----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- Resp charges for organic molecule ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 1 iqopt = 0 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00050000 wtmol(1) = 1.000000 subtitle: Resp charges for organic molecule ich = 0 iuniq = 57 1 1 0 2 8 0 3 8 0 4 6 0 5 1 0 6 6 0 7 6 0 8 6 0 9 1 0 10 1 0 11 1 0 12 6 0 13 8 0 14 1 0 15 1 0 16 6 0 17 1 0 18 1 0 19 6 0 20 1 0 21 1 0 22 6 0 23 1 0 24 1 0 25 1 0 26 6 0 27 1 0 28 6 0 29 1 0 30 1 0 31 6 0 32 1 0 33 1 0 34 6 0 35 1 0 36 1 0 37 6 0 38 1 0 39 1 0 40 6 0 41 1 0 42 1 0 43 6 0 44 1 0 45 6 0 46 1 0 47 6 0 48 1 0 49 1 0 50 1 0 51 1 0 52 1 0 53 1 0 54 8 0 55 1 0 56 1 0 57 1 0 ---------------------------------------------------------------------------- ATOM COORDINATES CHARGE X Y Z ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Charge on the molecule(ich) = 0 Total number of atoms (iuniq) = 57 Weight factor on initial charge restraints(qwt)= 0.50000D-03 there are 1 charge constraints: 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 41 1 42 1 43 1 44 1 45 1 46 1 47 1 48 1 49 1 50 1 51 1 52 1 53 1 54 1 55 1 56 1 57 1 Reading esp"s for molecule 1 total number of atoms = 57 total number of esp points = 7272 center X Y Z 1 -0.2209091E+01 0.1309600E+02 -0.6498178E+01 2 -0.1612660E+01 0.1024720E+02 -0.4149428E+01 3 0.2541739E+01 0.1197018E+02 -0.6994373E+01 4 -0.1236751E+01 0.1280512E+02 -0.4722809E+01 5 0.4190386E+01 0.1253290E+02 -0.7402668E+01 6 -0.1364363E+01 0.6725908E+01 -0.1433472E+01 7 -0.3710033E-01 0.9063459E+01 -0.2391051E+01 8 0.1513571E+01 0.1354263E+02 -0.5124343E+01 9 0.3711648E+00 0.1027362E+02 -0.7851021E+00 10 -0.4467193E+01 0.1381211E+02 -0.2534287E+01 11 0.1561186E+01 0.1550903E+02 -0.5696313E+01 12 -0.2521004E+01 0.1443756E+02 -0.2723539E+01 13 -0.2404827E+01 0.1696079E+02 -0.3486406E+01 14 -0.2783540E+01 0.1855639E+02 0.1253376E-01 15 0.2575734E+01 0.1337885E+02 -0.3370272E+01 16 -0.3618346E+01 0.1865844E+02 -0.1867893E+01 17 -0.1357765E+01 0.2173541E+02 -0.3140959E+01 18 -0.1617501E+01 0.1420632E+02 -0.8889403E+00 19 -0.3356438E+01 0.2130833E+02 -0.2938978E+01 20 -0.3835927E+01 0.2325719E+02 0.6007602E+00 21 -0.5605104E+01 0.1815111E+02 -0.1681474E+01 22 -0.4637515E+01 0.2330948E+02 -0.1293651E+01 23 -0.2384970E+01 0.2644202E+02 -0.2566647E+01 24 -0.4158999E+01 0.2132803E+02 -0.4828739E+01 25 -0.4857910E+01 0.2793751E+02 0.1170462E+01 26 -0.4379830E+01 0.2598373E+02 -0.2360863E+01 27 -0.6633146E+01 0.2285312E+02 -0.1087546E+01 28 -0.5658980E+01 0.2799351E+02 -0.7239255E+00 29 -0.3407295E+01 0.3112850E+02 -0.1995780E+01 30 -0.5880705E+01 0.3262292E+02 0.1740899E+01 31 -0.5402086E+01 0.3066826E+02 -0.1789930E+01 32 -0.5180758E+01 0.2603737E+02 -0.4254767E+01 33 -0.4429908E+01 0.3581426E+02 -0.1425088E+01 34 -0.6681406E+01 0.3267888E+02 -0.1536501E+00 35 -0.6903459E+01 0.3730870E+02 0.2311439E+01 36 -0.7653696E+01 0.2753309E+02 -0.5181454E+00 37 -0.6424680E+01 0.3535381E+02 -0.1219317E+01 38 -0.5452977E+01 0.4050178E+02 -0.8541409E+00 39 -0.7926190E+01 0.4199873E+02 0.2879661E+01 40 -0.7704066E+01 0.3736455E+02 0.4168097E+00 41 -0.6202826E+01 0.3072391E+02 -0.3684350E+01 42 -0.8676160E+01 0.3221844E+02 0.5213662E-01 43 -0.7447552E+01 0.4003939E+02 -0.6483953E+00 44 -0.6487551E+01 0.4525692E+02 -0.2574963E+00 45 -0.8726336E+01 0.4205150E+02 0.9863581E+00 46 -0.7225316E+01 0.3540972E+02 -0.3113831E+01 47 -0.8461686E+01 0.4471815E+02 -0.9027786E-01 48 -0.9698904E+01 0.3690422E+02 0.6225453E+00 49 -0.9386987E+01 0.4610119E+02 0.1110030E+01 50 -0.8248443E+01 0.4009728E+02 -0.2543018E+01 51 -0.1072048E+02 0.4159445E+02 0.1191407E+01 52 -0.9303019E+01 0.4484956E+02 -0.1958509E+01 53 0.1738596E+01 0.8538733E+01 -0.3274076E+01 54 -0.3344975E+01 0.7469335E+01 0.1627029E+00 55 -0.1087746E-01 0.5557298E+01 -0.4146056E+00 56 -0.2061825E+01 0.5653153E+01 -0.3037978E+01 57 -0.4426008E+01 0.6078258E+01 0.4710952E+00 Initial ssvpot = 0.817 Number of unique UNfrozen centers= 57 Non-linear optimization requested. qchnge = 0.2588285584E-01 qchnge = 0.3039070408E-02 qchnge = 0.6090565065E-03 qchnge = 0.1649524047E-03 qchnge = 0.4761092409E-04 qchnge = 0.1399873086E-04 qchnge = 0.4144832247E-05 qchnge = 0.1230988262E-05 qchnge = 0.3661163218E-06 Convergence in 8 iterations Resp charges for organic molecule Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 1 0.000000 0.115041 0 0.000000 2 8 0.000000 -0.373421 0 0.001293 3 8 0.000000 -0.675476 0 0.000732 4 6 0.000000 0.095656 0 0.003613 5 1 0.000000 0.430484 0 0.000000 6 6 0.000000 0.152202 0 0.002746 7 6 0.000000 0.085894 0 0.003793 8 6 0.000000 0.213377 0 0.002122 9 1 0.000000 0.093008 0 0.000000 10 1 0.000000 0.088613 0 0.000000 11 1 0.000000 0.019548 0 0.000000 12 6 0.000000 0.006993 0 0.004988 13 8 0.000000 -0.406511 0 0.001194 14 1 0.000000 0.014724 0 0.000000 15 1 0.000000 0.001786 0 0.000000 16 6 0.000000 0.120263 0 0.003197 17 1 0.000000 0.002367 0 0.000000 18 1 0.000000 0.078022 0 0.000000 19 6 0.000000 0.056198 0 0.004359 20 1 0.000000 -0.012506 0 0.000000 21 1 0.000000 0.023991 0 0.000000 22 6 0.000000 0.017535 0 0.004925 23 1 0.000000 -0.018980 0 0.000000 24 1 0.000000 0.002855 0 0.000000 25 1 0.000000 -0.017029 0 0.000000 26 6 0.000000 0.033983 0 0.004734 27 1 0.000000 -0.014200 0 0.000000 28 6 0.000000 0.042419 0 0.004603 29 1 0.000000 -0.012153 0 0.000000 30 1 0.000000 -0.014664 0 0.000000 31 6 0.000000 0.014962 0 0.004945 32 1 0.000000 -0.014177 0 0.000000 33 1 0.000000 -0.022112 0 0.000000 34 6 0.000000 0.036783 0 0.004693 35 1 0.000000 -0.009428 0 0.000000 36 1 0.000000 -0.017783 0 0.000000 37 6 0.000000 0.058324 0 0.004319 38 1 0.000000 -0.008731 0 0.000000 39 1 0.000000 -0.025220 0 0.000000 40 6 0.000000 -0.015735 0 0.004939 41 1 0.000000 -0.011286 0 0.000000 42 1 0.000000 -0.015781 0 0.000000 43 6 0.000000 0.024418 0 0.004857 44 1 0.000000 0.058148 0 0.000000 45 6 0.000000 0.156327 0 0.002694 46 1 0.000000 -0.020250 0 0.000000 47 6 0.000000 -0.274212 0 0.001713 48 1 0.000000 -0.010589 0 0.000000 49 1 0.000000 0.063766 0 0.000000 50 1 0.000000 -0.006606 0 0.000000 51 1 0.000000 -0.027314 0 0.000000 52 1 0.000000 0.059273 0 0.000000 53 1 0.000000 0.042643 0 0.000000 54 8 0.000000 -0.698201 0 0.000709 55 1 0.000000 0.017168 0 0.000000 56 1 0.000000 0.049030 0 0.000000 57 1 0.000000 0.446563 0 0.000000 Sum over the calculated charges: -0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.817 The residual sum of squares (chipot) 0.018 The std err of estimate (sqrt(chipot/N)) 0.00156 ESP relative RMS (SQRT(chipot/ssvpot)) 0.14698 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 1.19936 Y = 0.33058 Z = 1.58836 Dipole Moment (Debye)= 2.01759 Quadrupole (Debye*Angst.): Qxx = 8.55115 QYY = 29.81711 QZZ = -38.36826 Qxy = 6.90185 QXZ = -37.42963 QYZ = 0.55016