Searching transition state with MOPAC; part2



 Dear all,
 I've received a lot of helpful messages from many CCLers,
 concerning my earlier questions on how to get the structure
 of transition state of the reaction,
    H              H     H                       H H H
    |               \   /                        | | |
  H-C(+)       +     C=C     ---->(TS?)---->   H-C-C-C(+)
    |               /   \                        | | |
    H              H     H                       H H H
  gas-phase                                     gas-phase
    methyl         ethylene                   primary propyl
 carbenium ion                                 carbenium ion
 Thanks a lot! I greatly appreciate all the messages concerning
 this problem.
 Most of the messages pointed out that I made a mistake to prepare
 the input file for SADDLE calculation; all the atom should be in
 the same order between reactants and product z-matrix field.
 I made second try with a corrected input file as follows;
 **************************************************************
 SADDLE DENSITY GRAPH XYZ CHARGE=1 PRECISE
 Me--->p methylation activated complex
 C    0.000000  0    0.000000  0    0.000000  0    0   0   0
 C    8.471619  1    0.000000  0    0.000000  0    1   0   0
 C    1.325912  1  162.328125  1    0.000000  0    2   1   0
 H    1.108597  1   65.592545  1 -150.347214  1    1   2   3
 H    1.113968  1  120.001495  1 -151.401566  1    1   4   2
 H    1.108612  1  119.996246  1 -179.367538  1    1   4   5
 H    1.098282  1  122.722214  1   57.159393  1    2   3   1
 H    1.098328  1  122.715210  1  179.999634  1    2   3   7
 H    1.098267  1  122.715210  1   -0.316483  1    3   2   7
 H    1.098206  1  122.715210  1 -179.684021  1    3   2   7
 0    0.000000  0    0.000000  0    0.000000  0    0   0   0
 C     .000000  0     .000000  0     .000000  0    0   0   0
 C    1.506600  1     .000000  0     .000000  0    1   0   0
 C    1.418947  1  116.688263  1     .000000  0    2   1   0
 H    1.118077  1  111.116249  1  -59.952415  1    1   2   3
 H    1.119762  1  109.783371  1 -179.449097  1    1   2   3
 H    1.118210  1  111.069687  1   61.123405  1    1   2   3
 H    1.150598  1  110.672989  1  174.990601  1    2   1   4
 H    1.150955  1  110.650314  1   64.874481  1    2   1   4
 H    1.109621  1  121.247902  1 -179.729874  1    3   2   1
 H    1.110257  1  121.556961  1     .300391  1    3   2   1
 0     .000000  0     .000000  0     .000000  0    0   0   0
 **************************************************************
 This time MOPAC produced a structure of transition state which
 is almost the same as that of reactants, that is, there was
 almost no change between reactants and transition state.
 I've tried to refine the transition state with the key words,
 "TS", "SIGMA", and "NLLSQ" separately, which gives
 no change
 either.
 Why is the result like this?  Could anyone PLEASE tell me how
 can I go further to obtain a reliable structure of the
 transition state??
 Thank you VERY MUCH in advance.
 				Sincerely,
 				     Park, TAE-YUN
 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
 State University of Ghent
 Laboratorium voor Petrochemische Techniek
 Krijgslaan 281, Blok S5
 9000 Gent, Belgium
 TEL:+(32)-0(9)-264-4527
 FAX:+(32)-0(9)-264-4999
 e-mail: tp %! at !% elptrs7.rug.ac.be
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