

                     SUMMARY OF  MNDO   CALCULATION

                                                            VERSION 5.022


  C5  H10 O2 
                                                       24-Jun-15               
  methyl butanoate (Cs symmetry)
  Final Heat of formation should be -102.744 KCAL


     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION           
     SCF FIELD WAS ACHIEVED                                   


          HEAT OF FORMATION       =      -102.744137 KCAL
          ELECTRONIC ENERGY       =     -5542.167263 EV
          CORE-CORE REPULSION     =      4115.598942 EV
          GRADIENT NORM           =         0.072367
          DIPOLE                  =         1.68479 DEBYE
          NO. OF FILLED LEVELS    =        21
          IONIZATION POTENTIAL    =        11.394666 EV
          MOLECULAR WEIGHT        =       102.133
          SCF CALCULATIONS        =      1608
          COMPUTATION TIME =   1.566 SECONDS


          FINAL GEOMETRY OBTAINED                                    CHARGE
  MNDO SYMMETRY PRECISE GRADIENTS FORCE
  methyl butanoate (Cs symmetry)
  Final Heat of formation should be -102.744 KCAL
  C    0.000000  0    0.000000  0    0.000000  0    0    0    0      -0.0232
  C    1.540795  1    0.000000  0    0.000000  0    1    0    0       0.0156
  C    1.533614  1  115.115542  1    0.000000  0    2    1    0       0.3560
  O    1.227820  1  128.060644  1   -0.005583  1    3    2    1      -0.3565
  H    1.114557  1  109.394361  1  121.604061  1    2    1    4       0.0339
  H    1.114557  1  109.394361  1 -121.604061  1    2    1    4       0.0339
  H    1.114043  1  109.606739  1   58.263509  1    1    2    3       0.0195
  H    1.114043  1  109.606739  1  -58.263509  1    1    2    3       0.0195
  C    1.532144  1  114.063847  1  179.999902  1    1    2    3       0.0269
  O    1.363381  1  112.392867  1  179.996494  1    3    2    1      -0.3475
  C    1.404094  1  125.413575  1    0.029945  1   10    3    4       0.2249
  H    1.116205  1  106.476595  1  179.999900  1   11   10    3       0.0119
  H    1.115923  1  112.321505  1   61.485453  1   11   10    3      -0.0038
  H    1.115923  1  112.321505  1  -61.485453  1   11   10    3      -0.0038
  H    1.109316  1  109.983861  1  179.999914  1    9    1    2       0.0003
  H    1.108830  1  111.886313  1   60.586332  1    9    1    2      -0.0038
  H    1.108830  1  111.886313  1  -60.586332  1    9    1    2      -0.0038
  0    0.000000  0    0.000000  0    0.000000  0    0    0    0
   5,   1,   6,
   5,   2,   6,
   5,  14,   6,
   7,   1,   8,
   7,   2,   8,
   7,  14,   8,
  13,   1,  14,
  13,   2,  14,
  13,  14,  14,
  16,   1,  17,
  16,   2,  17,
  16,  14,  17,




