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.