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


SPARTAN SEMIEMPIRICAL PROGRAM:  IBM  Release 4.0.3c                            
  (Job run on vodka)

                                                                             

  Calculation started: Wed Jun 14 13:44:55 2000
 

  Run type: Geometry optimization
  Model: RHF/AM1   
  Number of shells:  67
    44 S shells
    23 P shells
  Number of basis functions: 113
  Number of electrons: 118
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

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

    O   1      .2708220     -.7343326    -3.9022085
    C   2      .3812734     -.0082796    -2.8956353
    C   3     -.6220701      .0754155    -1.8419978
    C   4    -1.8113783     -.6376716    -1.8332370
    C   5    -2.7803359     -.4527436     -.6982920
    H   6    -2.2924545      .0598506      .1686940
    H   7    -3.6386774      .1775190    -1.0433790
    H   8    -3.1772449    -1.4348881     -.3380057
    C   9     -.3389476     1.0307468     -.7460043
    C  10     1.5882923      .8652028    -2.7323287
    H  11     2.1588647      .5639867    -1.8176386
    H  12     2.2566292      .7781595    -3.6225425
    H  13     1.2675537     1.9296298    -2.6167181
    N  14    -2.1632077    -1.5028687    -2.8295104
    H  15    -1.5385270    -1.6300657    -3.6001447
    C  16    -3.3863567    -2.2387796    -2.8247611
    H  17    -3.3764911    -3.0295600    -2.0248388
    H  18    -4.2635113    -1.5606166    -2.6400834
    H  19    -3.5160391    -2.7369470    -3.8218271
    O  20     -.8906491     2.1318782     -.6599251
    C  21      .6738044      .5379358      .2852645
    H  22     1.1467896     -.3944617     -.1501839
    C  23     1.7675257     1.5325743      .5382205
    C  24     3.1023470     1.1191989      .4295734
    H  25     3.3359210      .0805993      .1505012
    C  26     4.1396733     2.0165349      .6763416
    H  27     5.1838595     1.6820234      .5910004
    C  28     3.8556822     3.3351516     1.0309695
    H  29     4.6749728     4.0422431     1.2258438
    C  30     2.5297637     3.7533375     1.1361681
    H  31     2.3003517     4.7931019     1.4117236
    C  32     1.4895869     2.8575325      .8924565
    H  33      .4419565     3.1925700      .9640715
    C  34     -.0116910      .1495096     1.5629637
    C  35     -.9877936      .9633228     2.1499981
    H  36    -1.2733723     1.9103374     1.6623077
    C  37    -1.5950648      .5822549     3.3454566
    H  38    -2.3583937     1.2305506     3.8006418
    C  39    -1.2351466     -.6140178     3.9652366
    H  40    -1.7136434     -.9121093     4.9092772
    C  41     -.2641169    -1.4296512     3.3848659
    H  42      .0249895    -2.3729282     3.8710271
    C  43      .3452790    -1.0515041     2.1896796
    H  44     1.1133566    -1.6988265     1.7399494

  Point Group = C1  Order =  1 Nsymop =  1
  This system has 126 degrees of freedom

  Initial Hessian option
  Hessian will be estimated using the Sybyl/X forcefield

  Magnitude of eigenvalue   8 too small, replaced by      .000100

Cycle no:   1 Heat of formation =   -11.806  rmsG =  .0005 rmsD =  .0138
  Magnitude of eigenvalue   7 too small, replaced by      .000100

Cycle no:   2 Heat of formation =   -11.699  rmsG =  .0007 rmsD =  .0138
  Magnitude of eigenvalue   6 too small, replaced by      .000100

Cycle no:   3 Heat of formation =   -11.581  rmsG =  .0008 rmsD =  .0138
  Magnitude of eigenvalue   5 too small, replaced by      .000100

Cycle no:   4 Heat of formation =   -11.490  rmsG =  .0009 rmsD =  .0138
  Magnitude of eigenvalue   4 too small, replaced by      .000100

Cycle no:   5 Heat of formation =   -11.431  rmsG =  .0011 rmsD =  .0138
  Magnitude of eigenvalue   3 too small, replaced by      .000100

Cycle no:   6 Heat of formation =   -11.351  rmsG =  .0012 rmsD =  .0138

Cycle no:   7 Heat of formation =   -11.700  rmsG =  .0009 rmsD =  .0138

Cycle no:   8 Heat of formation =   -11.950  rmsG =  .0008 rmsD =  .0138

Cycle no:   9 Heat of formation =   -11.968  rmsG =  .0007 rmsD =  .0138

Cycle no:  10 Heat of formation =   -12.059  rmsG =  .0009 rmsD =  .0138

Cycle no:  11 Heat of formation =   -12.112  rmsG =  .0007 rmsD =  .0138

Cycle no:  12 Heat of formation =   -12.210  rmsG =  .0007 rmsD =  .0081

Cycle no:  13 Heat of formation =   -12.288  rmsG =  .0005 rmsD =  .0117

Cycle no:  14 Heat of formation =   -12.356  rmsG =  .0004 rmsD =  .0100

Cycle no:  15 Heat of formation =   -12.398  rmsG =  .0004 rmsD =  .0041

Cycle no:  16 Heat of formation =   -12.402  rmsG =  .0005 rmsD =  .0066

Cycle no:  17 Heat of formation =   -12.414  rmsG =  .0003 rmsD =  .0031

Cycle no:  18 Heat of formation =   -12.421  rmsG =  .0002 rmsD =  .0024

Cycle no:  19 Heat of formation =   -12.424  rmsG =  .0001 rmsD =  .0032

Cycle no:  20 Heat of formation =   -12.427  rmsG =  .0001 rmsD =  .0044

Cycle no:  21 Heat of formation =   -12.429  rmsG =  .0001 rmsD =  .0012

Cycle no:  22 Heat of formation =   -12.430  rmsG =  .0001 rmsD =  .0022

Cycle no:  23 Heat of formation =   -12.431  rmsG =  .0001 rmsD =  .0013

Cycle no:  24 Heat of formation =   -12.432  rmsG =  .0000 rmsD =  .0014

Cycle no:  25 Heat of formation =   -12.433  rmsG =  .0000 rmsD =  .0032

Cycle no:  26 Heat of formation =   -12.433  rmsG =  .0000 rmsD =  .0009

Cycle no:  27 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0012

Cycle no:  28 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0003

Cycle no:  29 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0005

Cycle no:  30 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0003

Cycle no:  31 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0004

Cycle no:  32 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0002

Cycle no:  33 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0005

Cycle no:  34 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0001

Cycle no:  35 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0005

Cycle no:  36 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0001

Cycle no:  37 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0002

Cycle no:  38 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0002

Cycle no:  39 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0004

Cycle no:  40 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0002

Cycle no:  41 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0002

Cycle no:  42 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0002

Cycle no:  43 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0001

Cycle no:  44 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0001

     Convergence on Energy - difference below    .5000D-03 kcal/mol

Cycle no:  45 Heat of formation =   -12.434  rmsG =  .0000 rmsD =  .0001

                                                                               


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

    O   1      .2928382    -1.3493716    -3.7332084
    C   2      .2819447     -.4763896    -2.8441936
    C   3     -.7199551     -.4062871    -1.7884478
    C   4    -1.9055180    -1.1254353    -1.7822847
    C   5    -2.9028248     -.9027591     -.6791611
    H   6    -2.4382247     -.3561537      .1799959
    H   7    -3.7546212     -.2894606    -1.0682061
    H   8    -3.3048271    -1.8725596     -.2927209
    C   9     -.4404188      .5434342     -.6864000
    C  10     1.3279370      .5968773    -2.8364699
    H  11     1.9445300      .5226259    -1.9050494
    H  12     1.9972368      .4968582    -3.7245398
    H  13      .8363173     1.6006023    -2.8579095
    N  14    -2.2285649    -2.0290709    -2.7537647
    H  15    -1.5745950    -2.1978649    -3.4913461
    C  16    -3.4565516    -2.7567884    -2.7626994
    H  17    -3.4763822    -3.5221768    -1.9386135
    H  18    -4.3338268    -2.0676063    -2.6260607
    H  19    -3.5600607    -3.2850773    -3.7473485
    O  20     -.9851902     1.6481193     -.6024012
    C  21      .5600555      .0411502      .3522369
    H  22     1.0225820     -.8993615     -.0768656
    C  23     1.6661194     1.0218352      .6062856
    C  24     2.9954186      .5877869      .5120569
    H  25     3.2156627     -.4563169      .2429842
    C  26     4.0440185     1.4713375      .7606989
    H  27     5.0837512     1.1206739      .6863148
    C  28     3.7768965     2.7966968     1.1031814
    H  29     4.6049929     3.4928366     1.2999121
    C  30     2.4565610     3.2354747     1.1938797
    H  31     2.2402903     4.2805791     1.4599686
    C  32     1.4051831     2.3535476      .9479135
    H  33      .3622445     2.7051205     1.0080453
    C  34     -.1368503     -.3319695     1.6283213
    C  35    -1.0969772      .5029627     2.2121285
    H  36    -1.3623964     1.4543150     1.7216982
    C  37    -1.7137157      .1371004     3.4074486
    H  38    -2.4636036      .8022644     3.8603764
    C  39    -1.3796006    -1.0651384     4.0301968
    H  40    -1.8647752    -1.3510042     4.9746434
    C  41     -.4258045    -1.9024068     3.4522898
    H  42     -.1576049    -2.8508083     3.9405080
    C  43      .1931604    -1.5393861     2.2573029
    H  44      .9476123    -2.2038315     1.8097368

  Heat of Formation:      -12.434 kcal/mol

    ** Archive file written to unit 12 **


  Total Cpu time:        5 mins. 22.39 secs.
  Total Wall time:       5 mins. 47.88 secs.


  Calculation finished: Wed Jun 14 13:50:43 2000
 
