----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1A project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 4 iqopt = 1 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00050000 %RESP-I-MULT_MOL, multiple-molecule run of 4 molecules Reading input for molecule 1 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 1 6 0 2 1 0 3 1 0 4 1 0 5 8 0 6 15 0 7 8 0 8 8 7 9 8 0 10 6 0 11 1 0 12 1 0 13 1 0 Reading input for molecule 2 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 14 6 0 15 1 0 16 1 0 17 1 0 18 8 0 19 15 0 20 8 0 21 8 7 22 8 0 23 6 0 24 1 0 25 1 0 26 1 0 Reading input for molecule 3 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 27 6 0 28 1 0 29 1 0 30 1 0 31 8 0 32 15 0 33 8 0 34 8 7 35 8 0 36 6 0 37 1 0 38 1 0 39 1 0 Reading input for molecule 4 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 40 6 0 41 1 0 42 1 0 43 1 0 44 8 0 45 15 0 46 8 0 47 8 7 48 8 0 49 6 0 50 1 0 51 1 0 52 1 0 Iqopt =1: all q0 values will be set to 0 -------------------------------- reading mult_mol constraint info -------------------------------- 1 1 2 1 3 1 4 1 1 2 2 2 3 2 4 2 1 3 2 3 3 3 4 3 1 4 2 4 3 4 4 4 1 5 2 5 3 5 4 5 1 6 2 6 3 6 4 6 1 7 2 7 3 7 4 7 1 9 2 9 3 9 4 9 1 10 2 10 3 10 4 10 1 11 2 11 3 11 4 11 1 12 2 12 3 12 4 12 1 13 2 13 3 13 4 13 -------------------- Atom Ivary -------------------- 6 0 1 0 1 0 1 0 8 0 15 0 8 0 8 7 8 0 6 0 1 0 1 0 1 0 6 1 1 2 1 3 1 4 8 5 15 6 8 7 8 7 8 9 6 10 1 11 1 12 1 13 6 1 1 2 1 3 1 4 8 5 15 6 8 7 8 7 8 9 6 10 1 11 1 12 1 13 6 1 1 2 1 3 1 4 8 5 15 6 8 7 8 7 8 9 6 10 1 11 1 12 1 13 ---------------------------------------------------------------------------- Total number of atoms = 52 Weight factor on initial charge restraints= 0.000500 There are 4 charge constraints Reading esp"s for molecule 1 total number of atoms = 13 total number of esp points = 756 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1601964E+01 0.2244752E+00 0.1265317E+01 3 -0.9785065E-01 -0.1836847E+01 -0.8971435E+00 4 -0.1178766E+00 0.1439243E+01 -0.1461007E+01 5 0.2194708E+01 0.2535342E+00 0.1431879E+01 6 0.4935866E+01 0.0000000E+00 0.0000000E+00 7 0.4716312E+01 -0.1914009E+01 -0.2002096E+01 8 0.6862401E+01 -0.9811835E-02 0.2002094E+01 9 0.5010385E+01 0.2751849E+01 -0.1431879E+01 10 0.5523331E+01 0.4900781E+01 0.0000000E+00 11 0.4108349E+01 0.5189118E+01 0.1461008E+01 12 0.7358768E+01 0.4779315E+01 0.8971416E+00 13 0.5491117E+01 0.6518075E+01 -0.1265317E+01 Reading esp"s for molecule 2 total number of atoms = 13 total number of esp points = 756 center X Y Z 1 0.5523331E+01 0.4900781E+01 0.0000000E+00 2 0.5491117E+01 0.6518075E+01 -0.1265317E+01 3 0.7358768E+01 0.4779315E+01 0.8971435E+00 4 0.4108349E+01 0.5189118E+01 0.1461007E+01 5 0.5010386E+01 0.2751848E+01 -0.1431879E+01 6 0.4935866E+01 0.0000000E+00 0.0000000E+00 7 0.6862401E+01 -0.9811722E-02 0.2002096E+01 8 0.4716312E+01 -0.1914009E+01 -0.2002094E+01 9 0.2194708E+01 0.2535347E+00 0.1431879E+01 10 0.0000000E+00 0.0000000E+00 0.0000000E+00 11 -0.1178761E+00 0.1439242E+01 -0.1461008E+01 12 -0.9784975E-01 -0.1836848E+01 -0.8971416E+00 13 -0.1601964E+01 0.2244750E+00 0.1265317E+01 Reading esp"s for molecule 3 total number of atoms = 13 total number of esp points = 754 center X Y Z 1 0.2388466E+01 -0.3899188E+01 -0.3001164E+01 2 0.3328262E+01 -0.4797332E+01 -0.4591077E+01 3 0.4689386E+00 -0.3424697E+01 -0.3529105E+01 4 0.2317840E+01 -0.5238783E+01 -0.1445416E+01 5 0.3768308E+01 -0.1749478E+01 -0.2363915E+01 6 0.2778493E+01 0.0000000E+00 0.0000000E+00 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 0.4366613E+01 0.2279888E+01 0.0000000E+00 9 0.3648269E+01 -0.1812152E+01 0.2363916E+01 10 0.6200895E+01 -0.1908647E+01 0.3001167E+01 11 0.7340467E+01 -0.2616377E+01 0.1445419E+01 12 0.6908708E+01 -0.6237320E-01 0.3529108E+01 13 0.6400700E+01 -0.3193153E+01 0.4591081E+01 Reading esp"s for molecule 4 total number of atoms = 13 total number of esp points = 754 center X Y Z 1 0.6200895E+01 -0.1908648E+01 0.3001164E+01 2 0.6400701E+01 -0.3193155E+01 0.4591077E+01 3 0.6908709E+01 -0.6237466E-01 0.3529105E+01 4 0.7340466E+01 -0.2616378E+01 0.1445416E+01 5 0.3648268E+01 -0.1812153E+01 0.2363915E+01 6 0.2778492E+01 0.0000000E+00 0.0000000E+00 7 0.4366613E+01 0.2279889E+01 0.0000000E+00 8 0.0000000E+00 0.0000000E+00 0.0000000E+00 9 0.3768307E+01 -0.1749477E+01 -0.2363916E+01 10 0.2388464E+01 -0.3899186E+01 -0.3001167E+01 11 0.2317839E+01 -0.5238782E+01 -0.1445419E+01 12 0.4689378E+00 -0.3424694E+01 -0.3529108E+01 13 0.3328260E+01 -0.4797329E+01 -0.4591081E+01 Initial ssvpot = 59.190 Number of unique UNfrozen centers= 12 Non-linear optimization requested. qchnge = 0.6964217593E-01 qchnge = 0.3854870116E-02 qchnge = 0.8046352178E-03 qchnge = 0.1758680471E-03 qchnge = 0.3807479080E-04 qchnge = 0.8214104001E-05 qchnge = 0.1770597079E-05 qchnge = 0.3815921825E-06 Convergence in 7 iterations Dimethylphosphate_(g,g) Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 0.000000 0.083561 0 0.003837 2 1 0.000000 0.011467 0 0.000000 3 1 0.000000 0.047803 0 0.000000 4 1 0.000000 0.022177 0 0.000000 5 8 0.000000 -0.476097 0 0.001028 6 15 0.000000 1.212053 0 0.000411 7 8 0.000000 -0.794937 0 0.000624 8 8 0.000000 -0.794937 7 0.000624 9 8 0.000000 -0.476098 0 0.001028 10 6 0.000000 0.083561 0 0.003837 11 1 0.000000 0.022177 0 0.000000 12 1 0.000000 0.047803 0 0.000000 13 1 0.000000 0.011467 0 0.000000 14 6 0.000000 0.083561 1 0.003837 15 1 0.000000 0.011467 2 0.000000 16 1 0.000000 0.047803 3 0.000000 17 1 0.000000 0.022177 4 0.000000 18 8 0.000000 -0.476097 5 0.001028 19 15 0.000000 1.212053 6 0.000411 20 8 0.000000 -0.794937 7 0.000624 21 8 0.000000 -0.794937 7 0.000624 22 8 0.000000 -0.476098 9 0.001028 23 6 0.000000 0.083561 10 0.003837 24 1 0.000000 0.022177 11 0.000000 25 1 0.000000 0.047803 12 0.000000 26 1 0.000000 0.011467 13 0.000000 27 6 0.000000 0.083561 1 0.003837 28 1 0.000000 0.011467 2 0.000000 29 1 0.000000 0.047803 3 0.000000 30 1 0.000000 0.022177 4 0.000000 31 8 0.000000 -0.476097 5 0.001028 32 15 0.000000 1.212053 6 0.000411 33 8 0.000000 -0.794937 7 0.000624 34 8 0.000000 -0.794937 7 0.000624 35 8 0.000000 -0.476098 9 0.001028 36 6 0.000000 0.083561 10 0.003837 37 1 0.000000 0.022177 11 0.000000 38 1 0.000000 0.047803 12 0.000000 39 1 0.000000 0.011467 13 0.000000 40 6 0.000000 0.083561 1 0.003837 41 1 0.000000 0.011467 2 0.000000 42 1 0.000000 0.047803 3 0.000000 43 1 0.000000 0.022177 4 0.000000 44 8 0.000000 -0.476097 5 0.001028 45 15 0.000000 1.212053 6 0.000411 46 8 0.000000 -0.794937 7 0.000624 47 8 0.000000 -0.794937 7 0.000624 48 8 0.000000 -0.476098 9 0.001028 49 6 0.000000 0.083561 10 0.003837 50 1 0.000000 0.022177 11 0.000000 51 1 0.000000 0.047803 12 0.000000 52 1 0.000000 0.011467 13 0.000000 Sum over the calculated charges: -4.000 Statistics of the fitting: The initial sum of squares (ssvpot) 59.190 The residual sum of squares (chipot) 0.012 The std err of estimate (sqrt(chipot/N)) 0.00405 ESP relative RMS (SQRT(chipot/ssvpot)) 0.01446