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 **                                                                           **
 **                              MOPAC v22.0.6                                **
 **                                                                           **
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 **          Digital Object Identifier (DOI): 10.5281/zenodo.6511958          **
 **    Visit the DOI location for information on how to cite this program.    **
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                              PM7 CALCULATION RESULTS

 *******************************************************************************
 *  CALCULATION DONE:                                Thu Apr 13 11:52:48 2023  *
 *  PM7        - The PM7 Hamiltonian to be used
 *  PRECISE    - TIGHTER CRITERIA TO BE USED
 *  EF         - USE EF ROUTINE FOR MINIMUM SEARCH
 *  T=         - A TIME OF 48.0 HOURS REQUESTED
 *  DUMP=N     - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
 *  ENPART     - ENERGY TO BE PARTITIONED INTO COMPONENTS
 *  DISP       - PRINT DISPERSION AND HYDROGEN BOND ENERGIES
 *******************************************************************************
EF PM7 PRECISE T=48H ENPART DISP
 Crashed at "Geometry optimization using EF" on a Linux machine

   ATOM   CHEMICAL          X               Y               Z
  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)     (ANGSTROMS)

     1       C         -2.40330000  *  -2.80250000  *   0.06670000  *
     2       C         -1.97490000  *  -1.37110000  *   0.25670000  *
     3       O         -2.32280000  *  -0.70200000  *   1.25220000  *
     4       O         -1.16670000  *  -0.71900000  *  -0.67070000  *
     5       C         -0.75930000  *   0.63730000  *  -0.49020000  *
     6       C         -1.36230000  *   1.43290000  *  -1.60520000  *
     7       C         -1.10870000  *   2.86320000  *  -1.61960000  *
     8       O         -0.48520000  *   3.45080000  *  -0.72520000  *
     9       O         -1.59210000  *   3.60080000  *  -2.69170000  *
    10       C          0.72090000  *   0.77160000  *  -0.47290000  *
    11       N          1.39920000  *   0.03370000  *   0.56020000  *
    12       C          1.62120000  *  -1.32420000  *   0.09310000  *
    13       C          2.73740000  *   0.62590000  *   0.71830000  *
    14       C          0.77940000  *   0.05150000  *   1.84150000  *
    15       H         -2.79340000  *  -2.88280000  *  -0.95970000  *
    16       H         -1.58970000  *  -3.48610000  *   0.29570000  *
    17       H         -3.24050000  *  -2.97730000  *   0.78380000  *
    18       H         -1.18460000  *   0.98460000  *   0.46390000  *
    19       H         -1.13850000  *   0.96550000  *  -2.61500000  *
    20       H         -2.48330000  *   1.28380000  *  -1.48680000  *
    21       H          1.14260000  *   0.42590000  *  -1.45970000  *
    22       H          1.00880000  *   1.82810000  *  -0.38450000  *
    23       H          1.39810000  *  -2.05510000  *   0.87880000  *
    24       H          1.01070000  *  -1.53930000  *  -0.82450000  *
    25       H          2.67980000  *  -1.49590000  *  -0.23160000  *
    26       H          3.42440000  *  -0.14000000  *   1.10820000  *
    27       H          3.08560000  *   1.07720000  *  -0.24810000  *
    28       H          2.62480000  *   1.42070000  *   1.47130000  *
    29       H          0.10570000  *   0.89260000  *   2.03730000  *
    30       H          0.30170000  *  -0.95410000  *   2.00550000  *
    31       H          1.56480000  *   0.10310000  *   2.65230000  *



          CARTESIAN COORDINATES 

    NO.       ATOM           X           Y           Z

     1         C         -2.4033     -2.8025      0.0667
     2         C         -1.9749     -1.3711      0.2567
     3         O         -2.3228     -0.7020      1.2522
     4         O         -1.1667     -0.7190     -0.6707
     5         C         -0.7593      0.6373     -0.4902
     6         C         -1.3623      1.4329     -1.6052
     7         C         -1.1087      2.8632     -1.6196
     8         O         -0.4852      3.4508     -0.7252
     9         O         -1.5921      3.6008     -2.6917
    10         C          0.7209      0.7716     -0.4729
    11         N          1.3992      0.0337      0.5602
    12         C          1.6212     -1.3242      0.0931
    13         C          2.7374      0.6259      0.7183
    14         C          0.7794      0.0515      1.8415
    15         H         -2.7934     -2.8828     -0.9597
    16         H         -1.5897     -3.4861      0.2957
    17         H         -3.2405     -2.9773      0.7838
    18         H         -1.1846      0.9846      0.4639
    19         H         -1.1385      0.9655     -2.6150
    20         H         -2.4833      1.2838     -1.4868
    21         H          1.1426      0.4259     -1.4597
    22         H          1.0088      1.8281     -0.3845
    23         H          1.3981     -2.0551      0.8788
    24         H          1.0107     -1.5393     -0.8245
    25         H          2.6798     -1.4959     -0.2316
    26         H          3.4244     -0.1400      1.1082
    27         H          3.0856      1.0772     -0.2481
    28         H          2.6248      1.4207      1.4713
    29         H          0.1057      0.8926      2.0373
    30         H          0.3017     -0.9541      2.0055
    31         H          1.5648      0.1031      2.6523

 General Reference for PM7:
 "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the 
 NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013)
 https://link.springer.com/article/10.1007/s00894-012-1667-x

           Empirical Formula: C9 H17 N O4  =    31 atoms



      MOLECULAR POINT GROUP   :   C1  


      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 41


          Geometry optimization using EF

          DIAGONAL MATRIX USED AS START HESSIAN

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 CYCLE:   159 TIME:   0.012 TIME LEFT:  2.00D  GRAD.:     0.209 HEAT: -167.6586
 CYCLE:   160 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.264 HEAT: -167.6587
 CYCLE:   161 TIME:   0.020 TIME LEFT:  2.00D  GRAD.:     0.299 HEAT: -167.6588
 CYCLE:   162 TIME:   0.020 TIME LEFT:  2.00D  GRAD.:     0.286 HEAT: -167.6590
 CYCLE:   163 TIME:   0.012 TIME LEFT:  2.00D  GRAD.:     0.222 HEAT: -167.6591
 CYCLE:   164 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.283 HEAT: -167.6591
 CYCLE:   165 TIME:   0.023 TIME LEFT:  2.00D  GRAD.:     0.197 HEAT: -167.6592
 CYCLE:   166 TIME:   0.012 TIME LEFT:  2.00D  GRAD.:     0.174 HEAT: -167.6592
 CYCLE:   167 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.165 HEAT: -167.6592
 CYCLE:   168 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.251 HEAT: -167.6592
 CYCLE:   169 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.167 HEAT: -167.6593
 CYCLE:   170 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.126 HEAT: -167.6593
 CYCLE:   171 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.122 HEAT: -167.6593
 CYCLE:   172 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.224 HEAT: -167.6591
 CYCLE:   173 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.114 HEAT: -167.6593
 CYCLE:   174 TIME:   0.023 TIME LEFT:  2.00D  GRAD.:     0.079 HEAT: -167.6593
 CYCLE:   175 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.074 HEAT: -167.6594
 CYCLE:   176 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.232 HEAT: -167.6592
 CYCLE:   177 TIME:   0.012 TIME LEFT:  2.00D  GRAD.:     0.099 HEAT: -167.6594
 CYCLE:   178 TIME:   0.020 TIME LEFT:  2.00D  GRAD.:     0.086 HEAT: -167.6594
 CYCLE:   179 TIME:   0.012 TIME LEFT:  2.00D  GRAD.:     0.096 HEAT: -167.6595
 CYCLE:   180 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.142 HEAT: -167.6595
 CYCLE:   181 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.128 HEAT: -167.6595
 CYCLE:   182 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.165 HEAT: -167.6595
 CYCLE:   183 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.164 HEAT: -167.6596
 CYCLE:   184 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.200 HEAT: -167.6595
 CYCLE:   185 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.192 HEAT: -167.6596
 CYCLE:   186 TIME:   0.020 TIME LEFT:  2.00D  GRAD.:     0.191 HEAT: -167.6597
 CYCLE:   187 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.454 HEAT: -167.6596
 CYCLE:   188 TIME:   0.020 TIME LEFT:  2.00D  GRAD.:     0.308 HEAT: -167.6602
 CYCLE:   189 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.594 HEAT: -167.6605
 CYCLE:   190 TIME:   0.035 TIME LEFT:  2.00D  GRAD.:     0.439 HEAT: -167.6608
 CYCLE:   191 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.192 HEAT: -167.6609
 CYCLE:   192 TIME:   0.023 TIME LEFT:  2.00D  GRAD.:     0.147 HEAT: -167.6611
 CYCLE:   193 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.188 HEAT: -167.6612
 CYCLE:   194 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.114 HEAT: -167.6612
 CYCLE:   195 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.107 HEAT: -167.6613
 CYCLE:   196 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.090 HEAT: -167.6613
 CYCLE:   197 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.082 HEAT: -167.6614
 CYCLE:   198 TIME:   0.012 TIME LEFT:  2.00D  GRAD.:     0.096 HEAT: -167.6613
 CYCLE:   199 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.090 HEAT: -167.6616
 CYCLE:   200 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.083 HEAT: -167.6615
 CYCLE:   201 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.069 HEAT: -167.6616
 CYCLE:   202 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.070 HEAT: -167.6615
 CYCLE:   203 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.064 HEAT: -167.6616
 CYCLE:   204 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.066 HEAT: -167.6616
 CYCLE:   205 TIME:   0.020 TIME LEFT:  2.00D  GRAD.:     0.060 HEAT: -167.6616
 CYCLE:   206 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.257 HEAT: -167.6611
 CYCLE:   207 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.083 HEAT: -167.6616
 CYCLE:   208 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.064 HEAT: -167.6616
 CYCLE:   209 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.065 HEAT: -167.6616
 CYCLE:   210 TIME:   0.035 TIME LEFT:  2.00D  GRAD.:     0.125 HEAT: -167.6616
 CYCLE:   211 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.127 HEAT: -167.6617
 CYCLE:   212 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.139 HEAT: -167.6617
 CYCLE:   213 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.093 HEAT: -167.6617
 CYCLE:   214 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.250 HEAT: -167.6616
 CYCLE:   215 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.067 HEAT: -167.6619
 CYCLE:   216 TIME:   0.039 TIME LEFT:  2.00D  GRAD.:     0.067 HEAT: -167.6619
 CYCLE:   217 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.052 HEAT: -167.6619
 CYCLE:   218 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.274 HEAT: -167.6614
 CYCLE:   219 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.056 HEAT: -167.6620
 CYCLE:   220 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.060 HEAT: -167.6620
 CYCLE:   221 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.045 HEAT: -167.6621

     GRADIENT =  0.04506 IS LESS THAN CUTOFF =  0.05000



 -------------------------------------------------------------------------------
 EF PM7 PRECISE T=48H ENPART DISP
 Crashed at "Geometry optimization using EF" on a Linux machine



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).     
     SCF FIELD WAS ACHIEVED                                   


                              PM7 CALCULATION
                                                       MOPAC v22.0.6 MacOS
                                                       Thu Apr 13 11:52:53 2023




          FINAL HEAT OF FORMATION =       -167.66206 KCAL/MOL =    -701.49806 KJ/MOL

          TOTAL ENERGY            =     -62312.34782 KCAL/MOL = ELECTRONIC ENERGY + CORE-CORE REPULSION
          ENERGY OF ATOMS         =      62151.58919 KCAL/MOL
                              SUM =       -160.75863 KCAL/MOL
          DISPERSION ENERGY       =         -5.57884 KCAL/MOL
          H-BOND ENERGY           =         -1.32459 KCAL/MOL
                              SUM =       -167.66206 KCAL/MOL = FINAL HEAT OF FORMATION

          No. OF HYDROGEN BONDS   =          1       (H-bond Energy < -1.0 Kcal/mol)


          TOTAL ENERGY            =      -2702.11915 EV
          ELECTRONIC ENERGY       =     -16549.96563 EV 
          CORE-CORE REPULSION     =      13847.84648 EV
          COSMO AREA              =        230.06 SQUARE ANGSTROMS
          COSMO VOLUME            =        254.54 CUBIC ANGSTROMS

          GRADIENT NORM           =          0.04506          =       0.00809 PER ATOM
          IONIZATION POTENTIAL    =          8.208041 EV
          HOMO LUMO ENERGIES (EV) =         -8.208  0.876
          NO. OF FILLED LEVELS    =         41
          MOLECULAR WEIGHT        =        203.2376         POINT GROUP:  C1  

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H    26    H    17     7.81751
            H    23    O     9     7.31424
            H    31    H    19     3.89251


          SCF CALCULATIONS        =        233

          WALL-CLOCK TIME         =      4.570 SECONDS
          COMPUTATION TIME        =     34.034 SECONDS




   ATOM   CHEMICAL          X               Y               Z
  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)     (ANGSTROMS)

     1       C         -2.59953271  *  -2.77575526  *  -0.41403348  *
     2       C         -1.87686704  *  -1.57709686  *   0.11334803  *
     3       O         -1.57108080  *  -1.40333884  *   1.27574228  *
     4       O         -1.60327578  *  -0.71421711  *  -0.85842567  *
     5       C         -0.89666343  *   0.54570105  *  -0.52366121  *
     6       C         -1.39949204  *   1.43423735  *  -1.68105693  *
     7       C         -1.00548105  *   2.87491828  *  -1.49999724  *
     8       O          0.27371739  *   3.11422137  *  -1.13548835  *
     9       O         -1.73362283  *   3.81609528  *  -1.67831486  *
    10       C          0.53586670  *   0.35294005  *  -0.54430006  *
    11       N          1.33584851  *   0.10823064  *   0.61785947  *
    12       C          1.57486784  *  -1.37112909  *   0.81847858  *
    13       C          2.68336068  *   0.76935628  *   0.42612940  *
    14       C          0.73060349  *   0.66190700  *   1.87746500  *
    15       H         -2.83813135  *  -2.68231128  *  -1.48424696  *
    16       H         -1.99139435  *  -3.68192697  *  -0.28044258  *
    17       H         -3.54098093  *  -2.92814342  *   0.13597889  *
    18       H         -1.32611074  *   0.88447283  *   0.44505802  *
    19       H         -1.00536182  *   1.05545018  *  -2.64735190  *
    20       H         -2.50472859  *   1.35261396  *  -1.76714801  *
    21       H          0.98517326  *   0.07758771  *  -1.48015972  *
    22       H          0.79430531  *   2.26938650  *  -0.93697990  *
    23       H          2.25653234  *  -1.56734258  *   1.65451787  *
    24       H          0.61203270  *  -1.87739345  *   1.02629055  *
    25       H          1.98131316  *  -1.81923007  *  -0.10064983  *
    26       H          3.34816329  *   0.58505225  *   1.28076405  *
    27       H          3.16963000  *   0.39269880  *  -0.48857036  *
    28       H          2.55662468  *   1.85992671  *   0.30372863  *
    29       H          0.49054429  *   1.73219412  *   1.75442162  *
    30       H         -0.21695551  *   0.13031200  *   2.11828049  *
    31       H          1.40601706  *   0.54294822  *   2.73548170  *

                             CARTESIAN COORDINATES

   1    C       -2.599532711    -2.775755262    -0.414033476
   2    C       -1.876867044    -1.577096858     0.113348029
   3    O       -1.571080805    -1.403338838     1.275742279
   4    O       -1.603275776    -0.714217106    -0.858425666
   5    C       -0.896663428     0.545701046    -0.523661208
   6    C       -1.399492042     1.434237348    -1.681056930
   7    C       -1.005481052     2.874918282    -1.499997236
   8    O        0.273717388     3.114221371    -1.135488352
   9    O       -1.733622831     3.816095283    -1.678314861
  10    C        0.535866704     0.352940050    -0.544300056
  11    N        1.335848505     0.108230641     0.617859472
  12    C        1.574867837    -1.371129093     0.818478582
  13    C        2.683360684     0.769356280     0.426129397
  14    C        0.730603491     0.661906999     1.877464999
  15    H       -2.838131354    -2.682311282    -1.484246960
  16    H       -1.991394346    -3.681926971    -0.280442585
  17    H       -3.540980929    -2.928143419     0.135978891
  18    H       -1.326110741     0.884472829     0.445058023
  19    H       -1.005361818     1.055450177    -2.647351904
  20    H       -2.504728590     1.352613960    -1.767148015
  21    H        0.985173262     0.077587708    -1.480159718
  22    H        0.794305310     2.269386496    -0.936979899
  23    H        2.256532345    -1.567342575     1.654517874
  24    H        0.612032697    -1.877393446     1.026290549
  25    H        1.981313156    -1.819230069    -0.100649828
  26    H        3.348163288     0.585052253     1.280764055
  27    H        3.169630004     0.392698797    -0.488570355
  28    H        2.556624680     1.859926715     0.303728634
  29    H        0.490544291     1.732194119     1.754421617
  30    H       -0.216955506     0.130311996     2.118280491
  31    H        1.406017060     0.542948220     2.735481703


           Empirical Formula: C9 H17 N O4  =    31 atoms



      MOLECULAR POINT GROUP   :   C1  


                  EIGENVALUES  
 -37.75697 -30.86924 -30.67089 -29.66940 -29.29795 -27.58679 -26.05072 -25.77464
 -25.61711 -24.55775 -22.91416 -20.80122 -19.85203 -19.56616 -17.92319 -17.56184
 -17.43330 -17.11986 -16.24491 -15.92288 -15.66700 -15.07691 -14.98423 -14.78592
 -14.49058 -14.12013 -13.85112 -13.79769 -13.75418 -13.63189 -13.57891 -13.10785
 -12.97628 -12.82584 -12.33938 -11.86860 -11.23451 -11.01702 -10.81164 -10.18538
  -8.20804   0.87642   1.35930   1.60339   1.89346   2.80006   2.88294   3.05225
   3.62559   3.73982   4.00024   4.13259   4.46951   4.48109   4.58897   4.65321
   4.78596   4.84147   5.01234   5.12206   5.13122   5.19133   5.28406   5.52496
   5.54899   5.71059   5.81068   5.82920   5.90607   6.29771   6.39742   6.58301
   7.24994


              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       
    1          C          -0.516152        4.5162     1.06163     3.45453
    2          C           0.664588        3.3354     1.10432     2.23109
    3          O          -0.615107        6.6151     1.87680     4.73831
    4          O          -0.479060        6.4791     1.86759     4.61147
    5          C           0.247630        3.7524     1.07820     2.67417
    6          C          -0.433760        4.4338     1.07967     3.35409
    7          C           0.654619        3.3454     1.10356     2.24182
    8          O          -0.583573        6.5836     1.84054     4.74303
    9          O          -0.476641        6.4766     1.87734     4.59930
   10          C          -0.755243        4.7552     1.04316     3.71208
   11          N           0.221733        4.7783     1.47074     3.30753
   12          C          -0.372262        4.3723     1.08450     3.28776
   13          C          -0.342573        4.3426     1.08170     3.26087
   14          C          -0.360884        4.3609     1.08060     3.28028
   15          H           0.183542        0.8165     0.81646
   16          H           0.177010        0.8230     0.82299
   17          H           0.184264        0.8157     0.81574
   18          H           0.126364        0.8736     0.87364
   19          H           0.187482        0.8125     0.81252
   20          H           0.189902        0.8101     0.81010
   21          H           0.168978        0.8310     0.83102
   22          H           0.376889        0.6231     0.62311
   23          H           0.148742        0.8513     0.85126
   24          H           0.195662        0.8043     0.80434
   25          H           0.166105        0.8339     0.83390
   26          H           0.151223        0.8488     0.84878
   27          H           0.169029        0.8310     0.83097
   28          H           0.177981        0.8220     0.82202
   29          H           0.179604        0.8204     0.82040
   30          H           0.209999        0.7900     0.79000
   31          H           0.153908        0.8461     0.84609
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.     4.771    -5.424     2.478     7.637
 HYBRID         0.334    -0.706     0.199     0.807
 SUM            5.106    -6.131     2.677     8.416


          ATOMIC ORBITAL ELECTRON POPULATIONS

     Atom    s        px        py        pz   
    1  C   1.06163   1.16563   1.09826   1.19064
    2  C   1.10432   0.68583   0.78360   0.76166
    3  O   1.87680   1.61161   1.80564   1.32106
    4  O   1.86759   1.70983   1.41841   1.48323
    5  C   1.07820   0.91480   0.75545   1.00391
    6  C   1.07967   1.18437   1.03671   1.13301
    7  C   1.10356   0.73331   0.83940   0.66911
    8  O   1.84054   1.38411   1.54063   1.81829
    9  O   1.87734   1.58000   1.50414   1.51517
   10  C   1.04316   1.02757   1.74638   0.93813
   11  N   1.47074   1.10559   1.07894   1.12300
   12  C   1.08450   1.20469   0.90830   1.17477
   13  C   1.08170   0.93911   1.14334   1.17842
   14  C   1.08060   1.16591   1.16678   0.94759
   15  H   0.81646
   16  H   0.82299
   17  H   0.81574
   18  H   0.87364
   19  H   0.81252
   20  H   0.81010
   21  H   0.83102
   22  H   0.62311
   23  H   0.85126
   24  H   0.80434
   25  H   0.83390
   26  H   0.84878
   27  H   0.83097
   28  H   0.82202
   29  H   0.82040
   30  H   0.79000
   31  H   0.84609

            For more detail of energy partitioning, add keyword 'LARGE'

                    Total contribution from hydrogen bonds:        -1.325 disp.:   -5.579 Tot:    -6.903 kcal/mol




***  SUMMARY OF ENERGY PARTITION  ***
 ---------------------------------------
     ONE-CENTER TERMS

 ELECTRON-NUCLEAR  (ONE-ELECTRON)        -4054.5015 EV
 ELECTRON-ELECTRON (TWO-ELECTRON)         1748.4397 EV

 TOTAL OF ONE-CENTER TERMS               -2306.0618 EV
 ---------------------------------------
     TWO-CENTER TERMS

 RESONANCE ENERGY                         -391.1003 EV
 EXCHANGE ENERGY                          -162.9682 EV

 EXCHANGE + RESONANCE ENERGY:             -554.0685 EV

 ELECTRON-ELECTRON REPULSION             13473.4859 EV
 ELECTRON-NUCLEAR ATTRACTION            -27163.3213 EV
 NUCLEAR-NUCLEAR REPULSION               13847.8465 EV

 TOTAL ELECTROSTATIC INTERACTION           158.0111 EV

 GRAND TOTAL OF TWO-CENTER TERMS          -396.0574 EV
 ---------------------------------------
 ETOT (EONE + ETWO)                      -2702.1191 EV



 **********************
 *                    *
 * JOB ENDED NORMALLY *
 *                    *
 **********************



 TOTAL JOB TIME:             4.57 SECONDS

 == MOPAC DONE ==