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.