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 comments="&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; ** Site#: 1000        E-mail support: MrMOPAC@OpenMOPAC.net                  **&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational  **&amp;#013;&amp;#010; ** Chemistry, Version 9.03CS web: HTTP://OpenMOPAC.net                       **&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; **                                                                           **&amp;#013;&amp;#010; **                                MOPAC2009                                  **&amp;#013;&amp;#010; **                                                                           **&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010;&amp;#013;&amp;#010;                            AM1 CALCULATION RESULTS&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; *  CALCULATION DONE:                                Fri Feb 25 15:46:01 2011  *&amp;#013;&amp;#010; *  AM1      - The AM1 Hamiltonian to be used&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *                 CHARGE ON SYSTEM =     0&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *  T=       - A TIME OF 172800.0 SECONDS REQUESTED&amp;#013;&amp;#010; *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS&amp;#013;&amp;#010; *  SHIFT    - A DAMPING FACTOR OF   80.00 DEFINED&amp;#013;&amp;#010; *  AUX      - OUTPUT AUXILIARY INFORMATION&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010;AUX  AM1 CHARGE=0 SHIFT=80&amp;#013;&amp;#010; Untitled-1&amp;#013;&amp;#010;&amp;#013;&amp;#010;   ATOM   CHEMICAL          X               Y              Z&amp;#013;&amp;#010;  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)    (ANGSTROMS)&amp;#013;&amp;#010; &amp;#013;&amp;#010;     1       C         -0.9892000  *    1.810900  *    1.615800  *&amp;#013;&amp;#010;     2       C         -0.3988000  *   -2.119100  *   -1.506700  *&amp;#013;&amp;#010;     3       C         -1.3647000  *   -1.165400  *   -0.861000  *&amp;#013;&amp;#010;     4       C         -0.7201000  *    0.071900  *   -0.249100  *&amp;#013;&amp;#010;     5       C          0.7616000  *    0.063200  *    0.042200  *&amp;#013;&amp;#010;     6       C         -1.6535000  *    0.878600  *    0.644000  *&amp;#013;&amp;#010;     7       C          1.5758000  *   -1.182700  *   -0.282900  *&amp;#013;&amp;#010;     8       C          0.9155000  *   -2.126800  *   -1.248300  *&amp;#013;&amp;#010;     9       C          0.3243000  *    1.803200  *    1.874100  *&amp;#013;&amp;#010;    10       C          1.2965000  *    0.861300  *    1.223900  *&amp;#013;&amp;#010;    11       C          0.2363000  *    0.786200  *   -1.178400  *&amp;#013;&amp;#010;    12      Cl          0.2408000  *    2.546400  *   -1.149100  *&amp;#013;&amp;#010;    13       H         -1.6392000  *    2.518900  *    2.158400  *&amp;#013;&amp;#010;    14       H         -0.8167000  *   -2.873000  *   -2.196300  *&amp;#013;&amp;#010;    15       H         -1.9143000  *   -1.739200  *   -0.079100  *&amp;#013;&amp;#010;    16       H         -2.1048000  *   -0.821300  *   -1.621500  *&amp;#013;&amp;#010;    17       H         -2.2602000  *    0.177700  *    1.264400  *&amp;#013;&amp;#010;    18       H         -2.3632000  *    1.444400  *   -0.003200  *&amp;#013;&amp;#010;    19       H          1.7820000  *   -1.760900  *    0.647600  *&amp;#013;&amp;#010;    20       H          2.5526000  *   -0.848600  *   -0.705900  *&amp;#013;&amp;#010;    21       H          1.5548000  *   -2.886900  *   -1.730000  *&amp;#013;&amp;#010;    22       H          0.7285000  *    2.505100  *    2.623900  *&amp;#013;&amp;#010;    23       H          1.6152000  *    0.155000  *    2.026200  *&amp;#013;&amp;#010;    24       H          2.2047000  *    1.417600  *    0.894800  *&amp;#013;&amp;#010;    25       H          0.4360000  *    0.483300  *   -2.203600  *&amp;#013;&amp;#010; &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          CARTESIAN COORDINATES &amp;#013;&amp;#010;&amp;#013;&amp;#010;    NO.       ATOM         X         Y         Z&amp;#013;&amp;#010;&amp;#013;&amp;#010;     1         C       -0.9892    1.8109    1.6158&amp;#013;&amp;#010;     2         C       -0.3988   -2.1191   -1.5067&amp;#013;&amp;#010;     3         C       -1.3647   -1.1654   -0.8610&amp;#013;&amp;#010;     4         C       -0.7201    0.0719   -0.2491&amp;#013;&amp;#010;     5         C        0.7616    0.0632    0.0422&amp;#013;&amp;#010;     6         C       -1.6535    0.8786    0.6440&amp;#013;&amp;#010;     7         C        1.5758   -1.1827   -0.2829&amp;#013;&amp;#010;     8         C        0.9155   -2.1268   -1.2483&amp;#013;&amp;#010;     9         C        0.3243    1.8032    1.8741&amp;#013;&amp;#010;    10         C        1.2965    0.8613    1.2239&amp;#013;&amp;#010;    11         C        0.2363    0.7862   -1.1784&amp;#013;&amp;#010;    12        Cl        0.2408    2.5464   -1.1491&amp;#013;&amp;#010;    13         H       -1.6392    2.5189    2.1584&amp;#013;&amp;#010;    14         H       -0.8167   -2.8730   -2.1963&amp;#013;&amp;#010;    15         H       -1.9143   -1.7392   -0.0791&amp;#013;&amp;#010;    16         H       -2.1048   -0.8213   -1.6215&amp;#013;&amp;#010;    17         H       -2.2602    0.1777    1.2644&amp;#013;&amp;#010;    18         H       -2.3632    1.4444   -0.0032&amp;#013;&amp;#010;    19         H        1.7820   -1.7609    0.6476&amp;#013;&amp;#010;    20         H        2.5526   -0.8486   -0.7059&amp;#013;&amp;#010;    21         H        1.5548   -2.8869   -1.7300&amp;#013;&amp;#010;    22         H        0.7285    2.5051    2.6239&amp;#013;&amp;#010;    23         H        1.6152    0.1550    2.0262&amp;#013;&amp;#010;    24         H        2.2047    1.4176    0.8948&amp;#013;&amp;#010;    25         H        0.4360    0.4833   -2.2036&amp;#013;&amp;#010;&amp;#013;&amp;#010;  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)&amp;#013;&amp;#010;  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)&amp;#013;&amp;#010; Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988).&amp;#013;&amp;#010;&amp;#013;&amp;#010;           Empirical Formula: C11 H13 Cl  =    25 atoms&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;      MOLECULAR POINT GROUP   :   Cs  &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =   32&amp;#013;&amp;#010;&amp;#013;&amp;#010;      Geometry optimization using EF&amp;#013;&amp;#010;&amp;#013;&amp;#010;          DIAGONAL MATRIX USED AS START HESSIAN&amp;#013;&amp;#010;&amp;#013;&amp;#010; CYCLE:     1 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    78.452 HEAT: 38.05142&amp;#013;&amp;#010; CYCLE:     2 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    90.739 HEAT: 37.40819&amp;#013;&amp;#010; CYCLE:     3 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    89.507 HEAT: 35.94978&amp;#013;&amp;#010; CYCLE:     4 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    44.518 HEAT: 34.28071&amp;#013;&amp;#010; CYCLE:     5 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:    31.472 HEAT: 33.86082&amp;#013;&amp;#010; CYCLE:     6 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    33.099 HEAT: 33.66389&amp;#013;&amp;#010; CYCLE:     7 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    24.845 HEAT: 33.29687&amp;#013;&amp;#010; CYCLE:     8 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    26.093 HEAT: 33.18296&amp;#013;&amp;#010; CYCLE:     9 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    16.343 HEAT: 32.98307&amp;#013;&amp;#010; CYCLE:    10 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    26.783 HEAT: 32.93972&amp;#013;&amp;#010; CYCLE:    11 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    25.671 HEAT: 32.87141&amp;#013;&amp;#010; CYCLE:    12 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    12.910 HEAT: 32.72084&amp;#013;&amp;#010; CYCLE:    13 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    10.528 HEAT: 32.69030&amp;#013;&amp;#010; CYCLE:    14 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     8.234 HEAT: 32.65747&amp;#013;&amp;#010; CYCLE:    15 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:     8.540 HEAT: 32.64361&amp;#013;&amp;#010; CYCLE:    16 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     6.720 HEAT: 32.62780&amp;#013;&amp;#010; CYCLE:    17 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     6.799 HEAT: 32.60942&amp;#013;&amp;#010; CYCLE:    18 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     6.831 HEAT: 32.58794&amp;#013;&amp;#010; CYCLE:    19 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    11.578 HEAT: 32.58653&amp;#013;&amp;#010; CYCLE:    20 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    11.159 HEAT: 32.57332&amp;#013;&amp;#010; CYCLE:    21 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    11.361 HEAT: 32.57177&amp;#013;&amp;#010; CYCLE:    22 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    12.992 HEAT: 32.56379&amp;#013;&amp;#010; CYCLE:    23 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    11.925 HEAT: 32.55451&amp;#013;&amp;#010; CYCLE:    24 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     5.452 HEAT: 32.52318&amp;#013;&amp;#010; CYCLE:    25 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     6.570 HEAT: 32.52225&amp;#013;&amp;#010; CYCLE:    26 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.695 HEAT: 32.51248&amp;#013;&amp;#010; CYCLE:    27 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     3.466 HEAT: 32.51052&amp;#013;&amp;#010; CYCLE:    28 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     3.589 HEAT: 32.50661&amp;#013;&amp;#010; CYCLE:    29 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.064 HEAT: 32.50281&amp;#013;&amp;#010; CYCLE:    30 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.666 HEAT: 32.49965&amp;#013;&amp;#010; CYCLE:    31 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.024 HEAT: 32.49601&amp;#013;&amp;#010; CYCLE:    32 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.571 HEAT: 32.49283&amp;#013;&amp;#010; CYCLE:    33 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.828 HEAT: 32.48576&amp;#013;&amp;#010; CYCLE:    34 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     4.326 HEAT: 32.47585&amp;#013;&amp;#010; CYCLE:    35 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     3.973 HEAT: 32.46495&amp;#013;&amp;#010; CYCLE:    36 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     3.867 HEAT: 32.45421&amp;#013;&amp;#010; CYCLE:    37 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     3.644 HEAT: 32.44095&amp;#013;&amp;#010; CYCLE:    38 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     4.079 HEAT: 32.41622&amp;#013;&amp;#010; CYCLE:    39 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     4.497 HEAT: 32.39159&amp;#013;&amp;#010; CYCLE:    40 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     4.637 HEAT: 32.35845&amp;#013;&amp;#010; CYCLE:    41 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.781 HEAT: 32.34231&amp;#013;&amp;#010; CYCLE:    42 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     5.925 HEAT: 32.32444&amp;#013;&amp;#010; CYCLE:    43 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.744 HEAT: 32.31494&amp;#013;&amp;#010; CYCLE:    44 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.485 HEAT: 32.30334&amp;#013;&amp;#010; CYCLE:    45 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.675 HEAT: 32.29114&amp;#013;&amp;#010; CYCLE:    46 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     1.810 HEAT: 32.28134&amp;#013;&amp;#010; CYCLE:    47 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     5.511 HEAT: 32.26080&amp;#013;&amp;#010; CYCLE:    48 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.554 HEAT: 32.25121&amp;#013;&amp;#010; CYCLE:    49 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.666 HEAT: 32.24025&amp;#013;&amp;#010; CYCLE:    50 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.681 HEAT: 32.23351&amp;#013;&amp;#010; CYCLE:    51 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     1.656 HEAT: 32.22698&amp;#013;&amp;#010; CYCLE:    52 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     0.931 HEAT: 32.22559&amp;#013;&amp;#010;&amp;#013;&amp;#010;     RMS GRADIENT =  0.93092  IS LESS THAN CUTOFF =  1.00000&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010; -------------------------------------------------------------------------------&amp;#013;&amp;#010;AUX  AM1 CHARGE=0 SHIFT=80&amp;#013;&amp;#010; Untitled-1&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).     &amp;#013;&amp;#010;     SCF FIELD WAS ACHIEVED                                   &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;                                AM1    CALCULATION&amp;#013;&amp;#010;                                                       MOPAC2009 (Version: 9.03CS)&amp;#013;&amp;#010;                                                       Fri Feb 25 15:46:03 2011&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          FINAL HEAT OF FORMATION =         32.22559 KCAL =     134.83186 KJ&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          TOTAL ENERGY            =      -1960.07254 EV&amp;#013;&amp;#010;          ELECTRONIC ENERGY       =     -11091.07719 EV  POINT GROUP:     Cs  &amp;#013;&amp;#010;          CORE-CORE REPULSION     =       9131.00464 EV&amp;#013;&amp;#010;          COSMO AREA              =        197.61 SQUARE ANGSTROMS&amp;#013;&amp;#010;          COSMO VOLUME            =        216.27 CUBIC ANGSTROMS&amp;#013;&amp;#010;&amp;#013;&amp;#010;          IONIZATION POTENTIAL    =          9.493408 EV&amp;#013;&amp;#010;          HOMO LUMO ENERGIES (EV) =         -9.493  1.079&amp;#013;&amp;#010;          NO. OF FILLED LEVELS    =         32&amp;#013;&amp;#010;          MOLECULAR WEIGHT        =        180.677&amp;#013;&amp;#010;&amp;#013;&amp;#010;          MOLECULAR DIMENSIONS (Angstroms)&amp;#013;&amp;#010;&amp;#013;&amp;#010;            Atom       Atom       Distance&amp;#013;&amp;#010;            H    13    H    21     7.20091&amp;#013;&amp;#010;            H    16    H    23     5.33231&amp;#013;&amp;#010;           Cl    12    H    15     4.57030&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          SCF CALCULATIONS        =         62&amp;#013;&amp;#010;          COMPUTATION TIME        =          1.139 SECONDS&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;   ATOM   CHEMICAL          X               Y              Z&amp;#013;&amp;#010;  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)    (ANGSTROMS)&amp;#013;&amp;#010; &amp;#013;&amp;#010;     1       C         -1.0099544  *    1.619128  *    1.721277  *&amp;#013;&amp;#010;     2       C         -0.4149288  *   -2.095940  *   -1.416503  *&amp;#013;&amp;#010;     3       C         -1.3660137  *   -1.122800  *   -0.830067  *&amp;#013;&amp;#010;     4       C         -0.7200474  *    0.123641  *   -0.281021  *&amp;#013;&amp;#010;     5       C          0.7721511  *    0.114432  *    0.013004  *&amp;#013;&amp;#010;     6       C         -1.6558854  *    0.912306  *    0.592040  *&amp;#013;&amp;#010;     7       C          1.5650523  *   -1.138716  *   -0.255441  *&amp;#013;&amp;#010;     8       C          0.8950164  *   -2.104862  *   -1.156976  *&amp;#013;&amp;#010;     9       C          0.2988778  *    1.611184  *    1.979240  *&amp;#013;&amp;#010;    10       C          1.3167744  *    0.897300  *    1.175214  *&amp;#013;&amp;#010;    11       C          0.2415098  *    0.841589  *   -1.203623  *&amp;#013;&amp;#010;    12      Cl          0.2867216  *    2.552961  *   -1.346998  *&amp;#013;&amp;#010;    13       H         -1.7067561  *    2.181085  *    2.365333  *&amp;#013;&amp;#010;    14       H         -0.8664571  *   -2.848119  *   -2.083082  *&amp;#013;&amp;#010;    15       H         -1.9296466  *   -1.644214  *   -0.005935  *&amp;#013;&amp;#010;    16       H         -2.1197106  *   -0.817206  *   -1.606351  *&amp;#013;&amp;#010;    17       H         -2.4417968  *    0.224817  *    1.014729  *&amp;#013;&amp;#010;    18       H         -2.1926494  *    1.666670  *   -0.049900  *&amp;#013;&amp;#010;    19       H          1.7784451  *   -1.661125  *    0.719042  *&amp;#013;&amp;#010;    20       H          2.5545904  *   -0.838622  *   -0.697024  *&amp;#013;&amp;#010;    21       H          1.5563124  *   -2.866069  *   -1.600990  *&amp;#013;&amp;#010;    22       H          0.7062520  *    2.166272  *    2.841141  *&amp;#013;&amp;#010;    23       H          1.8836060  *    0.206491  *    1.860654  *&amp;#013;&amp;#010;    24       H          2.0581105  *    1.648903  *    0.781675  *&amp;#013;&amp;#010;    25       H          0.4338331  *    0.397289  *   -2.199666  *&amp;#013;&amp;#010;&amp;#013;&amp;#010;           Empirical Formula: C11 H13 Cl  =    25 atoms&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;      MOLECULAR POINT GROUP   :   Cs  &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;                  EIGENVALUES  &amp;#013;&amp;#010; -41.91197 -37.03119 -36.16864 -33.66497 -32.84945 -29.57294 -27.02587 -25.23055&amp;#013;&amp;#010; -22.74130 -21.77005 -18.44850 -17.50234 -16.80042 -16.43582 -16.32624 -15.40533&amp;#013;&amp;#010; -15.12044 -14.76769 -13.68807 -13.47814 -13.30879 -13.26305 -13.00832 -12.67647&amp;#013;&amp;#010; -12.52506 -12.40844 -11.40244 -11.09526 -10.66031 -10.32457  -9.64954  -9.49341&amp;#013;&amp;#010;   1.07869   1.28164   1.68311   2.39317   3.36748   3.36911   3.55982   3.75630&amp;#013;&amp;#010;   3.85808   3.98114   4.20951   4.23171   4.28680   4.37813   4.40321   4.50211&amp;#013;&amp;#010;   4.53535   4.68400   4.70039   4.75304   4.79015   4.79978   4.98846   5.04157&amp;#013;&amp;#010;   5.22341   5.49981   5.72357   5.81038   5.99833&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS&amp;#013;&amp;#010;&amp;#013;&amp;#010;  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       &amp;#013;&amp;#010;    1          C          -0.160475        4.1605     1.22497     2.93551&amp;#013;&amp;#010;    2          C          -0.167593        4.1676     1.22748     2.94011&amp;#013;&amp;#010;    3          C          -0.103458        4.1035     1.20271     2.90075&amp;#013;&amp;#010;    4          C          -0.080897        4.0809     1.20174     2.87916&amp;#013;&amp;#010;    5          C          -0.081543        4.0815     1.20171     2.87984&amp;#013;&amp;#010;    6          C          -0.098474        4.0985     1.20015     2.89833&amp;#013;&amp;#010;    7          C          -0.103442        4.1034     1.20259     2.90085&amp;#013;&amp;#010;    8          C          -0.167489        4.1675     1.22744     2.94005&amp;#013;&amp;#010;    9          C          -0.160372        4.1604     1.22506     2.93531&amp;#013;&amp;#010;   10          C          -0.098582        4.0986     1.20016     2.89842&amp;#013;&amp;#010;   11          C          -0.131657        4.1317     1.23703     2.89462&amp;#013;&amp;#010;   12         Cl          -0.062157        7.0622     1.98267     5.07949&amp;#013;&amp;#010;   13          H           0.122445        0.8776     0.87756&amp;#013;&amp;#010;   14          H           0.124612        0.8754     0.87539&amp;#013;&amp;#010;   15          H           0.099637        0.9004     0.90036&amp;#013;&amp;#010;   16          H           0.094216        0.9058     0.90578&amp;#013;&amp;#010;   17          H           0.093190        0.9068     0.90681&amp;#013;&amp;#010;   18          H           0.101723        0.8983     0.89828&amp;#013;&amp;#010;   19          H           0.099787        0.9002     0.90021&amp;#013;&amp;#010;   20          H           0.094124        0.9059     0.90588&amp;#013;&amp;#010;   21          H           0.124596        0.8754     0.87540&amp;#013;&amp;#010;   22          H           0.122525        0.8775     0.87748&amp;#013;&amp;#010;   23          H           0.093334        0.9067     0.90667&amp;#013;&amp;#010;   24          H           0.101790        0.8982     0.89821&amp;#013;&amp;#010;   25          H           0.144159        0.8558     0.85584&amp;#013;&amp;#010; DIPOLE           X         Y         Z       TOTAL&amp;#013;&amp;#010; POINT-CHG.    -0.102    -1.334     0.471     1.418&amp;#013;&amp;#010; HYBRID         0.011    -0.023    -0.063     0.068&amp;#013;&amp;#010; SUM           -0.090    -1.357     0.408     1.420&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          CARTESIAN COORDINATES &amp;#013;&amp;#010;&amp;#013;&amp;#010;    NO.       ATOM               X         Y         Z&amp;#013;&amp;#010;&amp;#013;&amp;#010;     1         C                 -1.0100    1.6191    1.7213&amp;#013;&amp;#010;     2         C                 -0.4149   -2.0959   -1.4165&amp;#013;&amp;#010;     3         C                 -1.3660   -1.1228   -0.8301&amp;#013;&amp;#010;     4         C                 -0.7200    0.1236   -0.2810&amp;#013;&amp;#010;     5         C                  0.7722    0.1144    0.0130&amp;#013;&amp;#010;     6         C                 -1.6559    0.9123    0.5920&amp;#013;&amp;#010;     7         C                  1.5651   -1.1387   -0.2554&amp;#013;&amp;#010;     8         C                  0.8950   -2.1049   -1.1570&amp;#013;&amp;#010;     9         C                  0.2989    1.6112    1.9792&amp;#013;&amp;#010;    10         C                  1.3168    0.8973    1.1752&amp;#013;&amp;#010;    11         C                  0.2415    0.8416   -1.2036&amp;#013;&amp;#010;    12        Cl                  0.2867    2.5530   -1.3470&amp;#013;&amp;#010;    13         H                 -1.7068    2.1811    2.3653&amp;#013;&amp;#010;    14         H                 -0.8665   -2.8481   -2.0831&amp;#013;&amp;#010;    15         H                 -1.9296   -1.6442   -0.0059&amp;#013;&amp;#010;    16         H                 -2.1197   -0.8172   -1.6064&amp;#013;&amp;#010;    17         H                 -2.4418    0.2248    1.0147&amp;#013;&amp;#010;    18         H                 -2.1926    1.6667   -0.0499&amp;#013;&amp;#010;    19         H                  1.7784   -1.6611    0.7190&amp;#013;&amp;#010;    20         H                  2.5546   -0.8386   -0.6970&amp;#013;&amp;#010;    21         H                  1.5563   -2.8661   -1.6010&amp;#013;&amp;#010;    22         H                  0.7063    2.1663    2.8411&amp;#013;&amp;#010;    23         H                  1.8836    0.2065    1.8607&amp;#013;&amp;#010;    24         H                  2.0581    1.6489    0.7817&amp;#013;&amp;#010;    25         H                  0.4338    0.3973   -2.1997&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          ATOMIC ORBITAL ELECTRON POPULATIONS&amp;#013;&amp;#010;&amp;#013;&amp;#010;   1.22497   0.95071   1.00259   0.98220   1.22748   0.93964   0.99514   1.00533&amp;#013;&amp;#010;   1.20271   0.97243   0.92518   1.00314   1.20174   0.91088   0.97214   0.99613&amp;#013;&amp;#010;   1.20171   0.94842   0.97154   0.95988   1.20015   0.96642   0.98318   0.94873&amp;#013;&amp;#010;   1.20259   0.98001   0.92502   0.99582   1.22744   0.95086   0.99517   0.99402&amp;#013;&amp;#010;   1.22506   0.93589   1.00234   0.99707   1.20016   0.97455   0.98319   0.94068&amp;#013;&amp;#010;   1.23703   1.06845   0.84963   0.97654   1.98267   1.97817   1.12417   1.97715&amp;#013;&amp;#010;   0.87756   0.87539   0.90036   0.90578   0.90681   0.89828   0.90021   0.90588&amp;#013;&amp;#010;   0.87540   0.87748   0.90667   0.89821   0.85584&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010; TOTAL CPU TIME:             1.14 SECONDS&amp;#013;&amp;#010;&amp;#013;&amp;#010; == MOPAC DONE ==&amp;#013;&amp;#010;&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; ** Site#: 1000        E-mail support: MrMOPAC@OpenMOPAC.net                  **&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational  **&amp;#013;&amp;#010; ** Chemistry, Version 9.03CS web: HTTP://OpenMOPAC.net                       **&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; **                                                                           **&amp;#013;&amp;#010; **                                MOPAC2009                                  **&amp;#013;&amp;#010; **                                                                           **&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010;&amp;#013;&amp;#010;                            PM6 CALCULATION RESULTS&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010; *  CALCULATION DONE:                                Fri Feb 25 15:47:37 2011  *&amp;#013;&amp;#010; *  PM6      - The PM6 Hamiltonian to be used&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *                 CHARGE ON SYSTEM =     0&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *&amp;#013;&amp;#010; *  T=       - A TIME OF 172800.0 SECONDS REQUESTED&amp;#013;&amp;#010; *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS&amp;#013;&amp;#010; *  SHIFT    - A DAMPING FACTOR OF   80.00 DEFINED&amp;#013;&amp;#010; *  AUX      - OUTPUT AUXILIARY INFORMATION&amp;#013;&amp;#010; *  GRAPH    - GENERATE FILE FOR GRAPHICS&amp;#013;&amp;#010; *******************************************************************************&amp;#013;&amp;#010;AUX  PM6 CHARGE=0 GRAPH SHIFT=80&amp;#013;&amp;#010; Untitled-1&amp;#013;&amp;#010;&amp;#013;&amp;#010;   ATOM   CHEMICAL          X               Y              Z&amp;#013;&amp;#010;  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)    (ANGSTROMS)&amp;#013;&amp;#010; &amp;#013;&amp;#010;     1       C         -0.9892000  *    1.810900  *    1.615800  *&amp;#013;&amp;#010;     2       C         -0.3988000  *   -2.119100  *   -1.506700  *&amp;#013;&amp;#010;     3       C         -1.3647000  *   -1.165400  *   -0.861000  *&amp;#013;&amp;#010;     4       C         -0.7201000  *    0.071900  *   -0.249100  *&amp;#013;&amp;#010;     5       C          0.7616000  *    0.063200  *    0.042200  *&amp;#013;&amp;#010;     6       C         -1.6535000  *    0.878600  *    0.644000  *&amp;#013;&amp;#010;     7       C          1.5758000  *   -1.182700  *   -0.282900  *&amp;#013;&amp;#010;     8       C          0.9155000  *   -2.126800  *   -1.248300  *&amp;#013;&amp;#010;     9       C          0.3243000  *    1.803200  *    1.874100  *&amp;#013;&amp;#010;    10       C          1.2965000  *    0.861300  *    1.223900  *&amp;#013;&amp;#010;    11       C          0.2363000  *    0.786200  *   -1.178400  *&amp;#013;&amp;#010;    12      Cl          0.2408000  *    2.546400  *   -1.149100  *&amp;#013;&amp;#010;    13       H         -1.6392000  *    2.518900  *    2.158400  *&amp;#013;&amp;#010;    14       H         -0.8167000  *   -2.873000  *   -2.196300  *&amp;#013;&amp;#010;    15       H         -1.9143000  *   -1.739200  *   -0.079100  *&amp;#013;&amp;#010;    16       H         -2.1048000  *   -0.821300  *   -1.621500  *&amp;#013;&amp;#010;    17       H         -2.2602000  *    0.177700  *    1.264400  *&amp;#013;&amp;#010;    18       H         -2.3632000  *    1.444400  *   -0.003200  *&amp;#013;&amp;#010;    19       H          1.7820000  *   -1.760900  *    0.647600  *&amp;#013;&amp;#010;    20       H          2.5526000  *   -0.848600  *   -0.705900  *&amp;#013;&amp;#010;    21       H          1.5548000  *   -2.886900  *   -1.730000  *&amp;#013;&amp;#010;    22       H          0.7285000  *    2.505100  *    2.623900  *&amp;#013;&amp;#010;    23       H          1.6152000  *    0.155000  *    2.026200  *&amp;#013;&amp;#010;    24       H          2.2047000  *    1.417600  *    0.894800  *&amp;#013;&amp;#010;    25       H          0.4360000  *    0.483300  *   -2.203600  *&amp;#013;&amp;#010; &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          CARTESIAN COORDINATES &amp;#013;&amp;#010;&amp;#013;&amp;#010;    NO.       ATOM         X         Y         Z&amp;#013;&amp;#010;&amp;#013;&amp;#010;     1         C       -0.9892    1.8109    1.6158&amp;#013;&amp;#010;     2         C       -0.3988   -2.1191   -1.5067&amp;#013;&amp;#010;     3         C       -1.3647   -1.1654   -0.8610&amp;#013;&amp;#010;     4         C       -0.7201    0.0719   -0.2491&amp;#013;&amp;#010;     5         C        0.7616    0.0632    0.0422&amp;#013;&amp;#010;     6         C       -1.6535    0.8786    0.6440&amp;#013;&amp;#010;     7         C        1.5758   -1.1827   -0.2829&amp;#013;&amp;#010;     8         C        0.9155   -2.1268   -1.2483&amp;#013;&amp;#010;     9         C        0.3243    1.8032    1.8741&amp;#013;&amp;#010;    10         C        1.2965    0.8613    1.2239&amp;#013;&amp;#010;    11         C        0.2363    0.7862   -1.1784&amp;#013;&amp;#010;    12        Cl        0.2408    2.5464   -1.1491&amp;#013;&amp;#010;    13         H       -1.6392    2.5189    2.1584&amp;#013;&amp;#010;    14         H       -0.8167   -2.8730   -2.1963&amp;#013;&amp;#010;    15         H       -1.9143   -1.7392   -0.0791&amp;#013;&amp;#010;    16         H       -2.1048   -0.8213   -1.6215&amp;#013;&amp;#010;    17         H       -2.2602    0.1777    1.2644&amp;#013;&amp;#010;    18         H       -2.3632    1.4444   -0.0032&amp;#013;&amp;#010;    19         H        1.7820   -1.7609    0.6476&amp;#013;&amp;#010;    20         H        2.5526   -0.8486   -0.7059&amp;#013;&amp;#010;    21         H        1.5548   -2.8869   -1.7300&amp;#013;&amp;#010;    22         H        0.7285    2.5051    2.6239&amp;#013;&amp;#010;    23         H        1.6152    0.1550    2.0262&amp;#013;&amp;#010;    24         H        2.2047    1.4176    0.8948&amp;#013;&amp;#010;    25         H        0.4360    0.4833   -2.2036&amp;#013;&amp;#010;&amp;#013;&amp;#010; General Reference for PM6:&amp;#013;&amp;#010; &quot;Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations&amp;#013;&amp;#010; and Application to 70 Elements&quot;, J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007)&amp;#013;&amp;#010; URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf&amp;#013;&amp;#010;&amp;#013;&amp;#010;           Empirical Formula: C11 H13 Cl  =    25 atoms&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;      MOLECULAR POINT GROUP   :   Cs  &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =   32&amp;#013;&amp;#010;&amp;#013;&amp;#010;      Geometry optimization using EF&amp;#013;&amp;#010;&amp;#013;&amp;#010;          DIAGONAL MATRIX USED AS START HESSIAN&amp;#013;&amp;#010;&amp;#013;&amp;#010; CYCLE:     1 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    56.962 HEAT: 22.74687&amp;#013;&amp;#010; CYCLE:     2 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:    67.473 HEAT: 22.41427&amp;#013;&amp;#010; CYCLE:     3 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    53.482 HEAT: 21.84938&amp;#013;&amp;#010; CYCLE:     4 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    46.132 HEAT: 21.18165&amp;#013;&amp;#010; CYCLE:     5 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:    47.750 HEAT: 21.14751&amp;#013;&amp;#010; CYCLE:     6 TIME:   0.062 TIME LEFT:  2.00D  GRAD.:    21.871 HEAT: 20.43469&amp;#013;&amp;#010; CYCLE:     7 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:    14.934 HEAT: 20.28761&amp;#013;&amp;#010; CYCLE:     8 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    14.531 HEAT: 20.18391&amp;#013;&amp;#010; CYCLE:     9 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:    18.463 HEAT: 20.13029&amp;#013;&amp;#010; CYCLE:    10 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    14.733 HEAT: 20.03300&amp;#013;&amp;#010; CYCLE:    11 TIME:   0.062 TIME LEFT:  2.00D  GRAD.:    12.875 HEAT: 19.99824&amp;#013;&amp;#010; CYCLE:    12 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:    12.367 HEAT: 19.98601&amp;#013;&amp;#010; CYCLE:    13 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     8.362 HEAT: 19.95067&amp;#013;&amp;#010; CYCLE:    14 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     7.977 HEAT: 19.94264&amp;#013;&amp;#010; CYCLE:    15 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:     3.241 HEAT: 19.92415&amp;#013;&amp;#010; CYCLE:    16 TIME:   0.062 TIME LEFT:  2.00D  GRAD.:     2.561 HEAT: 19.91987&amp;#013;&amp;#010; CYCLE:    17 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.376 HEAT: 19.91699&amp;#013;&amp;#010; CYCLE:    18 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.974 HEAT: 19.90865&amp;#013;&amp;#010; CYCLE:    19 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.765 HEAT: 19.90296&amp;#013;&amp;#010; CYCLE:    20 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:     4.073 HEAT: 19.90008&amp;#013;&amp;#010; CYCLE:    21 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     4.704 HEAT: 19.89903&amp;#013;&amp;#010; CYCLE:    22 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.451 HEAT: 19.89457&amp;#013;&amp;#010; CYCLE:    23 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.178 HEAT: 19.88981&amp;#013;&amp;#010; CYCLE:    24 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.447 HEAT: 19.88988&amp;#013;&amp;#010; CYCLE:    25 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.271 HEAT: 19.88620&amp;#013;&amp;#010; CYCLE:    26 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.910 HEAT: 19.88485&amp;#013;&amp;#010; CYCLE:    27 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     1.423 HEAT: 19.88129&amp;#013;&amp;#010; CYCLE:    28 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     1.827 HEAT: 19.87846&amp;#013;&amp;#010; CYCLE:    29 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:     1.841 HEAT: 19.87496&amp;#013;&amp;#010; CYCLE:    30 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.340 HEAT: 19.87022&amp;#013;&amp;#010; CYCLE:    31 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.626 HEAT: 19.86577&amp;#013;&amp;#010; CYCLE:    32 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     2.073 HEAT: 19.85979&amp;#013;&amp;#010; CYCLE:    33 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.419 HEAT: 19.85142&amp;#013;&amp;#010; CYCLE:    34 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.783 HEAT: 19.84419&amp;#013;&amp;#010; CYCLE:    35 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.299 HEAT: 19.83556&amp;#013;&amp;#010; CYCLE:    36 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     3.127 HEAT: 19.81237&amp;#013;&amp;#010; CYCLE:    37 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     4.679 HEAT: 19.79980&amp;#013;&amp;#010; CYCLE:    38 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.550 HEAT: 19.78753&amp;#013;&amp;#010; CYCLE:    39 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     3.475 HEAT: 19.77600&amp;#013;&amp;#010; CYCLE:    40 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     2.960 HEAT: 19.76741&amp;#013;&amp;#010; CYCLE:    41 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     1.831 HEAT: 19.76097&amp;#013;&amp;#010; CYCLE:    42 TIME:   0.016 TIME LEFT:  2.00D  GRAD.:     1.247 HEAT: 19.75745&amp;#013;&amp;#010; CYCLE:    43 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     1.292 HEAT: 19.75219&amp;#013;&amp;#010; CYCLE:    44 TIME:   0.047 TIME LEFT:  2.00D  GRAD.:     1.120 HEAT: 19.74941&amp;#013;&amp;#010; CYCLE:    45 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     0.965 HEAT: 19.74715&amp;#013;&amp;#010;&amp;#013;&amp;#010;     RMS GRADIENT =  0.96463  IS LESS THAN CUTOFF =  1.00000&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010; -------------------------------------------------------------------------------&amp;#013;&amp;#010;AUX  PM6 CHARGE=0 GRAPH SHIFT=80&amp;#013;&amp;#010; Untitled-1&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).     &amp;#013;&amp;#010;     SCF FIELD WAS ACHIEVED                                   &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;                               PM6     CALCULATION&amp;#013;&amp;#010;                                                       MOPAC2009 (Version: 9.03CS)&amp;#013;&amp;#010;                                                       Fri Feb 25 15:47:39 2011&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          FINAL HEAT OF FORMATION =         19.74715 KCAL =      82.62207 KJ&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          TOTAL ENERGY            =      -1777.62515 EV&amp;#013;&amp;#010;          ELECTRONIC ENERGY       =     -11012.79707 EV  POINT GROUP:     C1  &amp;#013;&amp;#010;          CORE-CORE REPULSION     =       9235.17191 EV&amp;#013;&amp;#010;&amp;#013;&amp;#010;          IONIZATION POTENTIAL    =          9.393932 EV&amp;#013;&amp;#010;          HOMO LUMO ENERGIES (EV) =         -9.394  1.110&amp;#013;&amp;#010;          NO. OF FILLED LEVELS    =         32&amp;#013;&amp;#010;          MOLECULAR WEIGHT        =        180.677&amp;#013;&amp;#010;&amp;#013;&amp;#010;          MOLECULAR DIMENSIONS (Angstroms)&amp;#013;&amp;#010;&amp;#013;&amp;#010;            Atom       Atom       Distance&amp;#013;&amp;#010;            H    13    H    21     7.26261&amp;#013;&amp;#010;            H    24    H    16     5.35381&amp;#013;&amp;#010;            H    19   Cl    12     4.06310&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          SCF CALCULATIONS        =         52&amp;#013;&amp;#010;          COMPUTATION TIME        =          1.513 SECONDS&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;   ATOM   CHEMICAL          X               Y              Z&amp;#013;&amp;#010;  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)    (ANGSTROMS)&amp;#013;&amp;#010; &amp;#013;&amp;#010;     1       C         -0.9960263  *    1.703780  *    1.664017  *&amp;#013;&amp;#010;     2       C         -0.4075511  *   -2.132032  *   -1.455423  *&amp;#013;&amp;#010;     3       C         -1.3714499  *   -1.168044  *   -0.832976  *&amp;#013;&amp;#010;     4       C         -0.7251256  *    0.098835  *   -0.288424  *&amp;#013;&amp;#010;     5       C          0.7848468  *    0.090757  *    0.008685  *&amp;#013;&amp;#010;     6       C         -1.6652294  *    0.914440  *    0.581648  *&amp;#013;&amp;#010;     7       C          1.5712976  *   -1.187222  *   -0.252781  *&amp;#013;&amp;#010;     8       C          0.9033202  *   -2.140594  *   -1.197004  *&amp;#013;&amp;#010;     9       C          0.3136014  *    1.695497  *    1.922275  *&amp;#013;&amp;#010;    10       C          1.3341905  *    0.895553  *    1.173176  *&amp;#013;&amp;#010;    11       C          0.2453023  *    0.835418  *   -1.213740  *&amp;#013;&amp;#010;    12      Cl          0.2384474  *    2.582134  *   -1.177177  *&amp;#013;&amp;#010;    13       H         -1.6799528  *    2.317584  *    2.251600  *&amp;#013;&amp;#010;    14       H         -0.8579713  *   -2.851022  *   -2.138468  *&amp;#013;&amp;#010;    15       H         -1.9029602  *   -1.694333  *   -0.008043  *&amp;#013;&amp;#010;    16       H         -2.1533944  *   -0.883541  *   -1.568563  *&amp;#013;&amp;#010;    17       H         -2.4231949  *    0.249616  *    1.049748  *&amp;#013;&amp;#010;    18       H         -2.2370288  *    1.612502  *   -0.072497  *&amp;#013;&amp;#010;    19       H          1.7365618  *   -1.717720  *    0.712298  *&amp;#013;&amp;#010;    20       H          2.5792570  *   -0.919254  *   -0.634183  *&amp;#013;&amp;#010;    21       H          1.5698037  *   -2.868351  *   -1.658729  *&amp;#013;&amp;#010;    22       H          0.7298875  *    2.302498  *    2.727083  *&amp;#013;&amp;#010;    23       H          1.8492595  *    0.222405  *    1.892652  *&amp;#013;&amp;#010;    24       H          2.1211687  *    1.584109  *    0.787718  *&amp;#013;&amp;#010;    25       H          0.4459157  *    0.464275  *   -2.222158  *&amp;#013;&amp;#010;&amp;#013;&amp;#010;           Empirical Formula: C11 H13 Cl  =    25 atoms&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;      MOLECULAR POINT GROUP   :   C1  &amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;                  EIGENVALUES  &amp;#013;&amp;#010; -31.10738 -28.29527 -27.23710 -26.96679 -25.60464 -24.98808 -23.62836 -22.53810&amp;#013;&amp;#010; -20.59843 -19.74445 -17.51929 -17.19365 -16.15590 -16.15342 -15.81206 -15.13554&amp;#013;&amp;#010; -14.94339 -14.60189 -13.66899 -13.58717 -13.25769 -13.10518 -12.77768 -12.47864&amp;#013;&amp;#010; -12.36730 -11.83944 -11.04380 -10.74915 -10.35170  -9.85715  -9.70326  -9.39393&amp;#013;&amp;#010;   1.11017   1.34400   1.40971   2.40559   3.47845   3.62307   3.76950   4.07593&amp;#013;&amp;#010;   4.16084   4.20313   4.33287   4.53633   4.64469   4.79803   5.47883   5.52490&amp;#013;&amp;#010;   5.63459   5.68942   5.79353   5.80741   5.90915   6.02752   6.06811   6.10164&amp;#013;&amp;#010;   6.14656   6.29285   6.34112   6.35530   6.54688  89.31233  89.34522  89.41756&amp;#013;&amp;#010;  89.75908  89.76154&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS&amp;#013;&amp;#010;&amp;#013;&amp;#010;  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       d-Pop       &amp;#013;&amp;#010;    1          C          -0.146273        4.1463     1.10623     3.04004&amp;#013;&amp;#010;    2          C          -0.155529        4.1555     1.10897     3.04656&amp;#013;&amp;#010;    3          C          -0.287889        4.2879     1.08441     3.20348&amp;#013;&amp;#010;    4          C           0.043571        3.9564     1.08079     2.87564&amp;#013;&amp;#010;    5          C           0.043581        3.9564     1.08080     2.87562&amp;#013;&amp;#010;    6          C          -0.278823        4.2788     1.08211     3.19672&amp;#013;&amp;#010;    7          C          -0.287835        4.2878     1.08452     3.20331&amp;#013;&amp;#010;    8          C          -0.155808        4.1558     1.10909     3.04672&amp;#013;&amp;#010;    9          C          -0.146623        4.1466     1.10618     3.04044&amp;#013;&amp;#010;   10          C          -0.278574        4.2786     1.08204     3.19654&amp;#013;&amp;#010;   11          C          -0.186948        4.1869     1.11803     3.06892&amp;#013;&amp;#010;   12         Cl          -0.127494        7.1275     1.98880     5.13111     0.00758&amp;#013;&amp;#010;   13          H           0.136825        0.8632     0.86317&amp;#013;&amp;#010;   14          H           0.139779        0.8602     0.86022&amp;#013;&amp;#010;   15          H           0.157523        0.8425     0.84248&amp;#013;&amp;#010;   16          H           0.150281        0.8497     0.84972&amp;#013;&amp;#010;   17          H           0.147908        0.8521     0.85209&amp;#013;&amp;#010;   18          H           0.159819        0.8402     0.84018&amp;#013;&amp;#010;   19          H           0.157609        0.8424     0.84239&amp;#013;&amp;#010;   20          H           0.150216        0.8498     0.84978&amp;#013;&amp;#010;   21          H           0.139835        0.8602     0.86017&amp;#013;&amp;#010;   22          H           0.136811        0.8632     0.86319&amp;#013;&amp;#010;   23          H           0.147945        0.8521     0.85206&amp;#013;&amp;#010;   24          H           0.159597        0.8404     0.84040&amp;#013;&amp;#010;   25          H           0.180494        0.8195     0.81951&amp;#013;&amp;#010; DIPOLE           X         Y         Z       TOTAL&amp;#013;&amp;#010; POINT-CHG.    -0.154    -2.152     0.743     2.282&amp;#013;&amp;#010; HYBRID         0.016     0.181    -0.080     0.198&amp;#013;&amp;#010; SUM           -0.138    -1.972     0.662     2.085&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          CARTESIAN COORDINATES &amp;#013;&amp;#010;&amp;#013;&amp;#010;    NO.       ATOM               X         Y         Z&amp;#013;&amp;#010;&amp;#013;&amp;#010;     1         C                 -0.9960    1.7038    1.6640&amp;#013;&amp;#010;     2         C                 -0.4076   -2.1320   -1.4554&amp;#013;&amp;#010;     3         C                 -1.3714   -1.1680   -0.8330&amp;#013;&amp;#010;     4         C                 -0.7251    0.0988   -0.2884&amp;#013;&amp;#010;     5         C                  0.7848    0.0908    0.0087&amp;#013;&amp;#010;     6         C                 -1.6652    0.9144    0.5816&amp;#013;&amp;#010;     7         C                  1.5713   -1.1872   -0.2528&amp;#013;&amp;#010;     8         C                  0.9033   -2.1406   -1.1970&amp;#013;&amp;#010;     9         C                  0.3136    1.6955    1.9223&amp;#013;&amp;#010;    10         C                  1.3342    0.8956    1.1732&amp;#013;&amp;#010;    11         C                  0.2453    0.8354   -1.2137&amp;#013;&amp;#010;    12        Cl                  0.2384    2.5821   -1.1772&amp;#013;&amp;#010;    13         H                 -1.6800    2.3176    2.2516&amp;#013;&amp;#010;    14         H                 -0.8580   -2.8510   -2.1385&amp;#013;&amp;#010;    15         H                 -1.9030   -1.6943   -0.0080&amp;#013;&amp;#010;    16         H                 -2.1534   -0.8835   -1.5686&amp;#013;&amp;#010;    17         H                 -2.4232    0.2496    1.0497&amp;#013;&amp;#010;    18         H                 -2.2370    1.6125   -0.0725&amp;#013;&amp;#010;    19         H                  1.7366   -1.7177    0.7123&amp;#013;&amp;#010;    20         H                  2.5793   -0.9193   -0.6342&amp;#013;&amp;#010;    21         H                  1.5698   -2.8684   -1.6587&amp;#013;&amp;#010;    22         H                  0.7299    2.3025    2.7271&amp;#013;&amp;#010;    23         H                  1.8493    0.2224    1.8927&amp;#013;&amp;#010;    24         H                  2.1212    1.5841    0.7877&amp;#013;&amp;#010;    25         H                  0.4459    0.4643   -2.2222&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;          ATOMIC ORBITAL ELECTRON POPULATIONS&amp;#013;&amp;#010;&amp;#013;&amp;#010;   1.10623   1.00914   1.02184   1.00907   1.10897   0.98914   1.02635   1.03107&amp;#013;&amp;#010;   1.08441   1.06439   1.01718   1.12191   1.08079   0.92374   0.95603   0.99588&amp;#013;&amp;#010;   1.08080   0.97010   0.95473   0.95079   1.08211   1.05950   1.08614   1.05108&amp;#013;&amp;#010;   1.08452   1.08258   1.01667   1.10407   1.10909   1.00928   1.02719   1.01025&amp;#013;&amp;#010;   1.10618   0.98412   1.02138   1.03494   1.08204   1.06643   1.08627   1.04384&amp;#013;&amp;#010;   1.11803   1.16025   0.84868   1.05999   1.98880   1.98355   1.15627   1.99130&amp;#013;&amp;#010;   0.00294   0.00041   0.00120   0.00175   0.00129   0.86317   0.86022   0.84248&amp;#013;&amp;#010;   0.84972   0.85209   0.84018   0.84239   0.84978   0.86017   0.86319   0.85206&amp;#013;&amp;#010;   0.84040   0.81951&amp;#013;&amp;#010;&amp;#013;&amp;#010;           DATA FOR GRAPH WRITTEN TO DISK&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010;&amp;#013;&amp;#010; TOTAL CPU TIME:             1.53 SECONDS&amp;#013;&amp;#010;&amp;#013;&amp;#010; == MOPAC DONE ==&amp;#013;&amp;#010;"
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 id="4"
 groupName="Fragment"
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 id="5"
 atType="C Alkane"
 symbol="C"
 userNum="3"
 cartCoords="-1.36467 -1.16542 -0.861021"
/><atom
 id="6"
 atType="C Alkane"
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 cartCoords="-1.65346 0.878625 0.643976"
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 id="7"
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 cartCoords="-1.91432 -1.73918 -0.0790652"
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 id="8"
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 cartCoords="-2.10481 -0.821297 -1.62152"
/><atom
 id="9"
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 cartCoords="-2.26021 0.17773 1.26437"
/><atom
 id="10"
 atType="H"
 symbol="H"
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 cartCoords="-2.36324 1.4444 -0.00324193"
/><atom
 id="11"
 atType="C Alkane"
 symbol="C"
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 cartCoords="1.5758 -1.18265 -0.282949"
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 id="12"
 atType="C Alkane"
 symbol="C"
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 cartCoords="1.29645 0.861333 1.2239"
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 id="13"
 atType="H"
 symbol="H"
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 cartCoords="1.78203 -1.76085 0.647606"
/><atom
 id="14"
 atType="H"
 symbol="H"
 userNum="20"
 cartCoords="2.55257 -0.848599 -0.705915"
/><atom
 id="15"
 atType="H"
 symbol="H"
 userNum="23"
 cartCoords="1.61525 0.155011 2.02625"
/><atom
 id="16"
 atType="H"
 symbol="H"
 userNum="24"
 cartCoords="2.20474 1.41762 0.894784"
/><atom
 id="17"
 atType="C Alkene"
 symbol="C"
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 cartCoords="-0.989241 1.81086 1.61584"
/><atom
 id="18"
 atType="C Alkene"
 symbol="C"
 userNum="2"
 cartCoords="-0.398807 -2.11912 -1.50669"
/><atom
 id="19"
 atType="H"
 symbol="H"
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 cartCoords="-1.63918 2.51894 2.15841"
/><atom
 id="20"
 atType="H"
 symbol="H"
 userNum="14"
 cartCoords="-0.816679 -2.87297 -2.19625"
/><atom
 id="21"
 atType="C Alkene"
 symbol="C"
 userNum="8"
 cartCoords="0.915525 -2.12683 -1.2483"
/><atom
 id="22"
 atType="C Alkene"
 symbol="C"
 userNum="9"
 cartCoords="0.324339 1.80316 1.87408"
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 id="23"
 atType="H"
 symbol="H"
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 cartCoords="1.55479 -2.88687 -1.73004"
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 id="24"
 atType="H"
 symbol="H"
 userNum="22"
 cartCoords="0.72847 2.50507 2.62387"
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 id="25"
 atType="C Cyclopropane"
 symbol="C"
 userNum="4"
 cartCoords="-0.720098 0.0719055 -0.249124"
/><atom
 id="26"
 atType="C Cyclopropane"
 symbol="C"
 userNum="5"
 cartCoords="0.761577 0.0632201 0.0421608"
/><atom
 id="27"
 atType="C Cyclopropane"
 symbol="C"
 userNum="11"
 cartCoords="0.236277 0.786185 -1.17842"
/><atom
 id="28"
 atType="H"
 symbol="H"
 userNum="25"
 cartCoords="0.436038 0.483316 -2.20358"
/><atom
 id="29"
 atType="Cl"
 symbol="Cl"
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 cartCoords="0.240835 2.54641 -1.14912"
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 id="30"
 bondAtom1="5"
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 id="31"
 bondAtom1="5"
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 id="32"
 bondAtom1="6"
 bondAtom2="9"
 bondOrderType="0"
 bondOrder="1"
/><bond
 id="33"
 bondAtom1="6"
 bondAtom2="10"
 bondOrderType="0"
 bondOrder="1"
/><bond
 id="34"
 bondAtom1="11"
 bondAtom2="13"
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/><bond
 id="35"
 bondAtom1="11"
 bondAtom2="14"
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/><bond
 id="36"
 bondAtom1="12"
 bondAtom2="15"
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 id="37"
 bondAtom1="12"
 bondAtom2="16"
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 id="38"
 bondAtom1="18"
 bondAtom2="5"
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 id="39"
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/><bond
 id="40"
 bondAtom1="17"
 bondAtom2="19"
 bondOrderType="0"
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/><bond
 id="41"
 bondAtom1="18"
 bondAtom2="20"
 bondOrderType="0"
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/><bond
 id="42"
 bondAtom1="11"
 bondAtom2="21"
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/><bond
 id="43"
 bondAtom1="22"
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/><bond
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/><bond
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/><bond
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/><bond
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/></fragment></group><atomprop
 id="57"
 name="Atom Type"
 source="MM2"
 type="String"
 modeldependent="no"
><prop
 id="58"
 atom="5"
 value="C Alkane"
/><prop
 id="59"
 atom="6"
 value="C Alkane"
/><prop
 id="60"
 atom="7"
 value="H"
/><prop
 id="61"
 atom="8"
 value="H"
/><prop
 id="62"
 atom="9"
 value="H"
/><prop
 id="63"
 atom="10"
 value="H"
/><prop
 id="64"
 atom="11"
 value="C Alkane"
/><prop
 id="65"
 atom="12"
 value="C Alkane"
/><prop
 id="66"
 atom="13"
 value="H"
/><prop
 id="67"
 atom="14"
 value="H"
/><prop
 id="68"
 atom="15"
 value="H"
/><prop
 id="69"
 atom="16"
 value="H"
/><prop
 id="70"
 atom="17"
 value="C Alkene"
/><prop
 id="71"
 atom="18"
 value="C Alkene"
/><prop
 id="72"
 atom="19"
 value="H"
/><prop
 id="73"
 atom="20"
 value="H"
/><prop
 id="74"
 atom="21"
 value="C Alkene"
/><prop
 id="75"
 atom="22"
 value="C Alkene"
/><prop
 id="76"
 atom="23"
 value="H"
/><prop
 id="77"
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 molOrbitalNegativeAmplitudeColor="0xffff0000"
/><molecularOrbital
 id="175"
 surfIsVisible="yes"
 surfGridResolution="30"
 surfDisplayMode="Solid"
 surfColor="0xff0000ff"
 surfColorMapMode="SurfaceColor"
 surfAlphaBlending="0.4"
 surfSpecular="1"
 molOrbitalType="Orbital"
 molOrbitalIndex="61"
 molOrbitalName="LUMO+29"
 molOrbitalEnergy="0"
 molOrbitalPositiveAmplitudeColor="0xff0000ff"
 molOrbitalNegativeAmplitudeColor="0xffff0000"
/><molecularOrbital
 id="176"
 surfIsVisible="yes"
 surfGridResolution="30"
 surfDisplayMode="Solid"
 surfColor="0xff0000ff"
 surfColorMapMode="SurfaceColor"
 surfAlphaBlending="0.4"
 surfSpecular="1"
 molOrbitalType="Orbital"
 molOrbitalIndex="62"
 molOrbitalName="LUMO+30"
 molOrbitalEnergy="0"
 molOrbitalPositiveAmplitudeColor="0xff0000ff"
 molOrbitalNegativeAmplitudeColor="0xffff0000"
/><molecularOrbital
 id="177"
 surfIsVisible="yes"
 surfGridResolution="30"
 surfDisplayMode="Solid"
 surfColor="0xff0000ff"
 surfColorMapMode="SurfaceColor"
 surfAlphaBlending="0.4"
 surfSpecular="1"
 molOrbitalType="Orbital"
 molOrbitalIndex="63"
 molOrbitalName="LUMO+31"
 molOrbitalEnergy="0"
 molOrbitalPositiveAmplitudeColor="0xff0000ff"
 molOrbitalNegativeAmplitudeColor="0xffff0000"
/><molecularOrbital
 id="178"
 surfIsVisible="yes"
 surfGridResolution="30"
 surfDisplayMode="Solid"
 surfColor="0xff0000ff"
 surfColorMapMode="SurfaceColor"
 surfAlphaBlending="0.4"
 surfSpecular="1"
 molOrbitalType="Orbital"
 molOrbitalIndex="64"
 molOrbitalName="LUMO+32"
 molOrbitalEnergy="0"
 molOrbitalPositiveAmplitudeColor="0xff0000ff"
 molOrbitalNegativeAmplitudeColor="0xffff0000"
/><molecularOrbital
 id="179"
 surfIsVisible="yes"
 surfGridResolution="30"
 surfDisplayMode="Solid"
 surfColor="0xff0000ff"
 surfColorMapMode="SurfaceColor"
 surfAlphaBlending="0.4"
 surfSpecular="1"
 molOrbitalType="Orbital"
 molOrbitalIndex="65"
 molOrbitalName="LUMO+33"
 molOrbitalEnergy="0"
 molOrbitalPositiveAmplitudeColor="0xff0000ff"
 molOrbitalNegativeAmplitudeColor="0xffff0000"
/></electronicStructureCalculation></model></C3XML>