----------------------------------------------- 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)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 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 7 0 19 1 0 20 1 0 21 6 0 22 7 0 23 6 0 24 8 0 25 7 0 26 6 0 27 1 0 28 6 0 29 1 0 Reading input for molecule 2 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 30 8 0 31 1 0 32 8 0 33 1 0 34 6 0 35 1 0 36 6 0 37 1 0 38 1 0 39 6 0 40 1 0 41 6 0 42 1 0 43 6 0 44 1 0 45 1 0 46 8 0 47 7 0 48 1 0 49 1 0 50 6 0 51 7 0 52 6 0 53 8 0 54 7 0 55 6 0 56 1 0 57 6 0 58 1 0 Reading input for molecule 3 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 59 8 0 60 1 0 61 8 0 62 1 0 63 6 0 64 1 0 65 6 0 66 1 0 67 1 0 68 6 0 69 1 0 70 6 0 71 1 0 72 6 0 73 1 0 74 1 0 75 8 0 76 7 0 77 1 0 78 1 0 79 6 0 80 7 0 81 6 0 82 8 0 83 7 0 84 6 0 85 1 0 86 6 0 87 1 0 Reading input for molecule 4 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 88 8 0 89 1 0 90 8 0 91 1 0 92 6 0 93 1 0 94 6 0 95 1 0 96 1 0 97 6 0 98 1 0 99 6 0 100 1 0 101 6 0 102 1 0 103 1 0 104 8 0 105 7 0 106 1 0 107 1 0 108 6 0 109 7 0 110 6 0 111 8 0 112 7 0 113 6 0 114 1 0 115 6 0 116 1 0 Reading input for molecule 5 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 117 8 0 118 1 0 119 8 0 120 1 0 121 6 0 122 1 0 123 6 0 124 1 0 125 1 0 126 6 0 127 1 0 128 6 0 129 1 0 130 6 0 131 1 0 132 1 0 133 8 0 134 7 0 135 1 0 136 1 0 137 6 0 138 7 0 139 6 0 140 8 0 141 7 0 142 6 0 143 1 0 144 6 0 145 1 0 Reading input for molecule 6 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 146 8 0 147 1 0 148 8 0 149 1 0 150 6 0 151 1 0 152 6 0 153 1 0 154 1 0 155 6 0 156 1 0 157 6 0 158 1 0 159 6 0 160 1 0 161 1 0 162 8 0 163 7 0 164 1 0 165 1 0 166 6 0 167 7 0 168 6 0 169 8 0 170 7 0 171 6 0 172 1 0 173 6 0 174 1 0 Reading input for molecule 7 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 175 8 0 176 1 0 177 8 0 178 1 0 179 6 0 180 1 0 181 6 0 182 1 0 183 1 0 184 6 0 185 1 0 186 6 0 187 1 0 188 6 0 189 1 0 190 1 0 191 8 0 192 7 0 193 1 0 194 1 0 195 6 0 196 7 0 197 6 0 198 8 0 199 7 0 200 6 0 201 1 0 202 6 0 203 1 0 Reading input for molecule 8 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 204 8 0 205 1 0 206 8 0 207 1 0 208 6 0 209 1 0 210 6 0 211 1 0 212 1 0 213 6 0 214 1 0 215 6 0 216 1 0 217 6 0 218 1 0 219 1 0 220 8 0 221 7 0 222 1 0 223 1 0 224 6 0 225 7 0 226 6 0 227 8 0 228 7 0 229 6 0 230 1 0 231 6 0 232 1 0 Reading input for molecule 9 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 233 8 0 234 1 0 235 8 0 236 1 0 237 6 0 238 1 0 239 6 0 240 1 0 241 1 0 242 6 0 243 1 0 244 6 0 245 1 0 246 6 0 247 1 0 248 1 0 249 8 0 250 7 0 251 1 0 252 1 0 253 6 0 254 7 0 255 6 0 256 8 0 257 7 0 258 6 0 259 1 0 260 6 0 261 1 0 Reading input for molecule 10 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 262 8 0 263 1 0 264 8 0 265 1 0 266 6 0 267 1 0 268 6 0 269 1 0 270 1 0 271 6 0 272 1 0 273 6 0 274 1 0 275 6 0 276 1 0 277 1 0 278 8 0 279 7 0 280 1 0 281 1 0 282 6 0 283 7 0 284 6 0 285 8 0 286 7 0 287 6 0 288 1 0 289 6 0 290 1 0 Reading input for molecule 11 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 291 8 0 292 1 0 293 8 0 294 1 0 295 6 0 296 1 0 297 6 0 298 1 0 299 1 0 300 6 0 301 1 0 302 6 0 303 1 0 304 6 0 305 1 0 306 1 0 307 8 0 308 7 0 309 1 0 310 1 0 311 6 0 312 7 0 313 6 0 314 8 0 315 7 0 316 6 0 317 1 0 318 6 0 319 1 0 Reading input for molecule 12 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 320 8 0 321 1 0 322 8 0 323 1 0 324 6 0 325 1 0 326 6 0 327 1 0 328 1 0 329 6 0 330 1 0 331 6 0 332 1 0 333 6 0 334 1 0 335 1 0 336 8 0 337 7 0 338 1 0 339 1 0 340 6 0 341 7 0 342 6 0 343 8 0 344 7 0 345 6 0 346 1 0 347 6 0 348 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 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 7 0 1 0 1 0 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 0 1 0 ---------------------------------------------------------------------------- Total number of atoms = 348 Weight factor on initial charge restraints= 0.000000 There are 12 charge constraints Reading esp"s for molecule 1 total number of atoms = 29 total number of esp points = 1185 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1241964E+01 -0.1135756E+01 -0.6069652E+00 3 0.7145952E+01 0.0000000E+00 0.0000000E+00 4 0.8099317E+01 -0.7960139E+00 0.1288328E+01 5 0.3884275E+01 0.5690798E+01 0.2026985E+01 6 0.4442231E+01 0.7607639E+01 0.1642991E+01 7 0.6161289E+01 0.3929614E+01 0.2325753E+01 8 0.7742691E+01 0.4666233E+01 0.1249531E+01 9 0.6742393E+01 0.3744086E+01 0.4273149E+01 10 0.5249579E+01 0.1494217E+01 0.1081200E+01 11 0.4114569E+01 0.3866429E+00 0.2379858E+01 12 0.3582339E+01 0.2534424E+01 -0.1022134E+01 13 0.4792463E+01 0.3042419E+01 -0.2602019E+01 14 0.1545841E+01 0.7906248E+00 -0.2007489E+01 15 0.4434188E+00 0.1787700E+01 -0.3423067E+01 16 0.2462467E+01 -0.8123094E+00 -0.2905032E+01 17 0.2483995E+01 0.4742181E+01 0.0000000E+00 18 -0.1837603E+01 0.6568985E+01 0.1064377E+02 19 -0.3661628E+01 0.6127557E+01 0.1066180E+02 20 -0.1243317E+01 0.7856107E+01 0.1187995E+02 21 -0.4811198E+00 0.6327511E+01 0.8495236E+01 22 0.1683994E+01 0.7474785E+01 0.8389313E+01 23 0.3165756E+01 0.7253203E+01 0.6308181E+01 24 0.5205376E+01 0.8233079E+01 0.6084133E+01 25 0.2262564E+01 0.5783175E+01 0.4286757E+01 26 -0.8516428E-03 0.4609177E+01 0.4413122E+01 27 -0.5378323E+00 0.3528479E+01 0.2791951E+01 28 -0.1459166E+01 0.4801281E+01 0.6482996E+01 29 -0.3247117E+01 0.3858879E+01 0.6614855E+01 Reading esp"s for molecule 2 total number of atoms = 29 total number of esp points = 1182 center X Y Z 1 0.1640308E+01 0.5095871E+01 0.0000000E+00 2 0.1579553E+01 0.6777752E+01 0.6069652E+00 3 0.6649972E+01 0.0000000E+00 0.0000000E+00 4 0.7885976E+01 -0.1218120E+00 -0.1288328E+01 5 0.3051944E+00 -0.1663585E+01 -0.2026985E+01 6 -0.6705750E+00 -0.3405271E+01 -0.1642991E+01 7 0.3157416E+01 -0.2052677E+01 -0.2325753E+01 8 0.3740765E+01 -0.3696801E+01 -0.1249531E+01 9 0.3697101E+01 -0.2337006E+01 -0.4273149E+01 10 0.4254976E+01 0.3048084E+00 -0.1081200E+01 11 0.4249104E+01 0.1890663E+01 -0.2379858E+01 12 0.2344374E+01 0.7645022E+00 0.1022134E+01 13 0.2830472E+01 -0.4545820E+00 0.2602019E+01 14 0.2160214E+01 0.3439245E+01 0.2007489E+01 15 0.6763347E+00 0.3526397E+01 0.3423067E+01 16 0.3945887E+01 0.3909322E+01 0.2905032E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.4332370E+01 0.1801108E+01 -0.1064377E+02 19 -0.5296313E+01 0.3411307E+01 -0.1066180E+02 20 -0.4833610E+01 0.4749787E+00 -0.1187995E+02 21 -0.3209210E+01 0.1003067E+01 -0.8495236E+01 22 -0.2509495E+01 -0.1345199E+01 -0.8389313E+01 23 -0.1312693E+01 -0.2246523E+01 -0.6308181E+01 24 -0.5815823E+00 -0.4387944E+01 -0.6084133E+01 25 -0.8975799E+00 -0.5718837E+00 -0.4286757E+01 26 -0.1647152E+01 0.1865219E+01 -0.4413122E+01 27 -0.1252943E+01 0.3005769E+01 -0.2791951E+01 28 -0.2806494E+01 0.2770487E+01 -0.6482996E+01 29 -0.3387897E+01 0.4706168E+01 -0.6614855E+01 Reading esp"s for molecule 3 total number of atoms = 29 total number of esp points = 1192 center X Y Z 1 0.4541196E+01 0.4892669E+01 -0.2649673E+01 2 0.5348741E+01 0.6356134E+01 -0.3287611E+01 3 0.6702896E+01 -0.6219960E+00 0.1347845E+01 4 0.7461474E+01 -0.2077250E+01 0.6343130E+00 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.1533075E+01 -0.4007095E+00 0.1273640E+01 7 0.2263799E+01 -0.1750812E+01 0.4309265E+00 8 0.2282785E+01 -0.2378021E+01 0.2382322E+01 9 0.2204008E+01 -0.3398714E+01 -0.7712784E+00 10 0.4513298E+01 0.0000000E+00 0.0000000E+00 11 0.4927659E+01 0.1841527E+00 -0.1998968E+01 12 0.3482499E+01 0.2489844E+01 0.1011859E+01 13 0.3707296E+01 0.2489777E+01 0.3053417E+01 14 0.4694360E+01 0.4870311E+01 0.0000000E+00 15 0.3730405E+01 0.6498208E+01 0.7963016E+00 16 0.6650180E+01 0.4901310E+01 0.6236911E+00 17 0.8832191E+00 0.2454569E+01 0.4053861E+00 18 -0.4353161E+01 -0.1078354E+01 -0.9362009E+01 19 -0.4498268E+01 0.3664986E+00 -0.1055096E+02 20 -0.5629234E+01 -0.2452768E+01 -0.9505649E+01 21 -0.3268050E+01 -0.7528068E+00 -0.7074848E+01 22 -0.3657657E+01 -0.2483399E+01 -0.5381203E+01 23 -0.2567268E+01 -0.2298937E+01 -0.3067579E+01 24 -0.2814433E+01 -0.3840293E+01 -0.1414239E+01 25 -0.1050021E+01 -0.1741617E+00 -0.2571415E+01 26 -0.6695860E+00 0.1622424E+01 -0.4344785E+01 27 0.5125591E+00 0.3171085E+01 -0.3807537E+01 28 -0.1723113E+01 0.1430159E+01 -0.6647192E+01 29 -0.1415342E+01 0.2830926E+01 -0.8077369E+01 Reading esp"s for molecule 4 total number of atoms = 29 total number of esp points = 1188 center X Y Z 1 -0.1665221E-01 0.1538891E+00 0.2649673E+01 2 -0.1509108E+01 -0.5987295E+00 0.3287611E+01 3 0.5413896E+01 -0.2211195E+01 -0.1347845E+01 4 0.6839963E+01 -0.3023314E+01 -0.6343130E+00 5 0.5041350E+01 0.4510182E+01 0.0000000E+00 6 0.5498738E+01 0.6027311E+01 -0.1273640E+01 7 0.6706851E+01 0.2182901E+01 -0.4309265E+00 8 0.7332921E+01 0.2140627E+01 -0.2382322E+01 9 0.8355836E+01 0.2181429E+01 0.7712784E+00 10 0.4873676E+01 0.0000000E+00 0.0000000E+00 11 0.4674256E+01 -0.4072345E+00 0.1998968E+01 12 0.2423846E+01 0.1122587E+01 -0.1011859E+01 13 0.2415562E+01 0.8979429E+00 -0.3053417E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1590960E+01 0.1023768E+01 -0.7963016E+00 16 -0.1036378E+00 -0.1953318E+01 -0.6236911E+00 17 0.2555662E+01 0.3718762E+01 -0.4053861E+00 18 0.6280685E+01 0.8820276E+01 0.9362009E+01 19 0.4842220E+01 0.9018961E+01 0.1055096E+02 20 0.7701557E+01 0.1004441E+02 0.9505649E+01 21 0.5915049E+01 0.7748008E+01 0.7074848E+01 22 0.7658921E+01 0.8073053E+01 0.5381203E+01 23 0.7434077E+01 0.6990270E+01 0.3067579E+01 24 0.8983552E+01 0.7180001E+01 0.1414239E+01 25 0.5254401E+01 0.5553007E+01 0.2571415E+01 26 0.3444921E+01 0.5239580E+01 0.4344785E+01 27 0.1853412E+01 0.4115786E+01 0.3807537E+01 28 0.3676194E+01 0.6285237E+01 0.6647192E+01 29 0.2264960E+01 0.6029719E+01 0.8077369E+01 Reading esp"s for molecule 5 total number of atoms = 29 total number of esp points = 1187 center X Y Z 1 0.6551928E+01 0.4399301E+00 -0.3961209E+01 2 0.8084293E+01 0.2428964E+00 -0.4863350E+01 3 0.2410922E+01 -0.3996564E+01 -0.1883820E+00 4 0.1138836E+01 -0.4995710E+01 -0.9537815E+00 5 0.9921311E+00 0.2718597E+01 -0.2702845E-01 6 0.3567400E+00 0.3783154E+01 0.1584196E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.3377260E+00 -0.5865706E+00 0.1934831E+01 9 -0.1743548E+01 -0.1949886E+00 -0.1042339E+01 10 0.2228061E+01 -0.1500840E+01 -0.1046188E+01 11 0.2256069E+01 -0.1441017E+01 -0.3094876E+01 12 0.4450380E+01 0.0000000E+00 0.0000000E+00 13 0.4778370E+01 -0.6113205E+00 0.1933185E+01 14 0.6918443E+01 -0.2304968E+00 -0.1419375E+01 15 0.8309599E+01 0.9954225E+00 -0.5389444E+00 16 0.7564979E+01 -0.2172358E+01 -0.1257050E+01 17 0.3625809E+01 0.2538778E+01 0.0000000E+00 18 -0.2449558E+01 0.8309086E+01 -0.8068252E+01 19 -0.1267730E+01 0.9105443E+01 -0.9289461E+01 20 -0.4127395E+01 0.9124034E+01 -0.7825909E+01 21 -0.1543648E+01 0.6941458E+01 -0.6112883E+01 22 -0.3078296E+01 0.6461372E+01 -0.4260978E+01 23 -0.2301923E+01 0.5041907E+01 -0.2271458E+01 24 -0.3622507E+01 0.4492509E+01 -0.5037977E+00 25 0.2029763E+00 0.4154020E+01 -0.2276883E+01 26 0.1787590E+01 0.4677853E+01 -0.4208694E+01 27 0.3657120E+01 0.3924884E+01 -0.4059215E+01 28 0.1015339E+01 0.6058346E+01 -0.6195105E+01 29 0.2247687E+01 0.6465679E+01 -0.7749993E+01 Reading esp"s for molecule 6 total number of atoms = 29 total number of esp points = 1177 center X Y Z 1 0.2900094E+01 -0.2134664E+01 0.3961209E+01 2 0.3560847E+01 -0.3531220E+01 0.4863350E+01 3 0.5840430E+01 0.3174275E+01 0.1883820E+00 4 0.6397755E+01 0.4692788E+01 0.9537815E+00 5 -0.9845829E+00 0.2449325E+01 0.2702845E-01 6 -0.2193351E+01 0.2724793E+01 -0.1584196E+01 7 0.1294580E+01 0.4232724E+01 0.0000000E+00 8 0.1748137E+01 0.4735127E+01 -0.1934831E+01 9 0.9414396E+00 0.5951233E+01 0.1042339E+01 10 0.3410278E+01 0.2577249E+01 0.1046188E+01 11 0.3362033E+01 0.2532131E+01 0.3094876E+01 12 0.2669328E+01 0.0000000E+00 0.0000000E+00 13 0.3352068E+01 -0.1231083E+00 -0.1933185E+01 14 0.3650950E+01 -0.2276154E+01 0.1419375E+01 15 0.2914724E+01 -0.3977966E+01 0.5389444E+00 16 0.5697559E+01 -0.2291219E+01 0.1257050E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7364814E+01 0.3995755E+01 0.8068252E+01 19 -0.7757149E+01 0.2625728E+01 0.9289461E+01 20 -0.8658198E+01 0.5339792E+01 0.7825909E+01 21 -0.5784232E+01 0.3556619E+01 0.6112883E+01 22 -0.5801687E+01 0.5164513E+01 0.4260978E+01 23 -0.4211818E+01 0.4864591E+01 0.2271458E+01 24 -0.4097226E+01 0.6290301E+01 0.5037977E+00 25 -0.2593578E+01 0.2756473E+01 0.2276883E+01 26 -0.2602295E+01 0.1087544E+01 0.4208694E+01 27 -0.1308643E+01 -0.4579561E+00 0.4059215E+01 28 -0.4153825E+01 0.1395584E+01 0.6195105E+01 29 -0.4160556E+01 0.9767907E-01 0.7749993E+01 Reading esp"s for molecule 7 total number of atoms = 29 total number of esp points = 1188 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1558149E+01 -0.6979089E+00 -0.5351175E+00 3 0.8021510E+01 0.0000000E+00 0.0000000E+00 4 0.9008539E+01 -0.8091835E+00 0.1256007E+01 5 0.4733182E+01 0.3959348E+01 0.2407460E+01 6 0.6561623E+01 0.4846930E+01 0.2345773E+01 7 0.4929567E+01 0.1192026E+01 0.3188338E+01 8 0.6388963E+01 0.8896283E+00 0.4589359E+01 9 0.3136130E+01 0.5567895E+00 0.3941536E+01 10 0.5452584E+01 -0.1038667E+00 0.6731227E+00 11 0.4779358E+01 -0.2038994E+01 0.6283074E+00 12 0.4032828E+01 0.1578366E+01 -0.1219388E+01 13 0.5224739E+01 0.1877212E+01 -0.2855857E+01 14 0.1518332E+01 0.5420211E+00 -0.2108490E+01 15 0.6178715E+00 0.1937511E+01 -0.3315348E+01 16 0.1856578E+01 -0.1151046E+01 -0.3224490E+01 17 0.3642305E+01 0.3922950E+01 0.0000000E+00 18 -0.8244446E+00 0.9847465E+01 0.8864894E+01 19 -0.2523959E+01 0.1047832E+02 0.8379162E+01 20 0.1668320E+00 0.1087739E+02 0.1008761E+02 21 0.5075142E+00 0.8381191E+01 0.7255082E+01 22 0.2906038E+01 0.8120040E+01 0.7679862E+01 23 0.4339335E+01 0.6612873E+01 0.6173861E+01 24 0.6538883E+01 0.6178440E+01 0.6534567E+01 25 0.3159194E+01 0.5500490E+01 0.4067000E+01 26 0.6470506E+00 0.5741727E+01 0.3675364E+01 27 -0.9398000E-01 0.4742051E+01 0.2082382E+01 28 -0.7905400E+00 0.7156707E+01 0.5212211E+01 29 -0.2785653E+01 0.7357133E+01 0.4926830E+01 Reading esp"s for molecule 8 total number of atoms = 29 total number of esp points = 1188 center X Y Z 1 -0.9539546E-01 0.5352272E+01 0.0000000E+00 2 -0.7902986E+00 0.6911764E+01 0.5351175E+00 3 0.5879368E+01 0.0000000E+00 0.0000000E+00 4 0.7154470E+01 -0.5587085E-01 -0.1256007E+01 5 0.7882454E+00 -0.7549879E+00 -0.2407460E+01 6 0.1557916E+01 -0.2636106E+01 -0.2345773E+01 7 0.2780989E+01 0.1175196E+01 -0.3188338E+01 8 0.4069782E+01 0.4266671E+00 -0.4589359E+01 9 0.1869016E+01 0.2845000E+01 -0.3941536E+01 10 0.4035227E+01 0.1791454E+01 -0.6731227E+00 11 0.4824974E+01 0.3682024E+01 -0.6283074E+00 12 0.1855278E+01 0.1485774E+01 0.1219388E+01 13 0.2543663E+01 0.4678900E+00 0.2855857E+01 14 0.6738652E+00 0.3935460E+01 0.2108490E+01 15 -0.9279632E+00 0.3496863E+01 0.3315348E+01 16 0.2055487E+01 0.4970838E+01 0.3224490E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7280099E+01 -0.1432438E+01 -0.8864894E+01 19 -0.8966903E+01 -0.7683424E+00 -0.8379162E+01 20 -0.7228961E+01 -0.2860989E+01 -0.1008761E+02 21 -0.5309643E+01 -0.1229031E+01 -0.7255082E+01 22 -0.3348870E+01 -0.2634905E+01 -0.7679862E+01 23 -0.1275646E+01 -0.2468657E+01 -0.6173861E+01 24 0.6525423E+00 -0.3612698E+01 -0.6534567E+01 25 -0.1412440E+01 -0.8526682E+00 -0.4067000E+01 26 -0.3444555E+01 0.6438501E+00 -0.3675364E+01 27 -0.3329482E+01 0.1882897E+01 -0.2082382E+01 28 -0.5459465E+01 0.5491305E+00 -0.5212211E+01 29 -0.7079243E+01 0.1731064E+01 -0.4926830E+01 Reading esp"s for molecule 9 total number of atoms = 29 total number of esp points = 1209 center X Y Z 1 0.3766245E+01 0.4793117E+01 -0.2591666E+01 2 0.4356695E+01 0.6285306E+01 -0.3382866E+01 3 0.5055478E+01 -0.1663964E+01 0.1989666E+01 4 0.5461999E+01 -0.3277836E+01 0.1328823E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.4879427E+00 -0.1341216E+01 0.1448397E+01 7 0.2241074E+01 -0.9088628E+00 -0.1567789E+01 8 0.2207285E+01 -0.2933590E+01 -0.1856723E+01 9 0.2237634E+01 0.2747049E-01 -0.3387271E+01 10 0.4476067E+01 0.0000000E+00 0.0000000E+00 11 0.6141870E+01 0.3617878E+00 -0.1137617E+01 12 0.3454099E+01 0.2426778E+01 0.1222105E+01 13 0.4008465E+01 0.2454322E+01 0.3191854E+01 14 0.4335222E+01 0.4859325E+01 0.0000000E+00 15 0.3391341E+01 0.6437330E+01 0.9130819E+00 16 0.6358906E+01 0.5057920E+01 0.3026584E+00 17 0.7905292E+00 0.2279378E+01 0.1080138E+01 18 -0.8740310E+01 0.1332499E+01 -0.5393237E+01 19 -0.9397922E+01 0.3051313E+01 -0.5761326E+01 20 -0.9989683E+01 -0.6930173E-01 -0.5281757E+01 21 -0.6571452E+01 0.1043578E+01 -0.4078647E+01 22 -0.6113482E+01 -0.1162930E+01 -0.3117847E+01 23 -0.3931439E+01 -0.1598375E+01 -0.1836048E+01 24 -0.3323322E+01 -0.3625789E+01 -0.1013467E+01 25 -0.2294988E+01 0.4627045E+00 -0.1457931E+01 26 -0.2765985E+01 0.2739205E+01 -0.2515354E+01 27 -0.1360383E+01 0.4158899E+01 -0.2207421E+01 28 -0.4876986E+01 0.3150276E+01 -0.3859017E+01 29 -0.5269008E+01 0.4944215E+01 -0.4713528E+01 Reading esp"s for molecule 10 total number of atoms = 29 total number of esp points = 1198 center X Y Z 1 0.4969535E-01 0.5706556E+00 0.2591666E+01 2 -0.1424760E+01 -0.6277853E-01 0.3382866E+01 3 0.6541418E+01 -0.5309579E+00 -0.1989666E+01 4 0.8166391E+01 -0.8905508E+00 -0.1328823E+01 5 0.4731683E+01 0.4474188E+01 0.0000000E+00 6 0.6058199E+01 0.5000785E+01 -0.1448397E+01 7 0.5705094E+01 0.2260387E+01 0.1567789E+01 8 0.7727992E+01 0.2352824E+01 0.1856723E+01 9 0.4769054E+01 0.2236698E+01 0.3387271E+01 10 0.4861366E+01 0.0000000E+00 0.0000000E+00 11 0.4547993E+01 -0.1675585E+01 0.1137617E+01 12 0.2405997E+01 0.9512292E+00 -0.1222105E+01 13 0.2394527E+01 0.3962982E+00 -0.3191854E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1604689E+01 0.8977651E+00 -0.9130819E+00 16 -0.1398798E+00 -0.2028589E+01 -0.3026584E+00 17 0.2476165E+01 0.3617952E+01 -0.1080138E+01 18 0.3146515E+01 0.1317222E+02 0.5393237E+01 19 0.1409370E+01 0.1377976E+02 0.5761326E+01 20 0.4511530E+01 0.1446168E+02 0.5281757E+01 21 0.3498152E+01 0.1101265E+02 0.4078647E+01 22 0.5717002E+01 0.1061880E+02 0.3117847E+01 23 0.6215484E+01 0.8450286E+01 0.1836048E+01 24 0.8259665E+01 0.7901164E+01 0.1013467E+01 25 0.4202681E+01 0.6754808E+01 0.1457931E+01 26 0.1913490E+01 0.7159650E+01 0.2515354E+01 27 0.5351160E+00 0.5713507E+01 0.2207421E+01 28 0.1441432E+01 0.9257856E+01 0.3859017E+01 29 -0.3631125E+00 0.9597738E+01 0.4713528E+01 Reading esp"s for molecule 11 total number of atoms = 29 total number of esp points = 1176 center X Y Z 1 0.3990032E+01 -0.4450148E+00 -0.4446196E+01 2 0.4762257E+01 -0.8336605E+00 -0.6012681E+01 3 0.2396706E+01 -0.2271596E+01 0.3200342E+01 4 0.9051254E+00 -0.3112715E+01 0.3724045E+01 5 0.1038220E+01 0.2612664E+01 0.6344262E+00 6 0.8112161E+00 0.3044653E+01 0.2608422E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.1683622E+01 -0.4407066E+00 0.1074868E+01 9 -0.4334983E+00 -0.1059558E+00 -0.1997022E+01 10 0.2240897E+01 -0.1698733E+01 0.6098179E+00 11 0.2252775E+01 -0.3418485E+01 -0.5047556E+00 12 0.4514581E+01 0.0000000E+00 0.0000000E+00 13 0.5901139E+01 -0.1972715E+00 0.1492157E+01 14 0.5793412E+01 -0.5437659E+00 -0.2501222E+01 15 0.7269985E+01 0.8497951E+00 -0.2805273E+01 16 0.6670925E+01 -0.2400496E+01 -0.2407070E+01 17 0.3602265E+01 0.2510810E+01 0.0000000E+00 18 -0.3658571E+01 0.1040486E+02 -0.4313041E+01 19 -0.2792772E+01 0.1133698E+02 -0.5692826E+01 20 -0.4961108E+01 0.1133295E+02 -0.3322867E+01 21 -0.2476908E+01 0.8476040E+01 -0.3130290E+01 22 -0.3390406E+01 0.7733492E+01 -0.9818728E+00 23 -0.2333726E+01 0.5755730E+01 0.2694524E+00 24 -0.3159971E+01 0.4882905E+01 0.2196198E+01 25 -0.1375124E+00 0.4675344E+01 -0.7690107E+00 26 0.7644896E+00 0.5428887E+01 -0.3036389E+01 27 0.2381411E+01 0.4424528E+01 -0.3716755E+01 28 -0.3293420E+00 0.7322716E+01 -0.4320008E+01 29 0.3627287E+00 0.7933057E+01 -0.6122953E+01 Reading esp"s for molecule 12 total number of atoms = 29 total number of esp points = 1190 center X Y Z 1 0.2910542E+01 0.6449890E+00 0.4446196E+01 2 0.3539544E+01 0.5191746E-01 0.6012681E+01 3 0.4083170E+01 0.2766317E+01 -0.3200342E+01 4 0.4364330E+01 0.4455471E+01 -0.3724045E+01 5 -0.9713760E+00 0.2375107E+01 -0.6344262E+00 6 -0.1454917E+01 0.2440934E+01 -0.2608422E+01 7 0.1129648E+01 0.4243157E+01 0.0000000E+00 8 0.9688853E+00 0.5976062E+01 -0.1074868E+01 9 0.1081190E+01 0.4686777E+01 0.1997022E+01 10 0.3491538E+01 0.2717120E+01 -0.6098179E+00 11 0.5111951E+01 0.3293268E+01 0.5047556E+00 12 0.2671420E+01 0.0000000E+00 0.0000000E+00 13 0.3330355E+01 -0.1235826E+01 -0.1492157E+01 14 0.3619227E+01 -0.1016244E+01 0.2501222E+01 15 0.2813713E+01 -0.2879957E+01 0.2805273E+01 16 0.5664007E+01 -0.1206908E+01 0.2407070E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.9899090E+01 0.4128409E+01 0.4313041E+01 19 -0.1047949E+02 0.2996335E+01 0.5692826E+01 20 -0.1121621E+02 0.5035682E+01 0.3322867E+01 21 -0.7682686E+01 0.3676500E+01 0.3130290E+01 22 -0.7296750E+01 0.4788664E+01 0.9818728E+00 23 -0.5077027E+01 0.4470938E+01 -0.2694524E+00 24 -0.4538850E+01 0.5545586E+01 -0.2196198E+01 25 -0.3311568E+01 0.2775727E+01 0.7690107E+00 26 -0.3711765E+01 0.1670612E+01 0.3036389E+01 27 -0.2215596E+01 0.4939013E+00 0.3716755E+01 28 -0.5865287E+01 0.2051920E+01 0.4320008E+01 29 -0.6202584E+01 0.1193021E+01 0.6122953E+01 Initial ssvpot = 9.013 Number of unique UNfrozen centers= 348 Non-linear optimization requested. WARNING: Restraints were requested, but the restraint weights were all zero (C2'endo_&_C3'endo)_Deoxycytidine Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 8 0.000000 -0.699504 0 0.000000 2 1 0.000000 0.458096 0 0.000000 3 8 0.000000 -0.777349 0 0.000000 4 1 0.000000 0.453110 0 0.000000 5 6 0.000000 0.579786 0 0.000000 6 1 0.000000 0.012419 0 0.000000 7 6 0.000000 -0.409809 0 0.000000 8 1 0.000000 0.107795 0 0.000000 9 1 0.000000 0.112899 0 0.000000 10 6 0.000000 0.497206 0 0.000000 11 1 0.000000 -0.035352 0 0.000000 12 6 0.000000 0.341829 0 0.000000 13 1 0.000000 0.010419 0 0.000000 14 6 0.000000 0.115431 0 0.000000 15 1 0.000000 0.046015 0 0.000000 16 1 0.000000 0.022907 0 0.000000 17 8 0.000000 -0.585629 0 0.000000 18 7 0.000000 -1.036600 0 0.000000 19 1 0.000000 0.422248 0 0.000000 20 1 0.000000 0.436806 0 0.000000 21 6 0.000000 1.057568 0 0.000000 22 7 0.000000 -0.917210 0 0.000000 23 6 0.000000 1.011398 0 0.000000 24 8 0.000000 -0.684813 0 0.000000 25 7 0.000000 -0.416887 0 0.000000 26 6 0.000000 0.239213 0 0.000000 27 1 0.000000 0.181107 0 0.000000 28 6 0.000000 -0.796113 0 0.000000 29 1 0.000000 0.253015 0 0.000000 30 8 0.000000 -0.698566 0 0.000000 31 1 0.000000 0.458639 0 0.000000 32 8 0.000000 -0.773265 0 0.000000 33 1 0.000000 0.452783 0 0.000000 34 6 0.000000 0.590171 0 0.000000 35 1 0.000000 0.009359 0 0.000000 36 6 0.000000 -0.394962 0 0.000000 37 1 0.000000 0.104456 0 0.000000 38 1 0.000000 0.109272 0 0.000000 39 6 0.000000 0.475196 0 0.000000 40 1 0.000000 -0.027570 0 0.000000 41 6 0.000000 0.351201 0 0.000000 42 1 0.000000 0.008228 0 0.000000 43 6 0.000000 0.098631 0 0.000000 44 1 0.000000 0.050140 0 0.000000 45 1 0.000000 0.029273 0 0.000000 46 8 0.000000 -0.585827 0 0.000000 47 7 0.000000 -1.045728 0 0.000000 48 1 0.000000 0.422794 0 0.000000 49 1 0.000000 0.438924 0 0.000000 50 6 0.000000 1.089476 0 0.000000 51 7 0.000000 -0.939120 0 0.000000 52 6 0.000000 1.046921 0 0.000000 53 8 0.000000 -0.694134 0 0.000000 54 7 0.000000 -0.449335 0 0.000000 55 6 0.000000 0.256619 0 0.000000 56 1 0.000000 0.183469 0 0.000000 57 6 0.000000 -0.826100 0 0.000000 58 1 0.000000 0.259054 0 0.000000 59 8 0.000000 -0.692637 0 0.000000 60 1 0.000000 0.463717 0 0.000000 61 8 0.000000 -0.768630 0 0.000000 62 1 0.000000 0.454362 0 0.000000 63 6 0.000000 0.555343 0 0.000000 64 1 0.000000 0.023035 0 0.000000 65 6 0.000000 -0.461743 0 0.000000 66 1 0.000000 0.128714 0 0.000000 67 1 0.000000 0.132648 0 0.000000 68 6 0.000000 0.469789 0 0.000000 69 1 0.000000 -0.011827 0 0.000000 70 6 0.000000 0.331434 0 0.000000 71 1 0.000000 0.024534 0 0.000000 72 6 0.000000 0.041529 0 0.000000 73 1 0.000000 0.067070 0 0.000000 74 1 0.000000 0.048029 0 0.000000 75 8 0.000000 -0.567028 0 0.000000 76 7 0.000000 -1.045516 0 0.000000 77 1 0.000000 0.425859 0 0.000000 78 1 0.000000 0.438239 0 0.000000 79 6 0.000000 1.084198 0 0.000000 80 7 0.000000 -0.928184 0 0.000000 81 6 0.000000 1.019295 0 0.000000 82 8 0.000000 -0.684086 0 0.000000 83 7 0.000000 -0.425553 0 0.000000 84 6 0.000000 0.274302 0 0.000000 85 1 0.000000 0.181223 0 0.000000 86 6 0.000000 -0.839070 0 0.000000 87 1 0.000000 0.260953 0 0.000000 88 8 0.000000 -0.696451 0 0.000000 89 1 0.000000 0.454008 0 0.000000 90 8 0.000000 -0.764406 0 0.000000 91 1 0.000000 0.452489 0 0.000000 92 6 0.000000 0.484534 0 0.000000 93 1 0.000000 0.037145 0 0.000000 94 6 0.000000 -0.364622 0 0.000000 95 1 0.000000 0.108915 0 0.000000 96 1 0.000000 0.109987 0 0.000000 97 6 0.000000 0.438844 0 0.000000 98 1 0.000000 -0.011660 0 0.000000 99 6 0.000000 0.313646 0 0.000000 100 1 0.000000 0.021360 0 0.000000 101 6 0.000000 0.124673 0 0.000000 102 1 0.000000 0.044567 0 0.000000 103 1 0.000000 0.026154 0 0.000000 104 8 0.000000 -0.547382 0 0.000000 105 7 0.000000 -1.037746 0 0.000000 106 1 0.000000 0.423439 0 0.000000 107 1 0.000000 0.437517 0 0.000000 108 6 0.000000 1.064308 0 0.000000 109 7 0.000000 -0.928902 0 0.000000 110 6 0.000000 1.041475 0 0.000000 111 8 0.000000 -0.692209 0 0.000000 112 7 0.000000 -0.422547 0 0.000000 113 6 0.000000 0.261291 0 0.000000 114 1 0.000000 0.179664 0 0.000000 115 6 0.000000 -0.813942 0 0.000000 116 1 0.000000 0.255849 0 0.000000 117 8 0.000000 -0.691511 0 0.000000 118 1 0.000000 0.460993 0 0.000000 119 8 0.000000 -0.771499 0 0.000000 120 1 0.000000 0.455330 0 0.000000 121 6 0.000000 0.524703 0 0.000000 122 1 0.000000 0.030302 0 0.000000 123 6 0.000000 -0.439523 0 0.000000 124 1 0.000000 0.125700 0 0.000000 125 1 0.000000 0.126500 0 0.000000 126 6 0.000000 0.468281 0 0.000000 127 1 0.000000 -0.015129 0 0.000000 128 6 0.000000 0.332200 0 0.000000 129 1 0.000000 0.023101 0 0.000000 130 6 0.000000 0.056711 0 0.000000 131 1 0.000000 0.062002 0 0.000000 132 1 0.000000 0.044315 0 0.000000 133 8 0.000000 -0.561618 0 0.000000 134 7 0.000000 -1.038447 0 0.000000 135 1 0.000000 0.422034 0 0.000000 136 1 0.000000 0.437921 0 0.000000 137 6 0.000000 1.064025 0 0.000000 138 7 0.000000 -0.925249 0 0.000000 139 6 0.000000 1.017266 0 0.000000 140 8 0.000000 -0.684920 0 0.000000 141 7 0.000000 -0.400792 0 0.000000 142 6 0.000000 0.232481 0 0.000000 143 1 0.000000 0.186788 0 0.000000 144 6 0.000000 -0.791067 0 0.000000 145 1 0.000000 0.249098 0 0.000000 146 8 0.000000 -0.688054 0 0.000000 147 1 0.000000 0.457166 0 0.000000 148 8 0.000000 -0.772671 0 0.000000 149 1 0.000000 0.453655 0 0.000000 150 6 0.000000 0.480570 0 0.000000 151 1 0.000000 0.047691 0 0.000000 152 6 0.000000 -0.449538 0 0.000000 153 1 0.000000 0.129476 0 0.000000 154 1 0.000000 0.134945 0 0.000000 155 6 0.000000 0.482520 0 0.000000 156 1 0.000000 -0.019529 0 0.000000 157 6 0.000000 0.332226 0 0.000000 158 1 0.000000 0.021496 0 0.000000 159 6 0.000000 0.079398 0 0.000000 160 1 0.000000 0.054044 0 0.000000 161 1 0.000000 0.036491 0 0.000000 162 8 0.000000 -0.551492 0 0.000000 163 7 0.000000 -1.043257 0 0.000000 164 1 0.000000 0.421816 0 0.000000 165 1 0.000000 0.437207 0 0.000000 166 6 0.000000 1.087472 0 0.000000 167 7 0.000000 -0.934075 0 0.000000 168 6 0.000000 1.027019 0 0.000000 169 8 0.000000 -0.683894 0 0.000000 170 7 0.000000 -0.422075 0 0.000000 171 6 0.000000 0.279537 0 0.000000 172 1 0.000000 0.171097 0 0.000000 173 6 0.000000 -0.826140 0 0.000000 174 1 0.000000 0.256900 0 0.000000 175 8 0.000000 -0.683360 0 0.000000 176 1 0.000000 0.464971 0 0.000000 177 8 0.000000 -0.725033 0 0.000000 178 1 0.000000 0.454464 0 0.000000 179 6 0.000000 0.603540 0 0.000000 180 1 0.000000 0.031983 0 0.000000 181 6 0.000000 -0.328510 0 0.000000 182 1 0.000000 0.105428 0 0.000000 183 1 0.000000 0.106642 0 0.000000 184 6 0.000000 0.237966 0 0.000000 185 1 0.000000 0.050025 0 0.000000 186 6 0.000000 0.308348 0 0.000000 187 1 0.000000 0.062736 0 0.000000 188 6 0.000000 0.013362 0 0.000000 189 1 0.000000 0.076888 0 0.000000 190 1 0.000000 0.042787 0 0.000000 191 8 0.000000 -0.554583 0 0.000000 192 7 0.000000 -1.055921 0 0.000000 193 1 0.000000 0.426858 0 0.000000 194 1 0.000000 0.442094 0 0.000000 195 6 0.000000 1.088830 0 0.000000 196 7 0.000000 -0.937578 0 0.000000 197 6 0.000000 1.058611 0 0.000000 198 8 0.000000 -0.689462 0 0.000000 199 7 0.000000 -0.510394 0 0.000000 200 6 0.000000 0.277152 0 0.000000 201 1 0.000000 0.181187 0 0.000000 202 6 0.000000 -0.796067 0 0.000000 203 1 0.000000 0.247035 0 0.000000 204 8 0.000000 -0.683712 0 0.000000 205 1 0.000000 0.466772 0 0.000000 206 8 0.000000 -0.725074 0 0.000000 207 1 0.000000 0.454257 0 0.000000 208 6 0.000000 0.552954 0 0.000000 209 1 0.000000 0.044416 0 0.000000 210 6 0.000000 -0.302967 0 0.000000 211 1 0.000000 0.100998 0 0.000000 212 1 0.000000 0.100821 0 0.000000 213 6 0.000000 0.238440 0 0.000000 214 1 0.000000 0.048186 0 0.000000 215 6 0.000000 0.317874 0 0.000000 216 1 0.000000 0.059763 0 0.000000 217 6 0.000000 0.002661 0 0.000000 218 1 0.000000 0.079605 0 0.000000 219 1 0.000000 0.044588 0 0.000000 220 8 0.000000 -0.548110 0 0.000000 221 7 0.000000 -1.054842 0 0.000000 222 1 0.000000 0.426164 0 0.000000 223 1 0.000000 0.442720 0 0.000000 224 6 0.000000 1.097464 0 0.000000 225 7 0.000000 -0.942192 0 0.000000 226 6 0.000000 1.058094 0 0.000000 227 8 0.000000 -0.688569 0 0.000000 228 7 0.000000 -0.503181 0 0.000000 229 6 0.000000 0.313667 0 0.000000 230 1 0.000000 0.171425 0 0.000000 231 6 0.000000 -0.823896 0 0.000000 232 1 0.000000 0.251673 0 0.000000 233 8 0.000000 -0.683519 0 0.000000 234 1 0.000000 0.468223 0 0.000000 235 8 0.000000 -0.732250 0 0.000000 236 1 0.000000 0.456360 0 0.000000 237 6 0.000000 0.612389 0 0.000000 238 1 0.000000 0.027170 0 0.000000 239 6 0.000000 -0.297447 0 0.000000 240 1 0.000000 0.093372 0 0.000000 241 1 0.000000 0.098500 0 0.000000 242 6 0.000000 0.240300 0 0.000000 243 1 0.000000 0.045387 0 0.000000 244 6 0.000000 0.340758 0 0.000000 245 1 0.000000 0.055788 0 0.000000 246 6 0.000000 -0.027691 0 0.000000 247 1 0.000000 0.087464 0 0.000000 248 1 0.000000 0.053536 0 0.000000 249 8 0.000000 -0.568620 0 0.000000 250 7 0.000000 -1.063843 0 0.000000 251 1 0.000000 0.429255 0 0.000000 252 1 0.000000 0.442727 0 0.000000 253 6 0.000000 1.105298 0 0.000000 254 7 0.000000 -0.935301 0 0.000000 255 6 0.000000 1.051645 0 0.000000 256 8 0.000000 -0.688932 0 0.000000 257 7 0.000000 -0.516875 0 0.000000 258 6 0.000000 0.298119 0 0.000000 259 1 0.000000 0.178250 0 0.000000 260 6 0.000000 -0.824768 0 0.000000 261 1 0.000000 0.254707 0 0.000000 262 8 0.000000 -0.699450 0 0.000000 263 1 0.000000 0.469043 0 0.000000 264 8 0.000000 -0.735551 0 0.000000 265 1 0.000000 0.455064 0 0.000000 266 6 0.000000 0.666899 0 0.000000 267 1 0.000000 0.012202 0 0.000000 268 6 0.000000 -0.301195 0 0.000000 269 1 0.000000 0.089419 0 0.000000 270 1 0.000000 0.096256 0 0.000000 271 6 0.000000 0.251888 0 0.000000 272 1 0.000000 0.035088 0 0.000000 273 6 0.000000 0.372945 0 0.000000 274 1 0.000000 0.036030 0 0.000000 275 6 0.000000 0.028050 0 0.000000 276 1 0.000000 0.069051 0 0.000000 277 1 0.000000 0.033975 0 0.000000 278 8 0.000000 -0.582263 0 0.000000 279 7 0.000000 -1.071097 0 0.000000 280 1 0.000000 0.430918 0 0.000000 281 1 0.000000 0.447015 0 0.000000 282 6 0.000000 1.108279 0 0.000000 283 7 0.000000 -0.950175 0 0.000000 284 6 0.000000 1.088122 0 0.000000 285 8 0.000000 -0.695769 0 0.000000 286 7 0.000000 -0.573863 0 0.000000 287 6 0.000000 0.298194 0 0.000000 288 1 0.000000 0.177272 0 0.000000 289 6 0.000000 -0.801888 0 0.000000 290 1 0.000000 0.245542 0 0.000000 291 8 0.000000 -0.685612 0 0.000000 292 1 0.000000 0.469417 0 0.000000 293 8 0.000000 -0.723794 0 0.000000 294 1 0.000000 0.455790 0 0.000000 295 6 0.000000 0.562180 0 0.000000 296 1 0.000000 0.033789 0 0.000000 297 6 0.000000 -0.251883 0 0.000000 298 1 0.000000 0.084603 0 0.000000 299 1 0.000000 0.089122 0 0.000000 300 6 0.000000 0.197583 0 0.000000 301 1 0.000000 0.053798 0 0.000000 302 6 0.000000 0.376258 0 0.000000 303 1 0.000000 0.047077 0 0.000000 304 6 0.000000 -0.036000 0 0.000000 305 1 0.000000 0.086960 0 0.000000 306 1 0.000000 0.054459 0 0.000000 307 8 0.000000 -0.565216 0 0.000000 308 7 0.000000 -1.053554 0 0.000000 309 1 0.000000 0.426897 0 0.000000 310 1 0.000000 0.438826 0 0.000000 311 6 0.000000 1.092376 0 0.000000 312 7 0.000000 -0.930354 0 0.000000 313 6 0.000000 1.032228 0 0.000000 314 8 0.000000 -0.685326 0 0.000000 315 7 0.000000 -0.461957 0 0.000000 316 6 0.000000 0.260784 0 0.000000 317 1 0.000000 0.184738 0 0.000000 318 6 0.000000 -0.802917 0 0.000000 319 1 0.000000 0.249729 0 0.000000 320 8 0.000000 -0.686872 0 0.000000 321 1 0.000000 0.475676 0 0.000000 322 8 0.000000 -0.723547 0 0.000000 323 1 0.000000 0.457651 0 0.000000 324 6 0.000000 0.542680 0 0.000000 325 1 0.000000 0.045589 0 0.000000 326 6 0.000000 -0.299081 0 0.000000 327 1 0.000000 0.100128 0 0.000000 328 1 0.000000 0.106632 0 0.000000 329 6 0.000000 0.197492 0 0.000000 330 1 0.000000 0.058405 0 0.000000 331 6 0.000000 0.398334 0 0.000000 332 1 0.000000 0.044425 0 0.000000 333 6 0.000000 -0.074410 0 0.000000 334 1 0.000000 0.097474 0 0.000000 335 1 0.000000 0.063258 0 0.000000 336 8 0.000000 -0.560782 0 0.000000 337 7 0.000000 -1.057454 0 0.000000 338 1 0.000000 0.428070 0 0.000000 339 1 0.000000 0.439150 0 0.000000 340 6 0.000000 1.108666 0 0.000000 341 7 0.000000 -0.937288 0 0.000000 342 6 0.000000 1.037284 0 0.000000 343 8 0.000000 -0.683532 0 0.000000 344 7 0.000000 -0.476420 0 0.000000 345 6 0.000000 0.292281 0 0.000000 346 1 0.000000 0.179077 0 0.000000 347 6 0.000000 -0.825495 0 0.000000 348 1 0.000000 0.252609 0 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 9.013 The residual sum of squares (chipot) 0.026 The std err of estimate (sqrt(chipot/N)) 0.00465 ESP relative RMS (SQRT(chipot/ssvpot)) 0.05341