Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~nastia/modelir/6/Data-RED/output1_m1 Дата изменения: Wed Mar 21 01:30:39 2012 Дата индексирования: Sun Feb 3 05:50:26 2013 Кодировка:

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Restrained ESP Fit 2.3 Amber 4.1
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RESP-A1 project. RESP input generated by R.E.D.
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inopt = 0 ioutopt = 1
nmol = 1 iqopt = 1
ihfree = 1 irstrnt = 1
iunits = 0 qwt = 0.00050000
wtmol(1) = 1.000000
subtitle:

MOLECULE
ich = 0 iuniq = 8
1 6 0
2 1 0
3 1 0
4 1 0
5 6 0
6 1 0
7 1 0
8 1 0
IQOPT=1, all q0 values will be set to 0


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ATOM COORDINATES CHARGE
X Y Z
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Charge on the molecule(ich) = 0
Total number of atoms (iuniq) = 8
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

Reading esp"s for molecule 1
total number of atoms = 8
total number of esp points = 488


center X Y Z
1 0.1443161E+01 0.0000000E+00 -0.0000000E+00
2 0.2185291E+01 0.0000000E+00 -0.1912543E+01
3 0.2185291E+01 0.1656311E+01 0.9562714E+00
4 0.2185291E+01 -0.1656311E+01 0.9562714E+00
5 -0.1443161E+01 0.0000000E+00 0.0000000E+00
6 -0.2185291E+01 0.0000000E+00 0.1912543E+01
7 -0.2185291E+01 0.1656311E+01 -0.9562714E+00
8 -0.2185291E+01 -0.1656311E+01 -0.9562714E+00
Initial ssvpot = 0.001


Number of unique UNfrozen centers= 8

Non-linear optimization requested.
qchnge = 0.5760892041E-02
qchnge = 0.1319446243E-02
qchnge = 0.2643421390E-04
qchnge = 0.6805956306E-06

Convergence in 3 iterations


MOLECULE

Point Charges Before & After Optimization

no. At.no. q(init) q(opt) ivary d(rstr)/dq
1 6 0.000000 -0.024159 0 0.004860
2 1 0.000000 0.008976 0 0.000000
3 1 0.000000 0.006825 0 0.000000
4 1 0.000000 0.006825 0 0.000000
5 6 0.000000 -0.019038 0 0.004912
6 1 0.000000 0.008425 0 0.000000
7 1 0.000000 0.006074 0 0.000000
8 1 0.000000 0.006074 0 0.000000

Sum over the calculated charges: -0.000

Statistics of the fitting:
The initial sum of squares (ssvpot) 0.001
The residual sum of squares (chipot) 0.001
The std err of estimate (sqrt(chipot/N)) 0.00158
ESP relative RMS (SQRT(chipot/ssvpot)) 0.98933

Center of Mass (Angst.):

X = 0.00000 Y = 0.00000 Z = 0.00000

Dipole (Debye):

X = -0.00738 Y = 0.00000 Z = 0.00097

Dipole Moment (Debye)= 0.00744

Quadrupole (Debye*Angst.):

Qxx = 0.10039 QYY = -0.08341 QZZ = -0.01697
Qxy = -0.36898 QXZ = -0.44490 QYZ = -0.36898