----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1 project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 10 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00100000 %RESP-I-MULT_MOL, multiple-molecule run of 10 molecules Reading input for molecule 1 weight: 1.000 Methylammonium Total charge (ich): 1 Number of centers: 8 1 6 -1 2 1 -1 3 1 -1 4 1 -1 5 7 -1 6 1 -1 7 1 -1 8 1 -1 Reading input for molecule 2 weight: 1.000 Methylammonium Total charge (ich): 1 Number of centers: 8 9 6 -1 10 1 -1 11 1 -1 12 1 -1 13 7 -1 14 1 -1 15 1 -1 16 1 -1 Reading input for molecule 3 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 17 6 -1 18 1 -1 19 1 -1 20 1 -1 21 6 -1 22 8 -1 23 7 -1 24 1 -1 25 6 -1 26 6 0 27 1 0 28 1 11 29 1 11 30 6 10 31 1 11 32 1 11 33 1 11 34 6 -1 35 8 -1 36 7 -1 37 1 -1 38 6 -1 39 1 -1 40 1 -1 41 1 -1 Reading input for molecule 4 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 42 6 -1 43 1 -1 44 1 -1 45 1 -1 46 6 -1 47 8 -1 48 7 -1 49 1 -1 50 6 -1 51 6 0 52 1 0 53 1 11 54 1 11 55 6 10 56 1 11 57 1 11 58 1 11 59 6 -1 60 8 -1 61 7 -1 62 1 -1 63 6 -1 64 1 -1 65 1 -1 66 1 -1 Reading input for molecule 5 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 67 6 -1 68 1 -1 69 1 -1 70 1 -1 71 6 -1 72 8 -1 73 7 -1 74 1 -1 75 6 -1 76 6 0 77 1 0 78 1 11 79 1 11 80 6 10 81 1 11 82 1 11 83 1 11 84 6 -1 85 8 -1 86 7 -1 87 1 -1 88 6 -1 89 1 -1 90 1 -1 91 1 -1 Reading input for molecule 6 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 92 6 -1 93 1 -1 94 1 -1 95 1 -1 96 6 -1 97 8 -1 98 7 -1 99 1 -1 100 6 -1 101 6 0 102 1 0 103 1 11 104 1 11 105 6 10 106 1 11 107 1 11 108 1 11 109 6 -1 110 8 -1 111 7 -1 112 1 -1 113 6 -1 114 1 -1 115 1 -1 116 1 -1 Reading input for molecule 7 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 117 6 -1 118 1 -1 119 1 -1 120 1 -1 121 6 -1 122 8 -1 123 7 -1 124 1 -1 125 6 -1 126 6 0 127 1 0 128 1 11 129 1 11 130 6 10 131 1 11 132 1 11 133 1 11 134 6 -1 135 8 -1 136 7 -1 137 1 -1 138 6 -1 139 1 -1 140 1 -1 141 1 -1 Reading input for molecule 8 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 142 6 -1 143 1 -1 144 1 -1 145 1 -1 146 6 -1 147 8 -1 148 7 -1 149 1 -1 150 6 -1 151 6 0 152 1 0 153 1 11 154 1 11 155 6 10 156 1 11 157 1 11 158 1 11 159 6 -1 160 8 -1 161 7 -1 162 1 -1 163 6 -1 164 1 -1 165 1 -1 166 1 -1 Reading input for molecule 9 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 167 6 -1 168 1 -1 169 1 -1 170 1 -1 171 6 -1 172 8 -1 173 7 -1 174 1 -1 175 6 -1 176 6 0 177 1 0 178 1 11 179 1 11 180 6 10 181 1 11 182 1 11 183 1 11 184 6 -1 185 8 -1 186 7 -1 187 1 -1 188 6 -1 189 1 -1 190 1 -1 191 1 -1 Reading input for molecule 10 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 192 6 -1 193 1 -1 194 1 -1 195 1 -1 196 6 -1 197 8 -1 198 7 -1 199 1 -1 200 6 -1 201 6 0 202 1 0 203 1 11 204 1 11 205 6 10 206 1 11 207 1 11 208 1 11 209 6 -1 210 8 -1 211 7 -1 212 1 -1 213 6 -1 214 1 -1 215 1 -1 216 1 -1 since IQOPT=1, 216 new q0 values will be read in from file ESP.Q0 (unit 3) -------------------------------- reading mult_mol constraint info -------------------------------- 3 10 4 10 5 10 6 10 7 10 8 10 9 10 10 10 3 11 4 11 5 11 6 11 7 11 8 11 9 11 10 11 -------------------- Atom Ivary -------------------- 6 -1 1 -1 1 -1 1 -1 7 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 7 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 0 1 0 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 1 -1 1 -1 1 -1 6 -1 8 -1 7 -1 1 -1 6 -1 6 26 1 27 1 27 1 27 6 26 1 27 1 27 1 27 6 -1 8 -1 7 -1 1 -1 6 -1 1 -1 1 -1 1 -1 ---------------------------------------------------------------------------- Total number of atoms = 216 Weight factor on initial charge restraints= 0.001000 There are 10 charge constraints Reading esp"s for molecule 1 total number of atoms = 8 total number of esp points = 469 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.6343394E+00 0.9679384E+00 0.1676519E+01 3 -0.6343394E+00 0.9679384E+00 -0.1676519E+01 4 -0.6343376E+00 -0.1935879E+01 0.0000000E+00 5 0.2848524E+01 0.0000000E+00 0.0000000E+00 6 0.3551791E+01 -0.8886795E+00 -0.1539240E+01 7 0.3551791E+01 0.1777361E+01 0.0000000E+00 8 0.3551791E+01 -0.8886814E+00 0.1539238E+01 Reading esp"s for molecule 2 total number of atoms = 8 total number of esp points = 464 center X Y Z 1 0.2959483E+01 0.2648715E+01 0.0000000E+00 2 0.2292831E+01 0.3594688E+01 -0.1676519E+01 3 0.2292829E+01 0.3594688E+01 0.1676519E+01 4 0.4992960E+01 0.2526297E+01 0.0000000E+00 5 0.1911439E+01 0.0000000E+00 0.0000000E+00 6 0.2479031E+01 -0.9809039E+00 0.1539240E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 0.2479033E+01 -0.9809057E+00 -0.1539238E+01 Reading esp"s for molecule 3 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 0.6291503E+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 4 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 5 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 6 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 7 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 8 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 9 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 10 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 = 30.811 Number of unique UNfrozen centers= 2 Non-linear optimization requested. qchnge = 0.2299946270E-01 qchnge = 0.5412092184E-03 qchnge = 0.4088321272E-04 qchnge = 0.3306635598E-05 Convergence in 3 iterations Dimethylalanine-dipeptide Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 -0.311969 -0.311969 -1 0.003052 2 1 0.177672 0.177672 -1 0.000000 3 1 0.177672 0.177672 -1 0.000000 4 1 0.177942 0.177942 -1 0.000000 5 7 0.043331 0.043331 -1 0.009176 6 1 0.245117 0.245117 -1 0.000000 7 1 0.245117 0.245117 -1 0.000000 8 1 0.245117 0.245117 -1 0.000000 9 6 -0.311969 -0.311969 -1 0.003052 10 1 0.177672 0.177672 -1 0.000000 11 1 0.177672 0.177672 -1 0.000000 12 1 0.177942 0.177942 -1 0.000000 13 7 0.043331 0.043331 -1 0.009176 14 1 0.245117 0.245117 -1 0.000000 15 1 0.245117 0.245117 -1 0.000000 16 1 0.245117 0.245117 -1 0.000000 17 6 -0.368962 -0.368962 -1 0.002616 18 1 0.099049 0.099049 -1 0.000000 19 1 0.105865 0.105865 -1 0.000000 20 1 0.102991 0.102991 -1 0.000000 21 6 0.784369 0.784369 -1 0.001265 22 8 -0.590224 -0.590224 -1 0.001670 23 7 -0.669706 -0.669706 -1 0.001477 24 1 0.315300 0.315300 -1 0.000000 25 6 0.222253 0.222253 -1 0.004103 26 6 -0.273410 -0.296340 0 0.003196 27 1 0.106237 0.091274 0 0.000000 28 1 0.049902 0.091274 27 0.000000 29 1 0.087874 0.091274 27 0.000000 30 6 -0.236877 -0.296340 26 0.003196 31 1 0.067115 0.091274 27 0.000000 32 1 0.077770 0.091274 27 0.000000 33 1 0.076353 0.091274 27 0.000000 34 6 0.616300 0.616300 -1 0.001602 35 8 -0.572200 -0.572200 -1 0.001722 36 7 -0.330078 -0.330078 -1 0.002899 37 1 0.235175 0.235175 -1 0.000000 38 6 -0.274675 -0.274675 -1 0.003421 39 1 0.134779 0.134779 -1 0.000000 40 1 0.119547 0.119547 -1 0.000000 41 1 0.115252 0.115252 -1 0.000000 42 6 -0.368962 -0.368962 -1 0.002616 43 1 0.099049 0.099049 -1 0.000000 44 1 0.105865 0.105865 -1 0.000000 45 1 0.102991 0.102991 -1 0.000000 46 6 0.784369 0.784369 -1 0.001265 47 8 -0.590224 -0.590224 -1 0.001670 48 7 -0.669706 -0.669706 -1 0.001477 49 1 0.315300 0.315300 -1 0.000000 50 6 0.222253 0.222253 -1 0.004103 51 6 -0.273410 -0.296340 26 0.003196 52 1 0.106237 0.091274 27 0.000000 53 1 0.049902 0.091274 27 0.000000 54 1 0.087874 0.091274 27 0.000000 55 6 -0.236877 -0.296340 26 0.003196 56 1 0.067115 0.091274 27 0.000000 57 1 0.077770 0.091274 27 0.000000 58 1 0.076353 0.091274 27 0.000000 59 6 0.616300 0.616300 -1 0.001602 60 8 -0.572200 -0.572200 -1 0.001722 61 7 -0.330078 -0.330078 -1 0.002899 62 1 0.235175 0.235175 -1 0.000000 63 6 -0.274675 -0.274675 -1 0.003421 64 1 0.134779 0.134779 -1 0.000000 65 1 0.119547 0.119547 -1 0.000000 66 1 0.115252 0.115252 -1 0.000000 67 6 -0.368962 -0.368962 -1 0.002616 68 1 0.099049 0.099049 -1 0.000000 69 1 0.105865 0.105865 -1 0.000000 70 1 0.102991 0.102991 -1 0.000000 71 6 0.784369 0.784369 -1 0.001265 72 8 -0.590224 -0.590224 -1 0.001670 73 7 -0.669706 -0.669706 -1 0.001477 74 1 0.315300 0.315300 -1 0.000000 75 6 0.222253 0.222253 -1 0.004103 76 6 -0.273410 -0.296340 26 0.003196 77 1 0.106237 0.091274 27 0.000000 78 1 0.049902 0.091274 27 0.000000 79 1 0.087874 0.091274 27 0.000000 80 6 -0.236877 -0.296340 26 0.003196 81 1 0.067115 0.091274 27 0.000000 82 1 0.077770 0.091274 27 0.000000 83 1 0.076353 0.091274 27 0.000000 84 6 0.616300 0.616300 -1 0.001602 85 8 -0.572200 -0.572200 -1 0.001722 86 7 -0.330078 -0.330078 -1 0.002899 87 1 0.235175 0.235175 -1 0.000000 88 6 -0.274675 -0.274675 -1 0.003421 89 1 0.134779 0.134779 -1 0.000000 90 1 0.119547 0.119547 -1 0.000000 91 1 0.115252 0.115252 -1 0.000000 92 6 -0.368962 -0.368962 -1 0.002616 93 1 0.099049 0.099049 -1 0.000000 94 1 0.105865 0.105865 -1 0.000000 95 1 0.102991 0.102991 -1 0.000000 96 6 0.784369 0.784369 -1 0.001265 97 8 -0.590224 -0.590224 -1 0.001670 98 7 -0.669706 -0.669706 -1 0.001477 99 1 0.315300 0.315300 -1 0.000000 100 6 0.222253 0.222253 -1 0.004103 101 6 -0.273410 -0.296340 26 0.003196 102 1 0.106237 0.091274 27 0.000000 103 1 0.049902 0.091274 27 0.000000 104 1 0.087874 0.091274 27 0.000000 105 6 -0.236877 -0.296340 26 0.003196 106 1 0.067115 0.091274 27 0.000000 107 1 0.077770 0.091274 27 0.000000 108 1 0.076353 0.091274 27 0.000000 109 6 0.616300 0.616300 -1 0.001602 110 8 -0.572200 -0.572200 -1 0.001722 111 7 -0.330078 -0.330078 -1 0.002899 112 1 0.235175 0.235175 -1 0.000000 113 6 -0.274675 -0.274675 -1 0.003421 114 1 0.134779 0.134779 -1 0.000000 115 1 0.119547 0.119547 -1 0.000000 116 1 0.115252 0.115252 -1 0.000000 117 6 -0.368962 -0.368962 -1 0.002616 118 1 0.099049 0.099049 -1 0.000000 119 1 0.105865 0.105865 -1 0.000000 120 1 0.102991 0.102991 -1 0.000000 121 6 0.784369 0.784369 -1 0.001265 122 8 -0.590224 -0.590224 -1 0.001670 123 7 -0.669706 -0.669706 -1 0.001477 124 1 0.315300 0.315300 -1 0.000000 125 6 0.222253 0.222253 -1 0.004103 126 6 -0.273410 -0.296340 26 0.003196 127 1 0.106237 0.091274 27 0.000000 128 1 0.049902 0.091274 27 0.000000 129 1 0.087874 0.091274 27 0.000000 130 6 -0.236877 -0.296340 26 0.003196 131 1 0.067115 0.091274 27 0.000000 132 1 0.077770 0.091274 27 0.000000 133 1 0.076353 0.091274 27 0.000000 134 6 0.616300 0.616300 -1 0.001602 135 8 -0.572200 -0.572200 -1 0.001722 136 7 -0.330078 -0.330078 -1 0.002899 137 1 0.235175 0.235175 -1 0.000000 138 6 -0.274675 -0.274675 -1 0.003421 139 1 0.134779 0.134779 -1 0.000000 140 1 0.119547 0.119547 -1 0.000000 141 1 0.115252 0.115252 -1 0.000000 142 6 -0.368962 -0.368962 -1 0.002616 143 1 0.099049 0.099049 -1 0.000000 144 1 0.105865 0.105865 -1 0.000000 145 1 0.102991 0.102991 -1 0.000000 146 6 0.784369 0.784369 -1 0.001265 147 8 -0.590224 -0.590224 -1 0.001670 148 7 -0.669706 -0.669706 -1 0.001477 149 1 0.315300 0.315300 -1 0.000000 150 6 0.222253 0.222253 -1 0.004103 151 6 -0.273410 -0.296340 26 0.003196 152 1 0.106237 0.091274 27 0.000000 153 1 0.049902 0.091274 27 0.000000 154 1 0.087874 0.091274 27 0.000000 155 6 -0.236877 -0.296340 26 0.003196 156 1 0.067115 0.091274 27 0.000000 157 1 0.077770 0.091274 27 0.000000 158 1 0.076353 0.091274 27 0.000000 159 6 0.616300 0.616300 -1 0.001602 160 8 -0.572200 -0.572200 -1 0.001722 161 7 -0.330078 -0.330078 -1 0.002899 162 1 0.235175 0.235175 -1 0.000000 163 6 -0.274675 -0.274675 -1 0.003421 164 1 0.134779 0.134779 -1 0.000000 165 1 0.119547 0.119547 -1 0.000000 166 1 0.115252 0.115252 -1 0.000000 167 6 -0.368962 -0.368962 -1 0.002616 168 1 0.099049 0.099049 -1 0.000000 169 1 0.105865 0.105865 -1 0.000000 170 1 0.102991 0.102991 -1 0.000000 171 6 0.784369 0.784369 -1 0.001265 172 8 -0.590224 -0.590224 -1 0.001670 173 7 -0.669706 -0.669706 -1 0.001477 174 1 0.315300 0.315300 -1 0.000000 175 6 0.222253 0.222253 -1 0.004103 176 6 -0.273410 -0.296340 26 0.003196 177 1 0.106237 0.091274 27 0.000000 178 1 0.049902 0.091274 27 0.000000 179 1 0.087874 0.091274 27 0.000000 180 6 -0.236877 -0.296340 26 0.003196 181 1 0.067115 0.091274 27 0.000000 182 1 0.077770 0.091274 27 0.000000 183 1 0.076353 0.091274 27 0.000000 184 6 0.616300 0.616300 -1 0.001602 185 8 -0.572200 -0.572200 -1 0.001722 186 7 -0.330078 -0.330078 -1 0.002899 187 1 0.235175 0.235175 -1 0.000000 188 6 -0.274675 -0.274675 -1 0.003421 189 1 0.134779 0.134779 -1 0.000000 190 1 0.119547 0.119547 -1 0.000000 191 1 0.115252 0.115252 -1 0.000000 192 6 -0.368962 -0.368962 -1 0.002616 193 1 0.099049 0.099049 -1 0.000000 194 1 0.105865 0.105865 -1 0.000000 195 1 0.102991 0.102991 -1 0.000000 196 6 0.784369 0.784369 -1 0.001265 197 8 -0.590224 -0.590224 -1 0.001670 198 7 -0.669706 -0.669706 -1 0.001477 199 1 0.315300 0.315300 -1 0.000000 200 6 0.222253 0.222253 -1 0.004103 201 6 -0.273410 -0.296340 26 0.003196 202 1 0.106237 0.091274 27 0.000000 203 1 0.049902 0.091274 27 0.000000 204 1 0.087874 0.091274 27 0.000000 205 6 -0.236877 -0.296340 26 0.003196 206 1 0.067115 0.091274 27 0.000000 207 1 0.077770 0.091274 27 0.000000 208 1 0.076353 0.091274 27 0.000000 209 6 0.616300 0.616300 -1 0.001602 210 8 -0.572200 -0.572200 -1 0.001722 211 7 -0.330078 -0.330078 -1 0.002899 212 1 0.235175 0.235175 -1 0.000000 213 6 -0.274675 -0.274675 -1 0.003421 214 1 0.134779 0.134779 -1 0.000000 215 1 0.119547 0.119547 -1 0.000000 216 1 0.115252 0.115252 -1 0.000000 Sum over the calculated charges: 2.000 Statistics of the fitting: The initial sum of squares (ssvpot) 30.811 The residual sum of squares (chipot) 0.056 The std err of estimate (sqrt(chipot/N)) 0.00738 ESP relative RMS (SQRT(chipot/ssvpot)) 0.04256