Supplementary Material (ESI) for Perkin Transactions
This journal is  The Royal Society of Chemistry 2001


SPARTAN SEMIEMPIRICAL PROGRAM: IBM            Release 5.1.3                    
  (Job run on sp1s04)
  Calculation started:  Tue Jun 20 16:22:20 2000

                                                                             

  Run type: Geometry optimization 
           (Analytical Gradient)
  Model: RHF/AM1   
  Number of shells:  55
    37 S shells
    18 P shells
  Number of basis functions:  91
  Number of electrons:  96
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

                     Cartesian Coordinates (Angstroms)
    Atom Label         X             Y             Z     
    -- --------  ------------- ------------- -------------

    O    1         -1.0800776      .9261198    -3.4926837
    C    2         -1.0993539      .0258089    -2.6309998
    C    3          -.0739076     -.1455737    -1.6122875
    C    4          1.1404890      .5260303    -1.6000921
    C    5          2.1511224      .2054445     -.5336476
    H    6          1.6723405     -.3283609      .3260646
    H    7          2.9433078     -.4575969     -.9644161
    H    8          2.6338398     1.1322290     -.1348438
    C    9          -.3559258    -1.1466119     -.5593177
    C   10         -2.2234865     -.9681363    -2.6263406
    H   11         -2.9397010     -.7161808    -1.8058696
    H   12         -2.7703189     -.9359044    -3.5998732
    H   13         -1.8324669    -2.0012898    -2.4590285
    N   14          1.4775656     1.4657329    -2.5309028
    H   15           .8147273     1.6983064    -3.2429235
    C   16          2.7320100     2.1473051    -2.5318433
    H   17          2.7958974     2.8732194    -1.6749446
    H   18          3.5844851     1.4199835    -2.4442325
    H   19          2.8372691     2.7156157    -3.4937273
    O   20           .1885932    -2.2550434     -.5227761
    C   21         -1.3711286     -.7276000      .4966974
    H   22         -1.9803478      .1215409      .0720172
    C   23           .2681214    -1.0675870     2.3768933
    C   24         -2.3115649    -1.8910774      .8220599
    C   25          -.9727163     1.0045190     2.2680036
    H   26         -1.7076108     1.6538097     1.7687879
    C   27          -.3448476     1.4380644     3.4353551
    H   28          -.5883223     2.4265534     3.8517543
    C   29           .5867218      .6215851     4.0753256
    H   30          1.0782893      .9637247     4.9975138
    H   31           .5078768    -2.0553627     1.9493933
    C   32           .8926249     -.6314755     3.5434493
    H   33          1.6263488    -1.2787442     4.0459589
    C   34          -.6719274     -.2529155     1.7323780
    H   35         -1.7279975    -2.7369856     1.2029857
    H   36         -2.8449500    -2.1946160     -.0860043
    H   37         -3.0349797    -1.5745312     1.5821161

  Point Group = C1  Order =  1 Nsymop =  1
  This system has 105 degrees of freedom

  Initial Hessian option
   Hessian from MMFF94     calculation used.
                        Max.      Max.        Neg. 
 Cycle        Energy    Grad.     Dist.       Eigen
     1       -47.3708    .01762    .00197       6
     2       -43.2258    .04963    .01322       5
     3       -39.7539    .04904    .00837       4
     4       -38.5370    .04923    .00399       3
     5       -47.2627    .00896    .03675       3
     6       -46.7547    .01267    .02563       2
     7       -47.6617    .00742    .04013       2
     8       -47.5893    .00709    .08716       1
     9       -47.6729    .00541    .01009
    10       -47.8888    .00253    .00721
    11       -47.9220    .00141    .00428
    12       -47.9380    .00099    .00058
    13       -47.9440    .00034    .00114
    14       -47.9482    .00033    .00222
    15       -47.9517    .00024    .00341
    16       -47.9541    .00023    .00200
    17       -47.9551    .00022    .00041
    18       -47.9556    .00008    .00002

                                                                               


                     Cartesian Coordinates (Angstroms)
    Atom Label         X             Y             Z     
    -- --------  ------------- ------------- -------------

    O    1         -1.0773840      .9178582    -3.4979506
    C    2         -1.0977023      .0195965    -2.6340899
    C    3          -.0737030     -.1491584    -1.6132997
    C    4          1.1401298      .5232684    -1.6006823
    C    5          2.1494793      .2098626     -.5308201
    H    6          1.6773463     -.3466726      .3178054
    H    7          2.9607547     -.4284719     -.9636837
    H    8          2.6069727     1.1428705     -.1166368
    C    9          -.3580448    -1.1476343     -.5584672
    C   10         -2.2217318     -.9744705    -2.6286692
    H   11         -2.9392840     -.7209108    -1.8097467
    H   12         -2.7672379     -.9445471    -3.6030181
    H   13         -1.8307527    -2.0072256    -2.4586326
    N   14          1.4789612     1.4593880    -2.5347506
    H   15           .8172666     1.6898262    -3.2483879
    C   16          2.7286724     2.1495219    -2.5291972
    H   17          2.7792373     2.8835360    -1.6783157
    H   18          3.5853305     1.4292661    -2.4265557
    H   19          2.8396130     2.7099745    -3.4951182
    O   20           .1833800    -2.2575681     -.5203110
    C   21         -1.3718236     -.7236866      .4969501
    H   22         -1.9772110      .1277612      .0714635
    C   23           .2666902    -1.0696088     2.3764344
    C   24         -2.3094323    -1.8728803      .8202584
    C   25          -.9669843     1.0067516     2.2685990
    H   26         -1.7001041     1.6585628     1.7700908
    C   27          -.3368727     1.4379347     3.4356167
    H   28          -.5766169     2.4271919     3.8523428
    C   29           .5922726      .6181485     4.0748831
    H   30          1.0856433      .9584562     4.9967880
    H   31           .5026917    -2.0581883     1.9486520
    C   32           .8934243     -.6359169     3.5426873
    H   33          1.6251620    -1.2858649     4.0446445
    C   34          -.6707896     -.2515009     1.7325364
    H   35         -1.7288149    -2.7494468     1.1981558
    H   36         -2.8630666    -2.1837750     -.0986630
    H   37         -3.0454723    -1.5622485     1.5990875

  Heat of Formation:      -47.956 kcal/mol
   ...Checking CXX 99

    ** Archive file written to unit 12 **

  Total Cpu time:        0 mins. 27.65 secs.
  Total Wall time:       1 mins. 25.30 secs.
  Memory Used:          4.519 Mb
  Calculation finished:  Tue Jun 20 16:23:46 2000

SPARTAN PROPERTIES PACKAGE: IBM            Release 5.1.3                       

  Total Property Cpu time:    0 mins.   .35 secs.
