.out

*******************************************************************************
 ** Site#: XXXXX        For non-commercial use only     Version 14.014L 64BITS**
 *******************************************************************************
 ** Cite this work as:                                                        **
 **                                                                           **
 ** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry,      **
 **  Version 14.014L web: HTTP://OpenMOPAC.net         Days remaining: 348    **
 **                                                                           **
 **                                 AND                                       **
 **                                                                           **
 ** (b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081.     **
 **                DOI: 10.1021/ct3004645.                                    **
 *******************************************************************************
 **                                                                           **
 **                                MOPAC2012                                  **
 **                                                                           **
 *******************************************************************************

                            RM1 CALCULATION RESULTS


 *******************************************************************************
 *  CALCULATION DONE:                                Fri Jan 31 11:11:06 2014  *
 *  SPARKLE  - Use SPARKLES when they exist.
 *  RM1      - The RM1 Hamiltonian to be used
 *
 *
 *
 *                 CHARGE ON SYSTEM =     2
 *
 *
 *
 *  XYZ      - CARTESIAN COORDINATE SYSTEM TO BE USED
 *  BFGS     - USE THE BFGS GEOMETRY OPTIMIZER
 *  T=       - A TIME OF 172800.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS
 *  GNORM=   - EXIT WHEN GRADIENT NORM DROPS BELOW  0.250    
 *******************************************************************************
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD

   ATOM   CHEMICAL          X               Y               Z
  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)     (ANGSTROMS)
 
     1      Eu          0.00000000  *   0.00000000  *   0.00000000  *
     2       O          2.40130002  *   0.00000000  *   0.00000000  *
     3       O          0.69272495  *   2.31174154  *   0.00000000  *
     4       O         -1.74208941  *  -1.42261241  *   0.88114810  *
     5       O          0.59473008  *   0.28616239  *   2.33616110  *
     6       O         -1.88991756  *   0.17864001  *  -1.53325646  *
     7       O          0.78618133  *   0.59319981  *  -2.24496885  *
     8       O         -1.71849639  *   1.45177465  *   1.02826190  *
     9       O          0.90508214  *  -2.20800854  *   0.70035724  *
    10       O          0.42283274  *  -2.04366622  *  -1.40775102  *
    11       H          0.37967013  *   0.38556078  *  -2.91434072  *
    12       H          2.87373633  *  -0.42135843  *   0.27326044  *
    13       H          0.25306359  *   2.68419559  *  -0.01458884  *
    14       H         -1.57504704  *  -2.38328202  *   0.75430366  *
    15       H         -1.46067681  *   1.86680515  *   1.86564419  *
    16       H         -1.76867051  *   0.72069655  *  -2.20610873  *
    17       O          1.34378762  *  -3.86708382  *  -0.65955928  *
    18       H          0.22181608  *   0.63212104  *   2.95801273  *
    19       H          1.23272418  *   0.06905574  *   2.51713941  *
    20       N          0.91123357  *  -2.74292616  *  -0.46700128  *
    21       C          1.89697846  *   1.40491868  *  -2.66064429  *
    22       H          1.92354894  *   1.34108184  *  -3.63820191  *
    23       C          3.21040236  *   0.81825332  *  -2.15131384  *
    24       H          3.89675095  *   1.27038267  *  -2.61385276  *
    25       H          3.38320486  *  -0.03979322  *  -2.45906099  *
    26       C          3.35005184  *   0.90361758  *  -0.62906027  *
    27       H          4.17698273  *   0.66965138  *  -0.33938343  *
    28       C          3.10820801  *   2.30305163  *  -0.10322445  *
    29       H          3.80084637  *   2.80117110  *  -0.32536746  *
    30       H          3.07858663  *   2.37966562  *   1.06418940  *
    31       C          1.82958937  *   2.94494796  *  -0.63733023  *
    32       H          1.80311696  *   3.83633627  *  -0.44973049  *
    33       C          1.69270438  *   2.84098678  *  -2.13731385  *
    34       H          2.54281775  *   3.41933752  *  -2.55924717  *
    35       H          0.80436553  *   3.17809990  *  -2.36348129  *
    36       C         -3.19488073  *  -1.23160512  *   0.88534922  *
    37       H         -3.52615009  *  -1.95942861  *   1.25981212  *
    38       C         -3.52975435  *  -0.01378567  *   1.71620102  *
    39       H         -3.19427758  *  -0.10216073  *   2.59973137  *
    40       H         -4.52918811  *  -0.01840836  *   1.95509992  *
    41       C         -3.16993270  *   1.30312448  *   1.04270299  *
    42       H         -3.69513481  *   2.00927164  *   1.63338646  *
    43       C         -3.69507304  *   1.37915277  *  -0.38594092  *
    44       H         -3.36667208  *   2.06119287  *  -0.75073972  *
    45       H         -4.51070696  *   1.37847747  *  -0.52318261  *
    46       C         -3.33364629  *   0.17991410  *  -1.24258320  *
    47       H         -3.78416834  *   0.08780597  *  -2.25889333  *
    48       C         -3.70408394  *  -1.10971309  *  -0.55849641  *
    49       H         -3.41471395  *  -1.76110445  *  -1.04094717  *
    50       H         -4.66996008  *  -1.16723872  *  -0.55361628  *
 


          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1        Eu        0.0000    0.0000    0.0000
     2         O        2.4013    0.0000    0.0000
     3         O        0.6927    2.3117    0.0000
     4         O       -1.7421   -1.4226    0.8811
     5         O        0.5947    0.2862    2.3362
     6         O       -1.8899    0.1786   -1.5333
     7         O        0.7862    0.5932   -2.2450
     8         O       -1.7185    1.4518    1.0283
     9         O        0.9051   -2.2080    0.7004
    10         O        0.4228   -2.0437   -1.4078
    11         H        0.3797    0.3856   -2.9143
    12         H        2.8737   -0.4214    0.2733
    13         H        0.2531    2.6842   -0.0146
    14         H       -1.5750   -2.3833    0.7543
    15         H       -1.4607    1.8668    1.8656
    16         H       -1.7687    0.7207   -2.2061
    17         O        1.3438   -3.8671   -0.6596
    18         H        0.2218    0.6321    2.9580
    19         H        1.2327    0.0691    2.5171
    20         N        0.9112   -2.7429   -0.4670
    21         C        1.8970    1.4049   -2.6606
    22         H        1.9235    1.3411   -3.6382
    23         C        3.2104    0.8183   -2.1513
    24         H        3.8968    1.2704   -2.6139
    25         H        3.3832   -0.0398   -2.4591
    26         C        3.3501    0.9036   -0.6291
    27         H        4.1770    0.6697   -0.3394
    28         C        3.1082    2.3031   -0.1032
    29         H        3.8008    2.8012   -0.3254
    30         H        3.0786    2.3797    1.0642
    31         C        1.8296    2.9449   -0.6373
    32         H        1.8031    3.8363   -0.4497
    33         C        1.6927    2.8410   -2.1373
    34         H        2.5428    3.4193   -2.5592
    35         H        0.8044    3.1781   -2.3635
    36         C       -3.1949   -1.2316    0.8853
    37         H       -3.5262   -1.9594    1.2598
    38         C       -3.5298   -0.0138    1.7162
    39         H       -3.1943   -0.1022    2.5997
    40         H       -4.5292   -0.0184    1.9551
    41         C       -3.1699    1.3031    1.0427
    42         H       -3.6951    2.0093    1.6334
    43         C       -3.6951    1.3792   -0.3859
    44         H       -3.3667    2.0612   -0.7507
    45         H       -4.5107    1.3785   -0.5232
    46         C       -3.3336    0.1799   -1.2426
    47         H       -3.7842    0.0878   -2.2589
    48         C       -3.7041   -1.1097   -0.5585
    49         H       -3.4147   -1.7611   -1.0409
    50         H       -4.6700   -1.1672   -0.5536

     ===================== shared-memory parallel CPU Section ======================
     **                                                                           **
     **  MOPAC calculations will run in shared-memory parallel CPUs               **
     **                                                                           **
     **  Number of Threads = 12                                                   **
     **                                                                           **
     **                                                                           **
     **  For information on this work, see:                                       **
     **                                                                           **
     **  Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081.        **
     **        DOI: 10.1021/ct3004645.                                            **
     **                                                                           **
     ===================== shared-memory parallel CPU Section ======================
      


  H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
 Eu: (RM1): Filho, M.A.M., Dutra, J.D.L., et al RSC Adv., 2013, DOI: 10.1039/C3RA41406J

           Empirical Formula: C12 H26 N O10 Eu  =    50 atoms



      MOLECULAR POINT GROUP   :   C1  


      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =   70

      Geometry optimization using BFGS
 CYCLE:     1 TIME:   0.066 TIME LEFT:  2.00D  GRAD.:   520.417 HEAT:  347.9237        
 CYCLE:   581 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     0.270 HEAT:  208.0473    
 TEST ON GRADIENT SATISFIED
PETERS TEST SATISFIED

 -------------------------------------------------------------------------------
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD



     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION           
     SCF FIELD WAS ACHIEVED                                   


                              RM1 CALCULATION
                                                       MOPAC2012 (Version: 14.014L)
                                                       Fri Jan 31 11:11:29 2014
                                                       No. of days left = 348




          FINAL HEAT OF FORMATION =        208.04718 KCAL/MOL =     870.46940 KJ/MOL


          TOTAL ENERGY            =      -5263.90216 EV
          ELECTRONIC ENERGY       =     -40922.02128 EV  POINT GROUP:     C1  
          CORE-CORE REPULSION     =      35658.11912 EV
          COSMO AREA              =        320.74 SQUARE ANGSTROMS
          COSMO VOLUME            =        417.57 CUBIC ANGSTROMS

          GRADIENT NORM           =          0.23148
          IONIZATION POTENTIAL    =         17.665261 EV
          HOMO LUMO ENERGIES (EV) =        -17.665 -5.168
          NO. OF FILLED LEVELS    =         70
          MOLECULAR WEIGHT        =        496.302

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H    24    H    40     9.88931
            H    32    O    17     8.00892
            H    47    H    18     6.68211


          SCF CALCULATIONS        =       1004
 
          WALL-CLOCK TIME         =         22.637 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 28.874 SECONDS




   ATOM   CHEMICAL          X               Y               Z
  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)     (ANGSTROMS)
 
     1      Eu          0.05393040  *  -0.13990481  *  -0.13697337  *
     2       O          2.36760418  *   0.59989128  *   0.46774073  *
     3       O          0.29183539  *   2.27993277  *  -0.74057396  *
     4       O         -1.82475731  *  -1.39135547  *   0.94948046  *
     5       O          0.80686189  *  -0.78397450  *   2.18147414  *
     6       O         -2.06981553  *  -0.06425754  *  -1.45155369  *
     7       O          1.47493524  *   0.15849509  *  -2.17584038  *
     8       O         -1.48705704  *   1.44454940  *   1.04848435  *
     9       O          0.55583433  *  -2.51141293  *   0.13917363  *
    10       O         -0.03620710  *  -1.95553176  *  -1.76919588  *
    11       H          1.49330707  *  -0.45735989  *  -2.94244354  *
    12       H          2.95870407  *   0.19630966  *   1.13650174  *
    13       H         -0.42181436  *   2.94411810  *  -0.82218232  *
    14       H         -1.75498535  *  -2.31658030  *   1.26849706  *
    15       H         -1.27268667  *   2.21004784  *   1.61808775  *
    16       H         -2.17362948  *  -0.45055676  *  -2.34841451  *
    17       O          0.42956333  *  -4.04822959  *  -1.39592227  *
    18       H          0.89357972  *  -0.32830156  *   3.04070638  *
    19       H          1.05605807  *  -1.69619213  *   2.45350764  *
    20       N          0.32565076  *  -2.93004753  *  -1.03922005  *
    21       C          2.46625801  *   1.11451099  *  -2.54181016  *
    22       H          2.85549746  *   0.85941057  *  -3.56866963  *
    23       C          3.61370894  *   1.04275234  *  -1.53911521  *
    24       H          4.46644443  *   1.64787678  *  -1.92633566  *
    25       H          4.02573791  *   0.00991892  *  -1.48596029  *
    26       C          3.24248315  *   1.54994703  *  -0.15016915  *
    27       H          4.17446563  *   1.63225637  *   0.47895381  *
    28       C          2.54386020  *   2.90505086  *  -0.17780640  *
    29       H          3.30954810  *   3.68388634  *  -0.40928763  *
    30       H          2.18247962  *   3.18559503  *   0.83579078  *
    31       C          1.42548810  *   3.02312765  *  -1.20691859  *
    32       H          1.12225689  *   4.10522604  *  -1.29440350  *
    33       C          1.82170846  *   2.49641828  *  -2.58115796  *
    34       H          2.53993945  *   3.21217793  *  -3.04542211  *
    35       H          0.95235067  *   2.50602734  *  -3.27542286  *
    36       C         -3.21047178  *  -1.11308184  *   1.13514519  *
    37       H         -3.67245815  *  -1.94893831  *   1.73399588  *
    38       C         -3.34594761  *   0.19094839  *   1.91515923  *
    39       H         -2.80280782  *   0.13021654  *   2.88398096  *
    40       H         -4.41320630  *   0.31166799  *   2.21669777  *
    41       C         -2.92099274  *   1.42618578  *   1.13055008  *
    42       H         -3.24625380  *   2.35072930  *   1.68754180  *
    43       C         -3.49205729  *   1.47368095  *  -0.28333152  *
    44       H         -3.03237641  *   2.29934936  *  -0.86955537  *
    45       H         -4.56610335  *   1.76940236  *  -0.20921587  *
    46       C         -3.42290991  *   0.15940604  *  -1.05663689  *
    47       H         -4.05886025  *   0.25074050  *  -1.98336245  *
    48       C         -3.89063107  *  -1.03331758  *  -0.22817740  *
    49       H         -3.75361192  *  -1.98342955  *  -0.79241699  *
    50       H         -4.99330564  *  -0.96838265  *  -0.08182719  *
                             CARTESIAN COORDINATES

   1   Eu        0.053930397    -0.139904805    -0.136973367
   2    O        2.367604183     0.599891281     0.467740728
   3    O        0.291835386     2.279932767    -0.740573960
   4    O       -1.824757310    -1.391355466     0.949480460
   5    O        0.806861890    -0.783974499     2.181474143
   6    O       -2.069815532    -0.064257535    -1.451553690
   7    O        1.474935243     0.158495088    -2.175840379
   8    O       -1.487057040     1.444549399     1.048484347
   9    O        0.555834326    -2.511412928     0.139173631
  10    O       -0.036207100    -1.955531756    -1.769195878
  11    H        1.493307067    -0.457359886    -2.942443541
  12    H        2.958704073     0.196309663     1.136501744
  13    H       -0.421814365     2.944118105    -0.822182322
  14    H       -1.754985346    -2.316580304     1.268497061
  15    H       -1.272686668     2.210047845     1.618087755
  16    H       -2.173629478    -0.450556758    -2.348414511
  17    O        0.429563329    -4.048229593    -1.395922275
  18    H        0.893579724    -0.328301558     3.040706377
  19    H        1.056058066    -1.696192128     2.453507645
  20    N        0.325650758    -2.930047533    -1.039220047
  21    C        2.466258014     1.114510991    -2.541810156
  22    H        2.855497463     0.859410567    -3.568669631
  23    C        3.613708939     1.042752341    -1.539115213
  24    H        4.466444434     1.647876779    -1.926335656
  25    H        4.025737909     0.009918917    -1.485960288
  26    C        3.242483148     1.549947029    -0.150169147
  27    H        4.174465632     1.632256368     0.478953813
  28    C        2.543860201     2.905050858    -0.177806402
  29    H        3.309548101     3.683886340    -0.409287626
  30    H        2.182479625     3.185595027     0.835790780
  31    C        1.425488098     3.023127646    -1.206918590
  32    H        1.122256886     4.105226042    -1.294403497
  33    C        1.821708459     2.496418282    -2.581157961
  34    H        2.539939449     3.212177929    -3.045422112
  35    H        0.952350668     2.506027343    -3.275422863
  36    C       -3.210471785    -1.113081844     1.135145185
  37    H       -3.672458148    -1.948938306     1.733995879
  38    C       -3.345947613     0.190948393     1.915159232
  39    H       -2.802807818     0.130216540     2.883980955
  40    H       -4.413206297     0.311667993     2.216697775
  41    C       -2.920992736     1.426185778     1.130550076
  42    H       -3.246253800     2.350729304     1.687541801
  43    C       -3.492057292     1.473680950    -0.283331518
  44    H       -3.032376410     2.299349358    -0.869555370
  45    H       -4.566103348     1.769402360    -0.209215865
  46    C       -3.422909906     0.159406035    -1.056636892
  47    H       -4.058860250     0.250740496    -1.983362448
  48    C       -3.890631066    -1.033317582    -0.228177403
  49    H       -3.753611921    -1.983429547    -0.792416990
  50    H       -4.993305636    -0.968382647    -0.081827191


           Empirical Formula: C12 H26 N O10 Eu  =    50 atoms



      MOLECULAR POINT GROUP   :   C1  


                  EIGENVALUES  
 -47.90953 -45.99583 -45.83293 -44.06744 -43.89259 -43.61178 -43.48984 -43.38996
 -43.16942 -41.04248 -39.91252 -39.83623 -35.91802 -35.89637 -35.86159 -35.76932
 -30.75245 -29.55834 -29.51598 -29.43435 -29.37018 -27.20694 -27.06332 -26.05783
 -25.98580 -25.89459 -25.77769 -25.56815 -25.50308 -25.43188 -25.41287 -24.99331
 -24.83336 -23.81581 -23.59892 -23.54977 -23.29197 -23.21730 -22.75488 -22.70101
 -22.65696 -22.51783 -21.66371 -21.63716 -21.46014 -21.44533 -21.11416 -20.96435
 -20.91813 -19.70202 -19.68868 -19.61445 -19.48463 -19.46018 -19.39352 -19.26251
 -19.22225 -19.16020 -19.15230 -19.09763 -18.96267 -18.85934 -18.48252 -18.45504
 -17.89940 -17.87829 -17.87392 -17.76067 -17.69458 -17.66526  -5.16785  -4.45576
  -4.20579  -4.16693  -4.08391  -3.79566  -3.70500  -3.64716  -3.47958  -3.24196
  -3.23704  -3.15153  -3.12962  -3.05091  -3.00362  -2.86741  -2.84230  -2.81881
  -2.78833  -2.77950  -2.68504  -2.47762  -2.36422  -2.28090  -2.25843  -2.25181
  -2.23976  -2.21081  -2.19390  -2.17650  -2.11154  -2.01183  -1.84252  -1.79789
  -1.75703  -1.69940  -1.68197  -1.59052  -1.56603  -1.51000  -1.39144  -1.37588
  -1.30217  -1.29700  -1.18708  -1.06686   0.13047   1.26881


              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       
    1         Eu           3.000000        0.0000
    2          O          -0.570117        6.5701     1.84648     4.72364
    3          O          -0.568895        6.5689     1.84710     4.72180
    4          O          -0.557806        6.5578     1.84512     4.71269
    5          O          -0.587433        6.5874     1.82244     4.76499
    6          O          -0.567451        6.5675     1.84514     4.72231
    7          O          -0.566263        6.5663     1.84523     4.72103
    8          O          -0.572472        6.5725     1.84769     4.72478
    9          O          -0.722160        6.7222     1.93652     4.78564
   10          O          -0.712648        6.7126     1.93662     4.77603
   11          H           0.306052        0.6939     0.69395
   12          H           0.288451        0.7115     0.71155
   13          H           0.281002        0.7190     0.71900
   14          H           0.296402        0.7036     0.70360
   15          H           0.279786        0.7202     0.72021
   16          H           0.299686        0.7003     0.70031
   17          O          -0.109556        6.1096     1.92510     4.18446
   18          H           0.279538        0.7205     0.72046
   19          H           0.307862        0.6921     0.69214
   20          N           0.550056        4.4499     1.43429     3.01565
   21          C           0.124708        3.8753     1.18668     2.68862
   22          H           0.117377        0.8826     0.88262
   23          C          -0.225725        4.2257     1.18409     3.04164
   24          H           0.141025        0.8590     0.85898
   25          H           0.124954        0.8750     0.87505
   26          C           0.123343        3.8767     1.19010     2.68656
   27          H           0.113550        0.8865     0.88645
   28          C          -0.217281        4.2173     1.18223     3.03505
   29          H           0.144756        0.8552     0.85524
   30          H           0.109358        0.8906     0.89064
   31          C           0.122123        3.8779     1.19091     2.68697
   32          H           0.109947        0.8901     0.89005
   33          C          -0.222089        4.2221     1.18346     3.03863
   34          H           0.141558        0.8584     0.85844
   35          H           0.117805        0.8822     0.88220
   36          C           0.126174        3.8738     1.18665     2.68718
   37          H           0.114931        0.8851     0.88507
   38          C          -0.218193        4.2182     1.18283     3.03536
   39          H           0.113499        0.8865     0.88650
   40          H           0.142017        0.8580     0.85798
   41          C           0.120323        3.8797     1.19266     2.68702
   42          H           0.109471        0.8905     0.89053
   43          C          -0.214982        4.2150     1.18239     3.03259
   44          H           0.103781        0.8962     0.89622
   45          H           0.144082        0.8559     0.85592
   46          C           0.126413        3.8736     1.18832     2.68527
   47          H           0.115588        0.8844     0.88441
   48          C          -0.229053        4.2291     1.18499     3.04406
   49          H           0.127885        0.8721     0.87211
   50          H           0.138622        0.8614     0.86138
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.    -1.032    10.672     3.850    11.392
 HYBRID         0.150    -0.425     0.620     0.766
 SUM           -0.882    10.247     4.470    11.214


          ATOMIC ORBITAL ELECTRON POPULATIONS

    Atom      s        px        py        pz   
    1 Eu
    2  O   1.84648   1.49894   1.62312   1.60158
    3  O   1.84710   1.30363   1.50818   1.90999
    4  O   1.84512   1.37326   1.43444   1.90499
    5  O   1.82244   1.95414   1.36508   1.44576
    6  O   1.84514   1.39092   1.87754   1.45385
    7  O   1.84523   1.66680   1.48962   1.56461
    8  O   1.84769   1.35205   1.60475   1.76799
    9  O   1.93652   1.78876   1.83706   1.15982
   10  O   1.93662   1.73752   1.37326   1.66525
   11  H   0.69395
   12  H   0.71155
   13  H   0.71900
   14  H   0.70360
   15  H   0.72021
   16  H   0.70031
   17  O   1.92510   1.41966   0.98770   1.77709
   18  H   0.72046
   19  H   0.69214
   20  N   1.43429   1.01086   1.01815   0.98664
   21  C   1.18668   0.84194   0.84776   0.99891
   22  H   0.88262
   23  C   1.18409   1.00597   1.09234   0.94333
   24  H   0.85898
   25  H   0.87505
   26  C   1.19010   0.90750   0.83904   0.94002
   27  H   0.88645
   28  C   1.18223   1.01556   0.99504   1.02445
   29  H   0.85524
   30  H   0.89064
   31  C   1.19091   0.80867   0.95051   0.92779
   32  H   0.89005
   33  C   1.18346   1.07893   0.99164   0.96806
   34  H   0.85844
   35  H   0.88220
   36  C   1.18665   0.74680   0.97902   0.96136
   37  H   0.88507
   38  C   1.18283   1.09928   0.93475   1.00132
   39  H   0.88650
   40  H   0.85798
   41  C   1.19266   0.70612   1.00958   0.97132
   42  H   0.89053
   43  C   1.18239   1.09210   0.98846   0.95203
   44  H   0.89622
   45  H   0.85592
   46  C   1.18832   0.76452   0.93251   0.98824
   47  H   0.88441
   48  C   1.18499   1.06113   1.01443   0.96850
   49  H   0.87211
   50  H   0.86138



 TOTAL JOB TIME:            22.64 SECONDS

 == MOPAC DONE ==