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 16:19:12 2000

                                                                             

  Run type: Geometry optimization 
           (Analytical Gradient)
  Model: RHF/AM1   
  Number of shells:  43
    30 S shells
    13 P shells
  Number of basis functions:  69
  Number of electrons:  74
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

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

    O    1          1.0785834    -1.1758773    -2.4768426
    C    2          1.0515864     -.2255298    -1.6703875
    C    3          -.0148665     -.0163796     -.7032110
    C    4         -1.2488928     -.6546645     -.7440344
    C    5         -2.2811565     -.2379021      .2668806
    H    6         -1.8022870     -.1529447     1.2758044
    H    7         -2.6698096      .7730069     -.0192381
    H    8         -3.1387223     -.9470876      .3481443
    C    9           .2241924      .9821367      .3615260
    C   10          2.1514605      .7952393    -1.6947827
    H   11          2.9074168      .5488322     -.9086533
    H   12          2.6594238      .7866048    -2.6900721
    H   13          1.7474797     1.8177529    -1.4975550
    N   14         -1.5536433    -1.6221992    -1.6540535
    H   15          -.8554161    -1.8819873    -2.3226978
    C   16         -2.8356255    -2.2422593    -1.7582962
    H   17         -3.0536474    -2.8684755     -.8502273
    H   18         -3.6503608    -1.4759641    -1.8673402
    H   19         -2.8432376    -2.9076500    -2.6621240
    O   20          -.4260435     2.0297535      .4547678
    C   21          1.2963077      .6259655     1.3765772
    H   22          1.9449694     -.1867070      .9437101
    H   23          2.6978171     2.1691769      .7743027
    C   24          2.1570491     1.8311872     1.6912221
    C   25           .6267428      .0923281     2.6457797
    H   26          2.9072842     1.5744580     2.4764986
    H   27          1.5224908     2.6742173     2.0583767
    H   28          1.3952726     -.1667852     3.3829623
    H   29           .0393131     -.8000842     2.4013570
    H   30          -.0336806      .8618379     3.0616060

  Point Group = C1  Order =  1 Nsymop =  1
  This system has  84 degrees of freedom

  Initial Hessian option
   Hessian from MMFF94     calculation used.
                        Max.      Max.        Neg. 
 Cycle        Energy    Grad.     Dist.       Eigen
     1       -81.2681    .02035    .00185       6
     2       -77.1534    .05063    .01153       5
     3       -73.6644    .05702    .00940       4
     4       -72.3112    .05740    .00438       3
     5       -81.1749    .00985    .03364       3
     6       -80.8640    .01187    .05385       2
     7       -81.5363    .00722    .09487       2
     8       -81.6530    .00730    .01974       1
     9       -81.5954    .00634    .03556       1
    10       -81.5999    .00888    .00794       1
    11       -70.6830    .06099    .01517
    12       -81.7602    .00405    .00462
    13       -81.8647    .00150    .00107
    14       -81.8793    .00084    .00060
    15       -81.8852    .00031    .00098
    16       -81.8887    .00040    .00163
    17       -81.8910    .00020    .00011
    18       -81.8916    .00011    .00014
    19       -81.8920    .00010    .00016

                                                                               


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

    O    1          1.0727007    -1.1710050    -2.4860344
    C    2          1.0502695     -.2257650    -1.6736344
    C    3          -.0138871     -.0189695     -.7035378
    C    4         -1.2474796     -.6582082     -.7419592
    C    5         -2.2783100     -.2422968      .2710306
    H    6         -1.7970011     -.1544073     1.2786078
    H    7         -2.6706151      .7670600     -.0158437
    H    8         -3.1336516     -.9539892      .3557174
    C    9           .2255031      .9803437      .3604590
    C   10          2.1532202      .7915837    -1.6939717
    H   11          2.9050576      .5437210     -.9045791
    H   12          2.6653091      .7809989    -2.6868696
    H   13          1.7509679     1.8152641    -1.4990931
    N   14         -1.5531663    -1.6273081    -1.6502297
    H   15          -.8568175    -1.8854306    -2.3213975
    C   16         -2.8406912    -2.2345890    -1.7626928
    H   17         -3.0677949    -2.8628836     -.8582724
    H   18         -3.6479117    -1.4601316    -1.8712190
    H   19         -2.8511773    -2.8958517    -2.6695524
    O   20          -.4243043     2.0283585      .4513986
    C   21          1.2969831      .6260128     1.3766857
    H   22          1.9469293     -.1862454      .9451852
    H   23          2.6908831     2.1752767      .7718843
    C   24          2.1557160     1.8328762     1.6906594
    C   25           .6340934      .0977976     2.6338529
    H   26          2.9106898     1.5763385     2.4715802
    H   27          1.5200978     2.6727897     2.0631717
    H   28          1.4077171     -.1157832     3.4100095
    H   29           .0794516     -.8466040     2.4170873
    H   30          -.0827812      .8510466     3.0415572

  Heat of Formation:      -81.892 kcal/mol
   ...Checking CXX 99

    ** Archive file written to unit 12 **

  Total Cpu time:        0 mins. 17.18 secs.
  Total Wall time:       0 mins. 53.87 secs.
  Memory Used:          2.705 Mb
  Calculation finished:  Tue Jun 20 16:20:06 2000

SPARTAN PROPERTIES PACKAGE: IBM            Release 5.1.3                       

  Total Property Cpu time:    0 mins.   .18 secs.
