----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- Resp charges for organic molecule ----------------------------------------------- inopt = 0 ioutopt = 2 nmol = 1 iqopt = 0 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00050000 wtmol(1) = 1.000000 subtitle: Resp charges for organic molecule ich = -2 iuniq = 27 1 15 0 2 8 0 3 8 2 4 8 2 5 6 0 6 8 0 7 6 0 8 8 0 9 6 0 10 8 0 11 6 0 12 8 0 13 6 0 14 8 0 15 6 0 16 8 0 17 1 0 18 1 0 19 1 0 20 1 0 21 1 0 22 1 0 23 1 0 24 1 0 25 1 0 26 1 0 27 1 0 ---------------------------------------------------------------------------- ATOM COORDINATES CHARGE X Y Z ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Charge on the molecule(ich) = -2 Total number of atoms (iuniq) = 27 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 Reading esp"s for molecule 1 total number of atoms = 27 total number of esp points = 64809 center X Y Z 1 -0.6926296E+01 0.1468544E+00 -0.5376082E-01 2 -0.7235574E+01 -0.2383050E+01 -0.1446039E+01 3 -0.8169894E+01 0.2425297E+01 -0.1341481E+01 4 -0.7286258E+01 -0.1734768E-02 0.2823483E+01 5 0.3833035E+01 0.2830001E+01 -0.4926761E+00 6 0.4361334E+01 0.5238581E+01 0.4391043E+00 7 0.5884010E+01 0.1005756E+01 0.4027800E+00 8 0.8255958E+01 0.1703911E+01 -0.6391942E+00 9 0.5159143E+01 -0.1667283E+01 -0.4146928E+00 10 0.7015511E+01 -0.3393719E+01 0.5608461E+00 11 0.2518234E+01 -0.2379246E+01 0.5131400E+00 12 0.1791536E+01 -0.4785300E+01 -0.4486191E+00 13 0.6138718E+00 -0.3745248E+00 -0.3779924E+00 14 0.1457192E+01 0.2051572E+01 0.4979145E+00 15 -0.2039986E+01 -0.8245026E+00 0.6365844E+00 16 -0.3752280E+01 0.8954315E+00 -0.4376927E+00 17 0.3746357E+01 0.2826286E+01 -0.2577945E+01 18 0.5932649E+01 0.1097623E+01 0.2481806E+01 19 0.5163701E+01 -0.1743329E+01 -0.2488520E+01 20 0.2525649E+01 -0.2403414E+01 0.2595089E+01 21 0.5497912E+00 -0.3808138E+00 -0.2460380E+01 22 -0.2568941E+01 -0.2780698E+01 0.1820260E+00 23 -0.1988733E+01 -0.6564171E+00 0.2714686E+01 24 0.9366038E+01 0.2778785E+00 -0.2953491E+00 25 0.3129292E+01 0.6391225E+01 -0.2856226E+00 26 0.7633529E+01 -0.4419634E+01 -0.8233253E+00 27 0.3095052E+01 -0.5960602E+01 0.9450709E-01 Initial ssvpot = 2763.071 Number of unique UNfrozen centers= 25 Non-linear optimization requested. qchnge = 0.1060610715 qchnge = 0.3209036048E-03 qchnge = 0.4414007572E-05 qchnge = 0.1037713655E-06 Convergence in 3 iterations Resp charges for organic molecule Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 15 0.000000 1.304538 0 0.000382 2 8 0.000000 -0.937716 0 0.000530 3 8 0.000000 -0.937716 2 0.000530 4 8 0.000000 -0.937716 2 0.000530 5 6 0.000000 0.518773 0 0.000946 6 8 0.000000 -0.705468 0 0.000702 7 6 0.000000 0.238018 0 0.001937 8 8 0.000000 -0.710723 0 0.000697 9 6 0.000000 0.245035 0 0.001889 10 8 0.000000 -0.734824 0 0.000674 11 6 0.000000 0.104696 0 0.003454 12 8 0.000000 -0.655548 0 0.000754 13 6 0.000000 0.210369 0 0.002147 14 8 0.000000 -0.525282 0 0.000935 15 6 0.000000 0.290036 0 0.001630 16 8 0.000000 -0.585897 0 0.000841 17 1 0.000000 -0.020443 0 0.000000 18 1 0.000000 0.070364 0 0.000000 19 1 0.000000 -0.004544 0 0.000000 20 1 0.000000 0.044265 0 0.000000 21 1 0.000000 0.042389 0 0.000000 22 1 0.000000 0.010003 0 0.000000 23 1 0.000000 -0.013633 0 0.000000 24 1 0.000000 0.405589 0 0.000000 25 1 0.000000 0.452805 0 0.000000 26 1 0.000000 0.428331 0 0.000000 27 1 0.000000 0.404301 0 0.000000 Sum over the calculated charges: -2.000 Statistics of the fitting: The initial sum of squares (ssvpot) 2763.071 The residual sum of squares (chipot) 0.061 The std err of estimate (sqrt(chipot/N)) 0.00097 ESP relative RMS (SQRT(chipot/ssvpot)) 0.00470 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 33.16142 Y = -3.56585 Z = -1.35859 Dipole Moment (Debye)= 33.38024 Quadrupole (Debye*Angst.): Qxx =-274.34968 QYY = 136.53682 QZZ = 137.81286 Qxy = 146.49417 QXZ = 159.29403 QYZ = 174.92147