number of esp points = 1026 center X Y Z 1 0.8544774E-01 0.8656075E+01 -0.5468111E-01 2 -0.1652556E+01 0.7663425E+01 0.3727881E+00 3 0.3521599E+00 0.1017764E+02 0.1284897E+01 4 -0.7017686E-01 0.9486891E+01 -0.1921906E+01 5 0.2403563E+01 0.6975765E+01 0.0000000E+00 6 0.4495953E+01 0.7874959E+01 -0.8995096E-03 7 0.1927819E+01 0.4474174E+01 0.8857146E-02 8 0.1466616E+00 0.3867935E+01 0.5627604E-02 9 0.3815563E+01 0.2476703E+01 -0.3129386E-02 10 0.5462215E+01 0.2612928E+01 0.2390337E+01 11 0.6399752E+01 0.4424068E+01 0.2465046E+01 12 0.4303864E+01 0.2399933E+01 0.4067962E+01 13 0.6894102E+01 0.1145960E+01 0.2405489E+01 14 0.5440158E+01 0.2616199E+01 -0.2411578E+01 15 0.6868952E+01 0.1146578E+01 -0.2443410E+01 16 0.4265951E+01 0.2408579E+01 -0.4078936E+01 17 0.6380150E+01 0.4425963E+01 -0.2490940E+01 18 0.2277931E+01 0.0000000E+00 0.0000000E+00 19 0.0000000E+00 0.0000000E+00 0.0000000E+00 20 0.3607290E+01 -0.2163918E+01 0.6047123E-03 21 0.5480190E+01 -0.2110070E+01 0.3354264E-02 22 0.2358569E+01 -0.4600234E+01 0.2764669E-02 23 0.1185274E+01 -0.4818429E+01 0.1663617E+01 24 0.1179266E+01 -0.4817590E+01 -0.1653849E+01 25 0.3788564E+01 -0.6060234E+01 -0.2210979E-03 Reading esp"s for molecule 7 total number of atoms = 25 total number of esp points = 1049 center X Y Z 1 0.1508394E+01 -0.4217524E+01 -0.5333563E-01 2 0.3232199E+01 -0.5234643E+01 0.3741072E+00 3 0.5491355E-01 -0.4740109E+01 0.1286461E+01 4 0.8638599E+00 -0.4764859E+01 -0.1920419E+01 5 0.1818308E+01 -0.1371280E+01 0.9127376E-03 6 0.0000000E+00 0.0000000E+00 0.0000000E+00 7 0.4226652E+01 -0.5441296E+00 0.9414615E-02 8 0.5636236E+01 -0.1790372E+01 0.6220978E-02 9 0.5025371E+01 0.2085604E+01 -0.3023562E-02 10 0.4090886E+01 0.3448412E+01 0.2390343E+01 11 0.2053202E+01 0.3364640E+01 0.2465265E+01 12 0.4850343E+01 0.2548301E+01 0.4068021E+01 13 0.4654919E+01 0.5419243E+01 0.2405160E+01 14 0.4098508E+01 0.3426954E+01 -0.2411570E+01 15 0.4666370E+01 0.5396407E+01 -0.2443739E+01 16 0.4860823E+01 0.2509936E+01 -0.4078875E+01 17 0.2060786E+01 0.3345975E+01 -0.2490719E+01 18 0.7938588E+01 0.1978233E+01 -0.1681856E-03 19 0.9067998E+01 0.0000000E+00 0.0000000E+00 20 0.9158706E+01 0.4205576E+01 0.0000000E+00 21 0.8183353E+01 0.5805367E+01 0.2621050E-02 22 0.1189361E+02 0.4329079E+01 0.1872718E-02 23 0.1266498E+02 0.3418565E+01 0.1662776E+01 24 0.1266691E+02 0.3412465E+01 -0.1654688E+01 25 0.1245252E+02 0.6294810E+01 -0.1449420E-02 Reading esp"s for molecule 8 total number of atoms = 25 total number of esp points = 1026 center X Y Z 1 0.8586112E+01 0.7466899E+01 0.5333563E-01 2 0.9565821E+01 0.5721561E+01 -0.3741072E+00 3 0.9139917E+01 0.8908773E+01 -0.1286461E+01 4 0.9147219E+01 0.8099481E+01 0.1920419E+01 5 0.5733844E+01 0.7218434E+01 -0.9127376E-03 6 0.4402094E+01 0.9065889E+01 0.0000000E+00 7 0.4854955E+01 0.4828486E+01 -0.9414615E-02 8 0.6070512E+01 0.3392357E+01 -0.6220978E-02 9 0.2208610E+01 0.4086661E+01 0.3023562E-02 10 0.8662693E+00 0.5050313E+01 -0.2390343E+01 11 0.9939619E+00 0.7085717E+01 -0.2465265E+01 12 0.1749794E+01 0.4271625E+01 -0.4068021E+01 13 -0.1116265E+01 0.4528912E+01 -0.2405160E+01 14 0.8875570E+00 0.5042233E+01 0.2411570E+01 15 -0.1093683E+01 0.4516971E+01 0.2443739E+01 16 0.1787925E+01 0.4260321E+01 0.4078875E+01 17 0.1012458E+01 0.7077734E+01 0.2490719E+01 18 0.2253135E+01 0.1171804E+01 0.1681856E-03 19 0.4206553E+01 0.0000000E+00 0.0000000E+00 20 0.0000000E+00 0.0000000E+00 0.0000000E+00 21 -0.1578388E+01 0.1009626E+01 -0.2621050E-02 22 -0.1824493E+00 -0.2731603E+01 -0.1872718E-02 23 0.7112173E+00 -0.3522436E+01 -0.1662776E+01 24 0.7172757E+00 -0.3524488E+01 0.1654688E+01 25 -0.2159777E+01 -0.3248001E+01 0.1449420E-02 Reading esp"s for molecule 9 total number of atoms = 25 total number of esp points = 1046 center X Y Z 1 -0.2680053E+01 -0.1001211E+01 0.5999691E-01 2 -0.2744113E+01 -0.3031432E+01 0.3312293E+00 3 -0.3694214E+01 -0.1159536E+00 0.1608894E+01 4 -0.3609936E+01 -0.5094588E+00 -0.1689334E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 0.6291502E+00 0.1686010E+01 -0.1374657E+01 7 0.1643289E+01 -0.1172539E+01 0.1600124E+01 8 0.8970869E+00 -0.2383882E+01 0.2831308E+01 9 0.4122751E+01 -0.1403764E+00 0.2285677E+01 10 0.5322689E+01 -0.2005296E+01 0.4160445E+01 11 0.4201866E+01 -0.2111958E+01 0.5877416E+01 12 0.5466735E+01 -0.3882176E+01 0.3349794E+01 13 0.7200251E+01 -0.1370545E+01 0.4664086E+01 14 0.3882183E+01 0.2474192E+01 0.3506194E+01 15 0.5719103E+01 0.3159660E+01 0.4075436E+01 16 0.3070888E+01 0.3819240E+01 0.2201718E+01 17 0.2677112E+01 0.2341363E+01 0.5162629E+01 18 0.5919359E+01 0.0000000E+00 0.0000000E+00 19 0.7641982E+01 0.1476626E+01 0.0000000E+00 20 0.5609472E+01 -0.1758725E+01 -0.1819986E+01 21 0.3954093E+01 -0.2635537E+01 -0.1897413E+01 22 0.7111077E+01 -0.1661929E+01 -0.4104128E+01 23 0.6613979E+01 -0.5620045E-01 -0.5277563E+01 24 0.9088514E+01 -0.1523280E+01 -0.3620348E+01 25 0.6804744E+01 -0.3385162E+01 -0.5162835E+01 Reading esp"s for molecule 10 total number of atoms = 25 total number of esp points = 1041 center X Y Z 1 0.9449476E+01 0.4836474E+01 -0.5999691E-01 2 0.1081941E+02 0.3336748E+01 -0.3312293E+00 3 0.9643325E+01 0.6168625E+01 -0.1608894E+01 4 0.9835438E+01 0.5815012E+01 0.1689334E+01 5 0.6763080E+01 0.3852410E+01 0.0000000E+00 6 0.5188125E+01 0.4723028E+01 0.1374657E+01 7 0.6278543E+01 0.1892699E+01 -0.1600124E+01 8 0.7633446E+01 0.1458644E+01 -0.2831308E+01 9 0.3724298E+01 0.1062682E+01 -0.2285677E+01 10 0.4026980E+01 -0.1134172E+01 -0.4160445E+01 11 0.4947365E+01 -0.4857030E+00 -0.5877416E+01 12 0.5139115E+01 -0.2652913E+01 -0.3349794E+01 13 0.2188361E+01 -0.1874191E+01 -0.4664086E+01 14 0.2205346E+01 0.3204321E+01 -0.3506194E+01 15 0.3645754E+00 0.2529258E+01 -0.4075436E+01 16 0.1945930E+01 0.4753534E+01 -0.2201718E+01 17 0.3206725E+01 0.3887750E+01 -0.5162629E+01 18 0.2268888E+01 0.0000000E+00 0.0000000E+00 19 0.0000000E+00 0.0000000E+00 0.0000000E+00 20 0.3648770E+01 -0.1133609E+01 0.1819986E+01 21 0.5476237E+01 -0.7219698E+00 0.1897413E+01 22 0.2445702E+01 -0.2037383E+01 0.4104128E+01 23 0.1778085E+01 -0.4947378E+00 0.5277563E+01 24 0.8541259E+00 -0.3219063E+01 0.3620348E+01 25 0.3799787E+01 -0.3146358E+01 0.5162835E+01 Reading esp"s for molecule 11 total number of atoms = 25 total number of esp points = 1048 center X Y Z 1 -0.2891458E+01 0.1759046E+01 -0.2962336E+01 2 -0.2842683E+01 0.3520391E+01 -0.4008640E+01 3 -0.3614360E+01 0.2953717E+00 -0.4205861E+01 4 -0.4154342E+01 0.1938309E+01 -0.1368708E+01 5 -0.3034427E+00 0.9900010E+00 -0.2013942E+01 6 0.0000000E+00 0.0000000E+00 0.0000000E+00 7 0.1650472E+01 0.1529862E+01 -0.3603409E+01 8 0.1190724E+01 0.2132658E+01 -0.5325401E+01 9 0.4184173E+01 0.4340606E+00 -0.3353098E+01 10 0.5776289E+01 0.1483722E+01 -0.5543054E+01 11 0.5010127E+01 0.8631947E+00 -0.7344040E+01 12 0.5816684E+01 0.3532661E+01 -0.5514876E+01 13 0.7696244E+01 0.7951457E+00 -0.5396653E+01 14 0.4106303E+01 -0.2457439E+01 -0.3482158E+01 15 0.5997522E+01 -0.3220074E+01 -0.3382844E+01 16 0.3020289E+01 -0.3230328E+01 -0.1935472E+01 17 0.3246631E+01 -0.3034520E+01 -0.5254600E+01 18 0.5502878E+01 0.1276344E+01 -0.8988349E+00 19 0.7149359E+01 0.0000000E+00 0.0000000E+00 20 0.4900475E+01 0.3585173E+01 0.0000000E+00 21 0.3287500E+01 0.4342428E+01 -0.5830523E+00 22 0.5931383E+01 0.4452720E+01 0.2380354E+01 23 0.5171126E+01 0.3404281E+01 0.3969443E+01 24 0.7960015E+01 0.4233470E+01 0.2370525E+01 25 0.5477802E+01 0.6434402E+01 0.2607145E+01 Reading esp"s for molecule 12 total number of atoms = 25 total number of esp points = 1043 center X Y Z 1 -0.2593532E+01 0.7571166E+01 0.2962336E+01 2 -0.4059706E+01 0.6593898E+01 0.4008640E+01 3 -0.1737745E+01 0.8961332E+01 0.4205861E+01 4 -0.3416466E+01 0.8545738E+01 0.1368708E+01 5 -0.5668214E+00 0.5787435E+01 0.2013942E+01 6 0.4330836E+00 0.6056449E+01 0.0000000E+00 7 0.1412192E-01 0.3845339E+01 0.3603409E+01 8 -0.7408255E+00 0.3914490E+01 0.5325401E+01 9 0.2288776E+01 0.2281251E+01 0.3353098E+01 10 0.2245599E+01 0.3747459E+00 0.5543054E+01 11 0.2364142E+01 0.1353524E+01 0.7344040E+01 12 0.5313418E+00 -0.7482446E+00 0.5514876E+01 13 0.3849145E+01 -0.8858109E+00 0.5396653E+01 14 0.4696880E+01 0.3883710E+01 0.3482158E+01 15 0.6347892E+01 0.2686850E+01 0.3382844E+01 16 0.4774527E+01 0.5214408E+01 0.1935472E+01 17 0.4728926E+01 0.4918617E+01 0.5254600E+01 18 0.2275990E+01 0.7165576E+00 0.8988349E+00 19 0.4232132E+01 0.0000000E+00 0.0000000E+00 20 0.0000000E+00 0.0000000E+00 0.0000000E+00 21 -0.1498602E+01 0.9640097E+00 0.5830523E+00 22 -0.1871188E+00 -0.1334313E+01 -0.2380354E+01 23 0.2970593E+00 -0.1331539E+00 -0.3969443E+01 24 0.1076596E+01 -0.2936328E+01 -0.2370525E+01 25 -0.2106889E+01 -0.2003104E+01 -0.2607145E+01 Reading esp"s for molecule 13 total number of atoms = 25 total number of esp points = 1027 center X Y Z 1 -0.1638298E+01 0.2347998E+01 0.5468111E-01 2 -0.6145105E+00 0.4067843E+01 -0.3727881E+00 3 -0.3164416E+01 0.2108726E+01 -0.1284897E+01 4 -0.2466176E+01 0.2518557E+01 0.1921906E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.9367258E+00 -0.2075860E+01 0.8995096E-03 7 0.2509751E+01 0.4306213E+00 -0.8857146E-02 8 0.3147966E+01 0.2200573E+01 -0.5627604E-02 9 0.4472906E+01 -0.1492785E+01 0.3129386E-02 10 0.4307052E+01 -0.3136718E+01 -0.2390337E+01 11 0.2479322E+01 -0.4041489E+01 -0.2465046E+01 12 0.4540872E+01 -0.1982389E+01 -0.4067962E+01 13 0.5747998E+01 -0.4594787E+01 -0.2405489E+01 14 0.4304180E+01 -0.3114605E+01 0.2411578E+01 15 0.5747834E+01 -0.4569630E+01 0.2443410E+01 16 0.4532908E+01 -0.1944326E+01 0.4078936E+01 17 0.2477782E+01 -0.4021857E+01 0.2490940E+01 18 0.6976895E+01 0.0000000E+00 0.0000000E+00 19 0.7017913E+01 0.2277562E+01 0.0000000E+00 20 0.9116526E+01 -0.1368111E+01 -0.6047123E-03 21 0.9028961E+01 -0.3239735E+01 -0.3354264E-02 22 0.1157493E+02 -0.1634613E+00 -0.2764669E-02 23 0.1181422E+02 0.1005716E+01 -0.1663617E+01 24 0.1181349E+02 0.1011737E+01 0.1653849E+01 25 0.1300895E+02 -0.1619514E+01 0.2210979E-03 Reading esp"s for molecule 14 total number of atoms = 25 total number of esp points = 1026 center X Y Z 1 0.8544774E-01 0.8656075E+01 -0.5468111E-01 2 -0.1652556E+01 0.7663425E+01 0.3727881E+00 3 0.3521599E+00 0.1017764E+02 0.1284897E+01 4 -0.7017686E-01 0.9486891E+01 -0.1921906E+01 5 0.2403563E+01 0.6975765E+01 0.0000000E+00 6 0.4495953E+01 0.7874959E+01 -0.8995096E-03 7 0.1927819E+01 0.4474174E+01 0.8857146E-02 8 0.1466616E+00 0.3867935E+01 0.5627604E-02 9 0.3815563E+01 0.2476703E+01 -0.3129386E-02 10 0.5462215E+01 0.2612928E+01 0.2390337E+01 11 0.6399752E+01 0.4424068E+01 0.2465046E+01 12 0.4303864E+01 0.2399933E+01 0.4067962E+01 13 0.6894102E+01 0.1145960E+01 0.2405489E+01 14 0.5440158E+01 0.2616199E+01 -0.2411578E+01 15 0.6868952E+01 0.1146578E+01 -0.2443410E+01 16 0.4265951E+01 0.2408579E+01 -0.4078936E+01 17 0.6380150E+01 0.4425963E+01 -0.2490940E+01 18 0.2277931E+01 0.0000000E+00 0.0000000E+00 19 0.0000000E+00 0.0000000E+00 0.0000000E+00 20 0.3607290E+01 -0.2163918E+01 0.6047123E-03 21 0.5480190E+01 -0.2110070E+01 0.3354264E-02 22 0.2358569E+01 -0.4600234E+01 0.2764669E-02 23 0.1185274E+01 -0.4818429E+01 0.1663617E+01 24 0.1179266E+01 -0.4817590E+01 -0.1653849E+01 25 0.3788564E+01 -0.6060234E+01 -0.2210979E-03 Reading esp"s for molecule 15 total number of atoms = 25 total number of esp points = 1049 center X Y Z 1 0.1508394E+01 -0.4217524E+01 -0.5333563E-01 2 0.3232199E+01 -0.5234643E+01 0.3741072E+00 3 0.5491355E-01 -0.4740109E+01 0.1286461E+01 4 0.8638599E+00 -0.4764859E+01 -0.1920419E+01 5 0.1818308E+01 -0.1371280E+01 0.9127376E-03 6 0.0000000E+00 0.0000000E+00 0.0000000E+00 7 0.4226652E+01 -0.5441296E+00 0.9414615E-02 8 0.5636236E+01 -0.1790372E+01 0.6220978E-02 9 0.5025371E+01 0.2085604E+01 -0.3023562E-02 10 0.4090886E+01 0.3448412E+01 0.2390343E+01 11 0.2053202E+01 0.3364640E+01 0.2465265E+01 12 0.4850343E+01 0.2548301E+01 0.4068021E+01 13 0.4654919E+01 0.5419243E+01 0.2405160E+01 14 0.4098508E+01 0.3426954E+01 -0.2411570E+01 15 0.4666370E+01 0.5396407E+01 -0.2443739E+01 16 0.4860823E+01 0.2509936E+01 -0.4078875E+01 17 0.2060786E+01 0.3345975E+01 -0.2490719E+01 18 0.7938588E+01 0.1978233E+01 -0.1681856E-03 19 0.9067998E+01 0.0000000E+00 0.0000000E+00 20 0.9158706E+01 0.4205576E+01 0.0000000E+00 21 0.8183353E+01 0.5805367E+01 0.2621050E-02 22 0.1189361E+02 0.4329079E+01 0.1872718E-02 23 0.1266498E+02 0.3418565E+01 0.1662776E+01 24 0.1266691E+02 0.3412465E+01 -0.1654688E+01 25 0.1245252E+02 0.6294810E+01 -0.1449420E-02 Reading esp"s for molecule 16 total number of atoms = 25 total number of esp points = 1026 center X Y Z 1 0.8586112E+01 0.7466899E+01 0.5333563E-01 2 0.9565821E+01 0.5721561E+01 -0.3741072E+00 3 0.9139917E+01 0.8908773E+01 -0.1286461E+01 4 0.9147219E+01 0.8099481E+01 0.1920419E+01 5 0.5733844E+01 0.7218434E+01 -0.9127376E-03 6 0.4402094E+01 0.9065889E+01 0.0000000E+00 7 0.4854955E+01 0.4828486E+01 -0.9414615E-02 8 0.6070512E+01 0.3392357E+01 -0.6220978E-02 9 0.2208610E+01 0.4086661E+01 0.3023562E-02 10 0.8662693E+00 0.5050313E+01 -0.2390343E+01 11 0.9939619E+00 0.7085717E+01 -0.2465265E+01 12 0.1749794E+01 0.4271625E+01 -0.4068021E+01 13 -0.1116265E+01 0.4528912E+01 -0.2405160E+01 14 0.8875570E+00 0.5042233E+01 0.2411570E+01 15 -0.1093683E+01 0.4516971E+01 0.2443739E+01 16 0.1787925E+01 0.4260321E+01 0.4078875E+01 17 0.1012458E+01 0.7077734E+01 0.2490719E+01 18 0.2253135E+01 0.1171804E+01 0.1681856E-03 19 0.4206553E+01 0.0000000E+00 0.0000000E+00 20 0.0000000E+00 0.0000000E+00 0.0000000E+00 21 -0.1578388E+01 0.1009626E+01 -0.2621050E-02 22 -0.1824493E+00 -0.2731603E+01 -0.1872718E-02 23 0.7112173E+00 -0.3522436E+01 -0.1662776E+01 24 0.7172757E+00 -0.3524488E+01 0.1654688E+01 25 -0.2159777E+01 -0.3248001E+01 0.1449420E-02 Initial ssvpot = 6.910 Number of unique UNfrozen centers= 18 Non-linear optimization requested. qchnge = 0.1669840791E-01 qchnge = 0.8018738178E-03 qchnge = 0.1748786019E-03 qchnge = 0.5280740910E-04 qchnge = 0.1674268959E-04 qchnge = 0.5382643380E-05 qchnge = 0.1743730649E-05 qchnge = 0.5680872398E-06 Convergence in 7 iterations Dimethylalanine-dipeptide Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 -0.283829 -0.157730 0 0.005355 2 1 0.062919 0.046111 0 0.000000 3 1 0.096263 0.046111 2 0.000000 4 1 0.094630 0.046111 2 0.000000 5 6 0.676892 0.676892 -1 0.001461 6 8 -0.562781 -0.562781 -1 0.001749 7 7 -0.598838 -0.598838 -1 0.001647 8 1 0.329991 0.329991 -1 0.000000 9 6 0.092348 0.092348 -1 0.007347 10 6 -0.215092 -0.181980 0 0.004815 11 1 0.084921 0.065482 0 0.000000 12 1 0.025436 0.065482 11 0.000000 13 1 0.102953 0.065482 11 0.000000 14 6 -0.168822 -0.181980 10 0.004815 15 1 0.053123 0.065482 11 0.000000 16 1 0.085968 0.065482 11 0.000000 17 1 0.050283 0.065482 11 0.000000 18 6 0.685841 0.685841 -1 0.001443 19 8 -0.570759 -0.570759 -1 0.001726 20 7 -0.482237 -0.482237 -1 0.002030 21 1 0.296592 0.296592 -1 0.000000 22 6 -0.106548 -0.286970 0 0.003291 23 1 0.087804 0.136795 0 0.000000 24 1 0.085373 0.136795 23 0.000000 25 1 0.077572 0.136795 23 0.000000 26 6 -0.283829 -0.157730 1 0.005355 27 1 0.062919 0.046111 2 0.000000 28 1 0.096263 0.046111 2 0.000000 29 1 0.094630 0.046111 2 0.000000 30 6 0.676892 0.676892 -1 0.001461 31 8 -0.562781 -0.562781 -1 0.001749 32 7 -0.598838 -0.598838 -1 0.001647 33 1 0.329991 0.329991 -1 0.000000 34 6 0.092348 0.092348 -1 0.007347 35 6 -0.215092 -0.181980 10 0.004815 36 1 0.084921 0.065482 11 0.000000 37 1 0.025436 0.065482 11 0.000000 38 1 0.102953 0.065482 11 0.000000 39 6 -0.168822 -0.181980 10 0.004815 40 1 0.053123 0.065482 11 0.000000 41 1 0.085968 0.065482 11 0.000000 42 1 0.050283 0.065482 11 0.000000 43 6 0.685841 0.685841 -1 0.001443 44 8 -0.570759 -0.570759 -1 0.001726 45 7 -0.482237 -0.482237 -1 0.002030 46 1 0.296592 0.296592 -1 0.000000 47 6 -0.106548 -0.286970 22 0.003291 48 1 0.087804 0.136795 23 0.000000 49 1 0.085373 0.136795 23 0.000000 50 1 0.077572 0.136795 23 0.000000 51 6 -0.283829 -0.157730 1 0.005355 52 1 0.062919 0.046111 2 0.000000 53 1 0.096263 0.046111 2 0.000000 54 1 0.094630 0.046111 2 0.000000 55 6 0.676892 0.676892 -1 0.001461 56 8 -0.562781 -0.562781 -1 0.001749 57 7 -0.598838 -0.598838 -1 0.001647 58 1 0.329991 0.329991 -1 0.000000 59 6 0.092348 0.092348 -1 0.007347 60 6 -0.215092 -0.181980 10 0.004815 61 1 0.084921 0.065482 11 0.000000 62 1 0.025436 0.065482 11 0.000000 63 1 0.102953 0.065482 11 0.000000 64 6 -0.168822 -0.181980 10 0.004815 65 1 0.053123 0.065482 11 0.000000 66 1 0.085968 0.065482 11 0.000000 67 1 0.050283 0.065482 11 0.000000 68 6 0.685841 0.685841 -1 0.001443 69 8 -0.570759 -0.570759 -1 0.001726 70 7 -0.482237 -0.482237 -1 0.002030 71 1 0.296592 0.296592 -1 0.000000 72 6 -0.106548 -0.286970 22 0.003291 73 1 0.087804 0.136795 23 0.000000 74 1 0.085373 0.136795 23 0.000000 75 1 0.077572 0.136795 23 0.000000 76 6 -0.283829 -0.157730 1 0.005355 77 1 0.062919 0.046111 2 0.000000 78 1 0.096263 0.046111 2 0.000000 79 1 0.094630 0.046111 2 0.000000 80 6 0.676892 0.676892 -1 0.001461 81 8 -0.562781 -0.562781 -1 0.001749 82 7 -0.598838 -0.598838 -1 0.001647 83 1 0.329991 0.329991 -1 0.000000 84 6 0.092348 0.092348 -1 0.007347 85 6 -0.215092 -0.181980 10 0.004815 86 1 0.084921 0.065482 11 0.000000 87 1 0.025436 0.065482 11 0.000000 88 1 0.102953 0.065482 11 0.000000 89 6 -0.168822 -0.181980 10 0.004815 90 1 0.053123 0.065482 11 0.000000 91 1 0.085968 0.065482 11 0.000000 92 1 0.050283 0.065482 11 0.000000 93 6 0.685841 0.685841 -1 0.001443 94 8 -0.570759 -0.570759 -1 0.001726 95 7 -0.482237 -0.482237 -1 0.002030 96 1 0.296592 0.296592 -1 0.000000 97 6 -0.106548 -0.286970 22 0.003291 98 1 0.087804 0.136795 23 0.000000 99 1 0.085373 0.136795 23 0.000000 100 1 0.077572 0.136795 23 0.000000 101 6 -0.443370 -0.232009 0 0.003958 102 1 0.116754 0.069137 0 0.000000 103 1 0.137177 0.069137 102 0.000000 104 1 0.135492 0.069137 102 0.000000 105 6 0.634811 0.634811 -1 0.001556 106 8 -0.587105 -0.587105 -1 0.001679 107 7 -0.353185 -0.353185 -1 0.002724 108 1 0.227690 0.227690 -1 0.000000 109 6 0.035528 0.035528 -1 0.009423 110 6 -0.203689 -0.220840 0 0.004125 111 1 0.116923 0.075063 0 0.000000 112 1 0.054353 0.075063 111 0.000000 113 1 0.031911 0.075063 111 0.000000 114 6 -0.203738 -0.220840 110 0.004125 115 1 0.031227 0.075063 111 0.000000 116 1 0.055227 0.075063 111 0.000000 117 1 0.117549 0.075063 111 0.000000 118 6 0.652713 0.652713 -1 0.001514 119 8 -0.553718 -0.553718 -1 0.001777 120 7 -0.482802 -0.482802 -1 0.002028 121 1 0.358211 0.358211 -1 0.000000 122 6 -0.250423 -0.502233 0 0.001953 123 1 0.126977 0.195330 0 0.000000 124 1 0.127238 0.195330 123 0.000000 125 1 0.118246 0.195330 123 0.000000 126 6 -0.443370 -0.232009 101 0.003958 127 1 0.116754 0.069137 102 0.000000 128 1 0.137177 0.069137 102 0.000000 129 1 0.135492 0.069137 102 0.000000 130 6 0.634811 0.634811 -1 0.001556 131 8 -0.587105 -0.587105 -1 0.001679 132 7 -0.353185 -0.353185 -1 0.002724 133 1 0.227690 0.227690 -1 0.000000 134 6 0.035528 0.035528 -1 0.009423 135 6 -0.203689 -0.220840 110 0.004125 136 1 0.116923 0.075063 111 0.000000 137 1 0.054353 0.075063 111 0.000000 138 1 0.031911 0.075063 111 0.000000 139 6 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0.000000 166 1 0.055227 0.075063 111 0.000000 167 1 0.117549 0.075063 111 0.000000 168 6 0.652713 0.652713 -1 0.001514 169 8 -0.553718 -0.553718 -1 0.001777 170 7 -0.482802 -0.482802 -1 0.002028 171 1 0.358211 0.358211 -1 0.000000 172 6 -0.250423 -0.502233 122 0.001953 173 1 0.126977 0.195330 123 0.000000 174 1 0.127238 0.195330 123 0.000000 175 1 0.118246 0.195330 123 0.000000 176 6 -0.443370 -0.232009 101 0.003958 177 1 0.116754 0.069137 102 0.000000 178 1 0.137177 0.069137 102 0.000000 179 1 0.135492 0.069137 102 0.000000 180 6 0.634811 0.634811 -1 0.001556 181 8 -0.587105 -0.587105 -1 0.001679 182 7 -0.353185 -0.353185 -1 0.002724 183 1 0.227690 0.227690 -1 0.000000 184 6 0.035528 0.035528 -1 0.009423 185 6 -0.203689 -0.220840 110 0.004125 186 1 0.116923 0.075063 111 0.000000 187 1 0.054353 0.075063 111 0.000000 188 1 0.031911 0.075063 111 0.000000 189 6 -0.203738 -0.220840 110 0.004125 190 1 0.031227 0.075063 111 0.000000 191 1 0.055227 0.075063 111 0.000000 192 1 0.117549 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-0.564856 -1 0.001743 220 7 -0.559695 -0.559695 -1 0.001759 221 1 0.311736 0.311736 -1 0.000000 222 6 -0.107904 -0.167355 0 0.005130 223 1 0.091694 0.106795 0 0.000000 224 1 0.084592 0.106795 223 0.000000 225 1 0.094391 0.106795 223 0.000000 226 6 -0.368393 -0.313093 201 0.003043 227 1 0.096523 0.089861 202 0.000000 228 1 0.112328 0.089861 202 0.000000 229 1 0.108709 0.089861 202 0.000000 230 6 0.711153 0.711153 -1 0.001392 231 8 -0.569097 -0.569097 -1 0.001731 232 7 -0.571126 -0.571126 -1 0.001725 233 1 0.284452 0.284452 -1 0.000000 234 6 0.129510 0.129510 -1 0.006112 235 6 -0.179707 -0.204995 210 0.004384 236 1 0.078713 0.068728 211 0.000000 237 1 0.035945 0.068728 211 0.000000 238 1 0.065911 0.068728 211 0.000000 239 6 -0.181682 -0.204995 210 0.004384 240 1 0.049336 0.068728 211 0.000000 241 1 0.064705 0.068728 211 0.000000 242 1 0.066727 0.068728 211 0.000000 243 6 0.716031 0.716031 -1 0.001383 244 8 -0.564856 -0.564856 -1 0.001743 245 7 -0.559695 -0.559695 -1 0.001759 246 1 0.311736 0.311736 -1 0.000000 247 6 -0.107904 -0.167355 222 0.005130 248 1 0.091694 0.106795 223 0.000000 249 1 0.084592 0.106795 223 0.000000 250 1 0.094391 0.106795 223 0.000000 251 6 -0.368393 -0.313093 201 0.003043 252 1 0.096523 0.089861 202 0.000000 253 1 0.112328 0.089861 202 0.000000 254 1 0.108709 0.089861 202 0.000000 255 6 0.711153 0.711153 -1 0.001392 256 8 -0.569097 -0.569097 -1 0.001731 257 7 -0.571126 -0.571126 -1 0.001725 258 1 0.284452 0.284452 -1 0.000000 259 6 0.129510 0.129510 -1 0.006112 260 6 -0.179707 -0.204995 210 0.004384 261 1 0.078713 0.068728 211 0.000000 262 1 0.035945 0.068728 211 0.000000 263 1 0.065911 0.068728 211 0.000000 264 6 -0.181682 -0.204995 210 0.004384 265 1 0.049336 0.068728 211 0.000000 266 1 0.064705 0.068728 211 0.000000 267 1 0.066727 0.068728 211 0.000000 268 6 0.716031 0.716031 -1 0.001383 269 8 -0.564856 -0.564856 -1 0.001743 270 7 -0.559695 -0.559695 -1 0.001759 271 1 0.311736 0.311736 -1 0.000000 272 6 -0.107904 -0.167355 222 0.005130 273 1 0.091694 0.106795 223 0.000000 274 1 0.084592 0.106795 223 0.000000 275 1 0.094391 0.106795 223 0.000000 276 6 -0.368393 -0.313093 201 0.003043 277 1 0.096523 0.089861 202 0.000000 278 1 0.112328 0.089861 202 0.000000 279 1 0.108709 0.089861 202 0.000000 280 6 0.711153 0.711153 -1 0.001392 281 8 -0.569097 -0.569097 -1 0.001731 282 7 -0.571126 -0.571126 -1 0.001725 283 1 0.284452 0.284452 -1 0.000000 284 6 0.129510 0.129510 -1 0.006112 285 6 -0.179707 -0.204995 210 0.004384 286 1 0.078713 0.068728 211 0.000000 287 1 0.035945 0.068728 211 0.000000 288 1 0.065911 0.068728 211 0.000000 289 6 -0.181682 -0.204995 210 0.004384 290 1 0.049336 0.068728 211 0.000000 291 1 0.064705 0.068728 211 0.000000 292 1 0.066727 0.068728 211 0.000000 293 6 0.716031 0.716031 -1 0.001383 294 8 -0.564856 -0.564856 -1 0.001743 295 7 -0.559695 -0.559695 -1 0.001759 296 1 0.311736 0.311736 -1 0.000000 297 6 -0.107904 -0.167355 222 0.005130 298 1 0.091694 0.106795 223 0.000000 299 1 0.084592 0.106795 223 0.000000 300 1 0.094391 0.106795 223 0.000000 301 6 -0.368393 -0.313093 201 0.003043 302 1 0.096523 0.089861 202 0.000000 303 1 0.112328 0.089861 202 0.000000 304 1 0.108709 0.089861 202 0.000000 305 6 0.711153 0.711153 -1 0.001392 306 8 -0.569097 -0.569097 -1 0.001731 307 7 -0.571126 -0.571126 -1 0.001725 308 1 0.284452 0.284452 -1 0.000000 309 6 0.129510 0.129510 -1 0.006112 310 6 -0.179707 -0.204995 210 0.004384 311 1 0.078713 0.068728 211 0.000000 312 1 0.035945 0.068728 211 0.000000 313 1 0.065911 0.068728 211 0.000000 314 6 -0.181682 -0.204995 210 0.004384 315 1 0.049336 0.068728 211 0.000000 316 1 0.064705 0.068728 211 0.000000 317 1 0.066727 0.068728 211 0.000000 318 6 0.716031 0.716031 -1 0.001383 319 8 -0.564856 -0.564856 -1 0.001743 320 7 -0.559695 -0.559695 -1 0.001759 321 1 0.311736 0.311736 -1 0.000000 322 6 -0.107904 -0.167355 222 0.005130 323 1 0.091694 0.106795 223 0.000000 324 1 0.084592 0.106795 223 0.000000 325 1 0.094391 0.106795 223 0.000000 326 6 -0.368393 -0.313093 201 0.003043 327 1 0.096523 0.089861 202 0.000000 328 1 0.112328 0.089861 202 0.000000 329 1 0.108709 0.089861 202 0.000000 330 6 0.711153 0.711153 -1 0.001392 331 8 -0.569097 -0.569097 -1 0.001731 332 7 -0.571126 -0.571126 -1 0.001725 333 1 0.284452 0.284452 -1 0.000000 334 6 0.129510 0.129510 -1 0.006112 335 6 -0.179707 -0.204995 210 0.004384 336 1 0.078713 0.068728 211 0.000000 337 1 0.035945 0.068728 211 0.000000 338 1 0.065911 0.068728 211 0.000000 339 6 -0.181682 -0.204995 210 0.004384 340 1 0.049336 0.068728 211 0.000000 341 1 0.064705 0.068728 211 0.000000 342 1 0.066727 0.068728 211 0.000000 343 6 0.716031 0.716031 -1 0.001383 344 8 -0.564856 -0.564856 -1 0.001743 345 7 -0.559695 -0.559695 -1 0.001759 346 1 0.311736 0.311736 -1 0.000000 347 6 -0.107904 -0.167355 222 0.005130 348 1 0.091694 0.106795 223 0.000000 349 1 0.084592 0.106795 223 0.000000 350 1 0.094391 0.106795 223 0.000000 351 6 -0.368393 -0.313093 201 0.003043 352 1 0.096523 0.089861 202 0.000000 353 1 0.112328 0.089861 202 0.000000 354 1 0.108709 0.089861 202 0.000000 355 6 0.711153 0.711153 -1 0.001392 356 8 -0.569097 -0.569097 -1 0.001731 357 7 -0.571126 -0.571126 -1 0.001725 358 1 0.284452 0.284452 -1 0.000000 359 6 0.129510 0.129510 -1 0.006112 360 6 -0.179707 -0.204995 210 0.004384 361 1 0.078713 0.068728 211 0.000000 362 1 0.035945 0.068728 211 0.000000 363 1 0.065911 0.068728 211 0.000000 364 6 -0.181682 -0.204995 210 0.004384 365 1 0.049336 0.068728 211 0.000000 366 1 0.064705 0.068728 211 0.000000 367 1 0.066727 0.068728 211 0.000000 368 6 0.716031 0.716031 -1 0.001383 369 8 -0.564856 -0.564856 -1 0.001743 370 7 -0.559695 -0.559695 -1 0.001759 371 1 0.311736 0.311736 -1 0.000000 372 6 -0.107904 -0.167355 222 0.005130 373 1 0.091694 0.106795 223 0.000000 374 1 0.084592 0.106795 223 0.000000 375 1 0.094391 0.106795 223 0.000000 376 6 -0.368393 -0.313093 201 0.003043 377 1 0.096523 0.089861 202 0.000000 378 1 0.112328 0.089861 202 0.000000 379 1 0.108709 0.089861 202 0.000000 380 6 0.711153 0.711153 -1 0.001392 381 8 -0.569097 -0.569097 -1 0.001731 382 7 -0.571126 -0.571126 -1 0.001725 383 1 0.284452 0.284452 -1 0.000000 384 6 0.129510 0.129510 -1 0.006112 385 6 -0.179707 -0.204995 210 0.004384 386 1 0.078713 0.068728 211 0.000000 387 1 0.035945 0.068728 211 0.000000 388 1 0.065911 0.068728 211 0.000000 389 6 -0.181682 -0.204995 210 0.004384 390 1 0.049336 0.068728 211 0.000000 391 1 0.064705 0.068728 211 0.000000 392 1 0.066727 0.068728 211 0.000000 393 6 0.716031 0.716031 -1 0.001383 394 8 -0.564856 -0.564856 -1 0.001743 395 7 -0.559695 -0.559695 -1 0.001759 396 1 0.311736 0.311736 -1 0.000000 397 6 -0.107904 -0.167355 222 0.005130 398 1 0.091694 0.106795 223 0.000000 399 1 0.084592 0.106795 223 0.000000 400 1 0.094391 0.106795 223 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 6.910 The residual sum of squares (chipot) 0.098 The std err of estimate (sqrt(chipot/N)) 0.00975 ESP relative RMS (SQRT(chipot/ssvpot)) 0.11884