      11
Oxaziridine 6, optimized geometry (RHF/6-31G(d))
N       -0.218318000     -1.425306000     -0.201357000
C       -1.274926000     -0.807137000      0.099188000
N        0.964617000     -0.702315000     -0.432645000
H       -2.139987000     -1.425883000      0.266369000
C       -1.438727000      0.649454000      0.132747000
C        0.922016000      0.721951000     -0.295376000
O        1.390920000     -0.029143000      0.759518000
H       -2.421503000      1.056191000      0.279887000
C       -0.381613000      1.399028000     -0.122228000
H        1.679465000      1.248623000     -0.849225000
H       -0.429930000      2.467776000     -0.221148000

      11
Oxaziridine 6, optimized geometry (RHF/6-31G(d), pcm, CH3CN)
N       -0.227321000     -1.427800000     -0.195255000
C       -1.284523000     -0.799088000      0.096841000
N        0.956624000     -0.705494000     -0.434348000
H       -2.154299000     -1.409249000      0.266057000
C       -1.437347000      0.657261000      0.132244000
C        0.925198000      0.716390000     -0.301673000
O        1.402531000     -0.035464000      0.758403000
H       -2.416883000      1.067819000      0.282926000
C       -0.373954000      1.400260000     -0.117646000
H        1.680286000      1.240104000     -0.858723000
H       -0.410718000      2.469159000     -0.208860000

      11
Oxaziridine 6, optimized geometry (RHF/6-31G(d), pcm, CCl4)
N       -0.222296000     -1.426457000     -0.198827000
C       -1.279010000     -0.803680000      0.098218000
N        0.961180000     -0.703699000     -0.433274000
H       -2.146088000     -1.418721000      0.266348000
C       -1.438081000      0.652910000      0.132502000
C        0.923376000      0.719486000     -0.298154000
O        1.395861000     -0.031873000      0.759056000
H       -2.419440000      1.061299000      0.281389000
C       -0.378285000      1.399648000     -0.120325000
H        1.679997000      1.244833000     -0.853147000
H       -0.421541000      2.468480000     -0.215784000
 
     11
Oxaziridine 6, optimized geometry (MP3/6-31G(d))
N       -0.236903000     -1.443118000     -0.252173000
C       -1.284650000     -0.790962000      0.120453000
N        0.990743000     -0.740829000     -0.438505000
H       -2.167377000     -1.406779000      0.280760000
C       -1.425781000      0.660727000      0.161314000
C        0.939440000      0.742768000     -0.282794000
O        1.350607000     -0.034154000      0.806927000
H       -2.418394000      1.080015000      0.288316000
C       -0.364331000      1.412222000     -0.171893000
H        1.741364000      1.256802000     -0.809268000
H       -0.425395000      2.482288000     -0.342959000




     11
Oxaziridine 6, optimized geometry (MP3/cc-pVTZ)
N       -0.230546000     -1.435735000     -0.246799000
C       -1.276882000     -0.794895000      0.119458000
N        0.987597000     -0.733767000     -0.432001000
H       -2.152740000     -1.409928000      0.275785000
C       -1.427534000      0.653083000      0.155043000
C        0.932979000      0.742492000     -0.282244000
O        1.353604000     -0.030532000      0.793080000
H       -2.414357000      1.066486000      0.285414000
C       -0.369285000      1.406726000     -0.160439000
H        1.720237000      1.260978000     -0.811177000
H       -0.436995000      2.468798000     -0.333967000

     11
Oxaziridine 6, optimized geometry (MP4(SDQ)/6-31G(d))
C       -0.945348000      0.734847000     -0.285664000
H       -1.748380000      1.246510000     -0.818329000
N       -0.985980000     -0.747812000     -0.444504000
N        0.247251000     -1.447007000     -0.250296000
C        1.292715000     -0.784051000      0.123549000
C        1.425279000      0.670623000      0.159391000
H        2.416696000      1.098062000      0.285819000
H        0.409031000      2.487055000     -0.342813000
C        0.355924000      1.414211000     -0.172717000
O       -1.357199000     -0.035759000      0.812591000
H        2.179935000     -1.395608000      0.290838000
 
     11
Oxaziridine 6, optimized geometry (CCSD/cc-pVTZ)
N       -0.240270000     -1.438474000     -0.245111000
C       -1.283537000     -0.788219000      0.121567000
N        0.982688000     -0.738936000     -0.436662000
H       -2.163584000     -1.398775000      0.284273000
C       -1.425595000      0.662219000      0.153269000
C        0.937952000      0.734661000     -0.284857000
O        1.358194000     -0.033202000      0.797541000
H       -2.411247000      1.082721000      0.283645000
C       -0.361200000      1.408039000     -0.161015000
H        1.726970000      1.250372000     -0.818296000
H       -0.420331000      2.472977000     -0.331316000

     11
Oxaziridine 6, optimized geometry (CCSD(T)/cc-pVTZ)
N        0.000049000      0.000422000      0.000077000
C        0.000128000     -0.000591000      1.297074000
N        1.230177000      0.000340000     -0.694748000
H       -0.984535000     -0.070969000      1.747648000
C        1.132546000      0.323498000      2.144408000
C        2.481574000      0.197929000      0.153818000
H        0.947583000      0.543083000      3.187301000
C        2.320747000      0.575775000      1.555794000
O        2.105945000     -1.098828000     -0.193111000
H        3.316705000      0.606837000     -0.405080000
H        3.142654000      1.050904000      2.075197000




     11
Oxaziridine 6, optimized geometry (CASSCF(8,8)/6-31G(d))
N       -0.273747000     -1.438469000     -0.185539000
C       -1.317938000     -0.761235000      0.121743000
N        0.931528000     -0.779797000     -0.469719000
H       -2.199966000     -1.345603000      0.314950000
C       -1.422109000      0.699807000      0.122712000
C        0.956083000      0.690319000     -0.291590000
O        1.404761000     -0.029376000      0.784750000
H       -2.390177000      1.146228000      0.251548000
C       -0.323542000      1.421284000     -0.142258000
H        1.729285000      1.171972000     -0.865857000
H       -0.336671000      2.489224000     -0.255468000
 
      11
Oxaziridine 6, optimized geometry (M06/cc-pVTZ)
C       -0.323168000      1.398665000     -0.191142000
H       -0.400422000      2.441008000     -0.469531000
C       -1.387680000      0.670592000      0.177359000
H       -2.370791000      1.107853000      0.283872000
C       -1.279664000     -0.757551000      0.138245000
H       -2.177584000     -1.352403000      0.280430000
N       -0.258507000     -1.405215000     -0.299262000
N        0.968070000     -0.781845000     -0.411434000
C        0.959609000      0.746486000     -0.255141000
H        1.785757000      1.237690000     -0.761380000
O        1.297690000     -0.059235000      0.803194000

      11
Oxaziridine 6, optimized geometry (M06/cc-pVTZ, pcm, CH3CN)
C       -0.326281000      1.398554000     -0.180938000
H       -0.388775000      2.449848000     -0.424472000
C       -1.393968000      0.674320000      0.172930000
H       -2.373415000      1.113721000      0.294395000
C       -1.288584000     -0.756314000      0.128949000
H       -2.188183000     -1.346978000      0.274519000
N       -0.262844000     -1.414653000     -0.280912000
N        0.967083000     -0.770229000     -0.414505000
C        0.956635000      0.735016000     -0.270223000
H        1.772184000      1.232518000     -0.785012000
O        1.320212000     -0.058049000      0.800523000

      11
Oxaziridine 6, optimized geometry (M06-2X/cc-pVTZ)
N       -0.243274000     -1.417000000     -0.286083000
C       -1.273245000     -0.777986000      0.130968000
N        0.979144000     -0.759674000     -0.414314000
H       -2.162436000     -1.383272000      0.269815000
C       -1.401061000      0.662449000      0.173584000
C        0.948554000      0.746770000     -0.269415000
O        1.311076000     -0.045912000      0.804312000
H       -2.387761000      1.085520000      0.293932000
C       -0.346167000      1.402365000     -0.184020000
H        1.765099000      1.247401000     -0.775091000
H       -0.423085000      2.452781000     -0.427068000
 



      11
Transition state for 6/7, optimized geometry (RHF/6-31G(d))
N        0.932935000     -0.899105000     -0.379066000
N       -0.275371000     -1.385180000     -0.330219000
C        0.997426000      0.821632000     -0.187573000
O        1.230664000     -0.099309000      0.757056000
C       -1.278825000     -0.725277000      0.155230000
C       -0.275156000      1.424194000     -0.212686000
H        1.860078000      1.263293000     -0.649520000
H       -2.183748000     -1.292065000      0.273614000
C       -1.347103000      0.688895000      0.181180000
H       -0.380845000      2.422931000     -0.594474000
H       -2.321795000      1.133643000      0.262007000

      11
Transition state for 6/7, optimized geometry (RHF/6-31G(d), CH3CN)
N        0.912388000     -0.927980000     -0.375407000
N       -0.306587000     -1.383952000     -0.330779000
C        1.018642000      0.813595000     -0.184872000
O        1.228373000     -0.124853000      0.752543000
C       -1.297525000     -0.697982000      0.155034000
C       -0.243469000      1.430834000     -0.215191000
H        1.891138000      1.239847000     -0.640710000
H       -2.216955000     -1.239976000      0.272630000
C       -1.330298000      0.715618000      0.182496000
H       -0.331485000      2.429286000     -0.600154000
H       -2.294386000      1.180804000      0.266389000

      11
Transition state for 6/7, optimized geometry (RHF/6-31G(d),CCl4)
N        0.924463000     -0.911124000     -0.377483000
N       -0.288260000     -1.384745000     -0.330669000
C        1.006249000      0.818446000     -0.186442000
O        1.229658000     -0.109928000      0.755274000
C       -1.286658000     -0.713977000      0.155198000
C       -0.261996000      1.426991000     -0.213820000
H        1.873105000      1.253717000     -0.645639000
H       -2.197540000     -1.270626000      0.273346000
C       -1.340154000      0.699987000      0.181813000
H       -0.360408000      2.425469000     -0.597297000
H       -2.310485000      1.153264000      0.263976000
 
      11
Transition state for 6/7, optimized geometry (MP3/6-31G(d))
N        0.949415000     -0.893564000     -0.403156000
N       -0.286404000     -1.406956000     -0.340866000
C        1.000751000      0.814732000     -0.201444000
O        1.246344000     -0.092107000      0.797570000
C       -1.290052000     -0.726684000      0.164546000
C       -0.279680000      1.429760000     -0.227967000
H        1.872974000      1.257579000     -0.673937000
H       -2.202210000     -1.300381000      0.301348000
C       -1.357744000      0.698087000      0.189204000
H       -0.379225000      2.440706000     -0.610469000
H       -2.343013000      1.147224000      0.264623000




      11
Transition state for 6/7, optimized geometry (MP3/cc-pVTZ)
N        0.953581000     -0.842493000     -0.400287000
N       -0.266686000     -1.393021000     -0.331964000
C        0.980600000      0.787054000     -0.221519000
O        1.258135000     -0.078181000      0.798789000
C       -1.278732000     -0.743560000      0.154716000
C       -0.299934000      1.411484000     -0.213568000
H        1.833769000      1.244646000     -0.705330000
H       -2.181987000     -1.327563000      0.281994000
C       -1.365006000      0.680158000      0.188626000
H       -0.398162000      2.427365000     -0.569572000
H       -2.348531000      1.118783000      0.278823000

      11
Transition state for 6/7, optimized geometry (MP4(SDQ)/6-31G(d))
N        0.953860000     -0.894457000     -0.418924000
N       -0.277254000     -1.412803000     -0.348269000
C        0.998410000      0.827580000     -0.194335000
O        1.253892000     -0.080421000      0.798472000
C       -1.286577000     -0.742873000      0.166751000
C       -0.290779000      1.426480000     -0.223037000
H        1.865673000      1.282536000     -0.671868000
H       -2.195112000     -1.325562000      0.307324000
C       -1.363381000      0.683097000      0.191897000
H       -0.402229000      2.437448000     -0.608938000
H       -2.355016000      1.124438000      0.264011000

      11
Transition state for 6/7, optimized geometry (CCSD/cc-pVTZ)
N        0.936072000     -0.893596000     -0.404143000
N       -0.295704000     -1.397739000     -0.334862000
C        1.004160000      0.799746000     -0.201713000
O        1.251823000     -0.097435000      0.791570000
C       -1.293552000     -0.718544000      0.165192000
C       -0.269770000      1.425900000     -0.221427000
H        1.866731000      1.240083000     -0.683450000
H       -2.206240000     -1.282271000      0.301446000
C       -1.351948000      0.704552000      0.185123000
H       -0.361782000      2.432708000     -0.601758000
H       -2.329211000      1.158385000      0.261197000

      11
Transition state for 6/7, optimized geometry (CCSD(T)/cc-pVTZ)
N        0.949271000     -0.891569000     -0.408789000
N       -0.290139000     -1.413139000     -0.339059000
C        1.009542000      0.802683000     -0.201395000
O        1.254728000     -0.092597000      0.802166000
C       -1.297661000     -0.730913000      0.165835000
C       -0.276559000      1.438287000     -0.226683000
H        1.883073000      1.254573000     -0.687157000
H       -2.220303000     -1.307219000      0.303974000
C       -1.366188000      0.707247000      0.186844000
H       -0.369257000      2.461060000     -0.606475000
H       -2.360059000      1.161496000      0.259653000




      11
Transition state for 6/7, optimized geometry (CASSCF(8,8)/6-31G(d))
N        0.901490000     -0.982415000     -0.407220000
N       -0.342302000     -1.410533000     -0.300615000
C        1.036950000      0.800852000     -0.193561000
O        1.256667000     -0.107776000      0.768468000
C       -1.318354000     -0.679458000      0.166194000
C       -0.225736000      1.451949000     -0.218466000
H        1.907641000      1.215772000     -0.666680000
H       -2.245563000     -1.205294000      0.299614000
C       -1.332828000      0.747030000      0.168801000
H       -0.297265000      2.454592000     -0.597609000
H       -2.292654000      1.225537000      0.233970000

 
 
     11
Transition state for 6/7, optimized geometry (M06/cc-pVTZ)
N        0.953581000     -0.842493000     -0.400287000
N       -0.266686000     -1.393021000     -0.331964000
C        0.980600000      0.787054000     -0.221519000
O        1.258135000     -0.078181000      0.798789000
C       -1.278732000     -0.743560000      0.154716000
C       -0.299934000      1.411484000     -0.213568000
H        1.833769000      1.244646000     -0.705330000
H       -2.181987000     -1.327563000      0.281994000
C       -1.365006000      0.680158000      0.188626000
H       -0.398162000      2.427365000     -0.569572000
H       -2.348531000      1.118783000      0.278823000

     11
Transition state for 6/7, optimized geom. (M06/cc-pVTZ, pcm, CH3CN)
N        0.911538000     -0.903507000     -0.403044000
N       -0.317466000     -1.379336000     -0.333032000
C        1.015291000      0.778906000     -0.203226000
O        1.257818000     -0.118087000      0.788386000
C       -1.310728000     -0.692107000      0.162487000
C       -0.242346000      1.416097000     -0.218208000
H        1.881692000      1.212404000     -0.691200000
H       -2.236421000     -1.239228000      0.298204000
C       -1.336223000      0.719270000      0.188066000
H       -0.318860000      2.422649000     -0.605796000
H       -2.303421000      1.195780000      0.269511000

      11
Transition state for 6/7, optimized geom. (M06-2X/cc-pVTZ)
N        0.953581000     -0.842493000     -0.400287000
N       -0.266686000     -1.393021000     -0.331964000
C        0.980600000      0.787054000     -0.221519000
O        1.258135000     -0.078181000      0.798789000
C       -1.278732000     -0.743560000      0.154716000
C       -0.299934000      1.411484000     -0.213568000
H        1.833769000      1.244646000     -0.705330000
H       -2.181987000     -1.327563000      0.281994000
C       -1.365006000      0.680158000      0.188626000
H       -0.398162000      2.427365000     -0.569572000
H       -2.348531000      1.118783000      0.278823000
 
      11
1-Oxa-2,3-diazepine 7, optimized geometry (RHF/6-31G(d))
O        0.150949000     -1.227671000      0.580615000
N       -0.998689000     -1.126860000     -0.288211000
C        1.255666000     -0.771062000     -0.053615000
N       -1.469459000     -0.029746000     -0.342061000
H        1.976754000     -1.520184000     -0.324142000
C        1.416603000      0.530610000     -0.262237000
H        2.328245000      0.896351000     -0.696904000
C        0.375292000      1.463739000      0.121623000
C       -0.917706000      1.142890000      0.193700000
H        0.651615000      2.481645000      0.333374000
H       -1.666297000      1.862733000      0.457823000

      11
1-Oxa-2,3-diazepine 7, optimized geometry (RHF/6-31G(d), pcm, CH3CN)
N       -0.227321000     -1.427800000     -0.195255000
C       -1.284523000     -0.799088000      0.096841000
N        0.956624000     -0.705494000     -0.434348000
H       -2.154299000     -1.409249000      0.266057000
C       -1.437347000      0.657261000      0.132244000
C        0.925198000      0.716390000     -0.301673000
O        1.402531000     -0.035464000      0.758403000
H       -2.416883000      1.067819000      0.282926000
C       -0.373954000      1.400260000     -0.117646000
H        1.680286000      1.240104000     -0.858723000
H       -0.410718000      2.469159000     -0.208860000

      11
1-Oxa-2,3-diazepine 7, optimized geometry (RHF/6-31G(d), pcm, CCl4)
O        0.169794000     -1.225605000      0.580954000
N       -0.978723000     -1.143233000     -0.286389000
C        1.270109000     -0.750719000     -0.055535000
N       -1.468839000     -0.053713000     -0.343069000
H        2.001485000     -1.488836000     -0.326719000
C        1.407816000      0.553523000     -0.261351000
H        2.312721000      0.935707000     -0.695501000
C        0.350996000      1.469138000      0.123472000
C       -0.937689000      1.129333000      0.192311000
H        0.611099000      2.491020000      0.335040000
H       -1.698114000      1.837926000      0.452369000
 
      11
1-Oxa-2,3-diazepine 7, optimized geometry (MP3/6-31G(d))
O        0.489578000     -1.165932000      0.629258000
N       -0.701922000     -1.343460000     -0.347543000
C        1.420017000     -0.446982000     -0.055495000
N       -1.434092000     -0.376710000     -0.341941000
H        2.317372000     -0.985123000     -0.353829000
C        1.227723000      0.872721000     -0.282452000
H        2.022668000      1.457777000     -0.734321000
C        0.002708000      1.517767000      0.113922000
C       -1.187473000      0.874223000      0.237650000
H        0.013661000      2.590029000      0.293609000
H       -2.096072000      1.399588000      0.505120000




      11
1-Oxa-2,3-diazepine 7, optimized geometry (MP3/cc-pVTZ)
O        0.532380000     -1.151950000      0.615825000
N       -0.653049000     -1.358119000     -0.342885000
C        1.425537000     -0.396259000     -0.053721000
N       -1.410270000     -0.428270000     -0.333756000
H        2.344310000     -0.884607000     -0.349656000
C        1.191253000      0.913523000     -0.276391000
H        1.966315000      1.519234000     -0.717955000
C       -0.052757000      1.515123000      0.113859000
C       -1.214938000      0.831429000      0.232064000
H       -0.086066000      2.581395000      0.283045000
H       -2.134933000      1.321409000      0.499585000

      11
1-Oxa-2,3-diazepine 7, optimized geometry (CASSCF(8,8)/6-31G(d))
O        0.261181000     -1.221116000      0.611062000
C        1.318056000     -0.700446000     -0.064048000
C        1.386227000      0.625866000     -0.277427000
C        0.289933000      1.491901000      0.123941000
C       -0.995948000      1.084166000      0.206885000
N       -1.493184000     -0.109628000     -0.344929000
N       -0.954854000     -1.200728000     -0.305528000
H        2.075524000     -1.401470000     -0.361244000
H        2.259320000      1.050815000     -0.737133000
H        0.503457000      2.521478000      0.349533000
H       -1.781091000      1.761676000      0.477439000
 
      11
Transition state for 7/8, optimized geometry (RHF/6-31G(d))
O        0.702616000     -1.150200000      0.562841000
N       -0.689739000     -1.409421000     -0.354571000
C        1.472372000     -0.308735000     -0.051034000
N       -1.392370000     -0.500657000     -0.255504000
H        2.438718000     -0.676623000     -0.366864000
C        1.138301000      0.988432000     -0.260373000
H        1.872429000      1.661260000     -0.662745000
C       -0.143748000      1.499225000      0.092914000
C       -1.281897000      0.786154000      0.237007000
H       -0.242403000      2.564767000      0.216385000
H       -2.225078000      1.232279000      0.469937000

      11
Transition state for 7/8, optimized geom. (RHF/6-31G(d), pcm, CH3CN)
O        0.724931000     -1.136974000      0.567321000
N       -0.656337000     -1.424436000     -0.349846000
C        1.480778000     -0.275744000     -0.056094000
N       -1.379275000     -0.529138000     -0.261324000
H        2.449614000     -0.626702000     -0.378929000
C        1.117300000      1.010537000     -0.259347000
H        1.832699000      1.698932000     -0.668356000
C       -0.177130000      1.496721000      0.098657000
C       -1.301191000      0.760847000      0.233018000
H       -0.295906000      2.558423000      0.228939000
H       -2.255113000      1.185993000      0.460560000




      11
Transition state for 7/8, optimized geom. (RHF/6-31G(d), pcm,CCl4)
O        0.714859000     -1.143062000      0.565078000
N       -0.672495000     -1.417239000     -0.352758000
C        1.476638000     -0.291701000     -0.053290000
N       -1.385617000     -0.515655000     -0.257975000
H        2.444633000     -0.650335000     -0.372634000
C        1.127102000      1.000202000     -0.259987000
H        1.851892000      1.681117000     -0.665413000
C       -0.161237000      1.497891000      0.095422000
C       -1.292016000      0.772722000      0.235258000
H       -0.270756000      2.561600000      0.221918000
H       -2.240778000      1.207696000      0.466215000
 
      11
Transition state for 7/8, optimized geom. (MP3/6-31G(d))
O        0.871392000     -1.036976000      0.624168000
N       -0.465004000     -1.496223000     -0.398063000
C        1.502735000     -0.104707000     -0.060902000
N       -1.306304000     -0.682808000     -0.278315000
H        2.505368000     -0.348547000     -0.421489000
C        0.968104000      1.140097000     -0.277194000
H        1.601904000      1.907095000     -0.711670000
C       -0.363978000      1.477837000      0.091376000
C       -1.385448000      0.583134000      0.269286000
H       -0.616768000      2.529852000      0.207726000
H       -2.390959000      0.882465000      0.531339000

      11
Transition state for 7/8, optimized geom. (MP3/cc-pVTZ)
O        0.885793000     -1.015700000      0.609044000
N       -0.409843000     -1.492738000     -0.385434000
C        1.494694000     -0.064853000     -0.057043000
N       -1.277675000     -0.720988000     -0.278168000
H        2.502805000     -0.271188000     -0.404675000
C        0.934742000      1.162380000     -0.271463000
H        1.549165000      1.939064000     -0.698236000
C       -0.404894000      1.464620000      0.095530000
C       -1.396907000      0.544475000      0.256854000
H       -0.687965000      2.501260000      0.212486000
H       -2.403534000      0.812806000      0.520023000

      11
Transition state for 7/8, optimized geom. (CASSCF(8,8)/6-31G(d))
O        0.885791000     -1.015702000      0.609044000
N       -0.409846000     -1.492737000     -0.385434000
C        1.494694000     -0.064856000     -0.057043000
N       -1.277677000     -0.720985000     -0.278168000
H        2.502805000     -0.271193000     -0.404675000
C        0.934745000      1.162378000     -0.271463000
H        1.549169000      1.939061000     -0.698236000
C       -0.404891000      1.464621000      0.095530000
C       -1.396906000      0.544478000      0.256854000
H       -0.687960000      2.501262000      0.212486000
H       -2.403532000      0.812811000      0.520023000
 



      11
Diazo compound 8, optimized geometry (RHF/6-31G(d))
C        0.000000000      1.482904000      0.000000000
H       -0.153607000      2.549196000      0.000000000
C       -1.264674000      0.821390000      0.000000000
H       -2.174195000      1.383554000      0.000000000
N       -1.476839000     -0.478923000      0.000000000
N       -1.747927000     -1.542251000      0.000000000
O        1.130314000     -1.264605000      0.000000000
C        1.290936000      1.097809000      0.000000000
H        2.034801000      1.874179000      0.000000000
C        1.796477000     -0.267780000      0.000000000
H        2.887416000     -0.347808000      0.000000000

      11
Diazo compound 8, optimized geometry (RHF/6-31G(d), pcm, CH3CN)
C       -1.653671000     -0.720689000      0.045485000
H       -2.671721000     -1.076817000      0.216157000
O       -0.784931000     -1.517712000     -0.207422000
C       -1.504718000      0.720930000      0.120675000
H       -2.417153000      1.273606000      0.252556000
C       -0.366210000      1.436732000     -0.008235000
H       -0.498135000      2.505318000     -0.007663000
C        1.016653000      1.118836000     -0.143383000
N        1.544895000     -0.073917000      0.026057000
H        1.748966000      1.879663000     -0.309838000
N        2.050128000     -1.036787000      0.176930000

      11
Diazo compound 8, optimized geometry (RHF/6-31G(d), pcm, CCl4)
C       -1.656379000     -0.744354000     -0.016779000
H       -2.683619000     -1.112383000     -0.081403000
O       -0.752788000     -1.530266000      0.083709000
C       -1.534099000      0.703942000     -0.050662000
H       -2.459184000      1.248960000     -0.104731000
C       -0.397236000      1.427951000      0.002211000
H       -0.541034000      2.495315000      0.000480000
C        0.997455000      1.136052000      0.059988000
N        1.552034000     -0.056476000     -0.010330000
H        1.719708000      1.921063000      0.132317000
N        2.094821000     -1.008148000     -0.073226000
 
      11
Diazo compound 8, optimized geometry (MP2/6-31G(d))
C       -0.520748000      1.421451000      0.005511000
H       -0.745266000      2.487738000      0.005692000
C        0.858734000      1.180731000      0.240379000
H        1.551372000      1.975110000      0.489615000
N        1.489522000      0.040622000     -0.041402000
N        2.106137000     -0.893311000     -0.297139000
O       -0.544094000     -1.499569000      0.340938000
C       -1.574932000      0.575713000     -0.212772000
H       -2.542703000      1.019238000     -0.430412000
C       -1.530624000     -0.864183000     -0.057000000
H       -2.474843000     -1.398990000     -0.279319000




      11
Diazo compound 8, optimized geometry (MP3/6-31G(d))
C       -0.449509000      1.438679000      0.003258000
H       -0.629062000      2.512528000     -0.011603000
C        0.934088000      1.145646000      0.236923000
H        1.637382000      1.913896000      0.524978000
N        1.509815000     -0.009590000     -0.042165000
N        2.055464000     -0.966263000     -0.294492000
O       -0.649360000     -1.498585000      0.338091000
C       -1.533930000      0.646435000     -0.202224000
H       -2.481064000      1.132015000     -0.419281000
C       -1.574727000     -0.807378000     -0.060673000
H       -2.544860000     -1.279078000     -0.305927000

      11
Diazo compound 8, optimized geometry (MP3/cc-pVTZ)
C       -1.263043000      0.829635000      0.004732000
H       -2.079762000      1.540544000     -0.011131000
C       -0.007173000      1.499111000      0.093696000
H        0.059658000      2.565525000      0.206186000
N        1.176611000      0.938655000     -0.104318000
N        2.200909000      0.548302000     -0.290533000
O        0.435130000     -1.593072000      0.340946000
C       -1.622004000     -0.476224000     -0.066841000
H       -2.674167000     -0.693059000     -0.178560000
C       -0.744073000     -1.632761000      0.069291000
H       -1.245403000     -2.604988000     -0.063467000
 
      11
Diazo compound 8, optimized geometry (MP4(SDQ)/6-31G(d))
C       -0.469669000      1.434759000      0.002050000
H       -0.657543000      2.509669000     -0.012758000
C        0.924399000      1.161458000      0.207247000
H        1.624167000      1.951699000      0.452455000
N        1.518053000      0.004813000     -0.035745000
N        2.099525000     -0.952374000     -0.254532000
O       -0.633539000     -1.518202000      0.289620000
C       -1.558199000      0.637653000     -0.175305000
H       -2.515035000      1.121875000     -0.362055000
C       -1.586067000     -0.819437000     -0.051487000
H       -2.569109000     -1.291290000     -0.257693000

      11
Diazo compound 8, optimized geometry (CASSCF(8,8)/6-31G(d))
O        0.641966000     -1.484428000      0.351124000
N       -2.030356000     -0.956312000     -0.306446000
C        1.558040000     -0.801517000     -0.061070000
N       -1.499917000     -0.016528000     -0.041955000
H        2.527174000     -1.273534000     -0.301511000
C        1.521404000      0.639768000     -0.217997000
H        2.461411000      1.123119000     -0.445097000
C        0.443899000      1.430256000      0.008711000
C       -0.924198000      1.138189000      0.241823000
H        0.624157000      2.499729000      0.013485000
H       -1.631431000      1.895808000      0.534134000




      11
Diazo compound 8, optimized geometry (B3LYP/6-31G(d))
O       -2.647378000     -0.846832000      0.000000000
C       -1.479832000     -0.485230000     -0.000001000
C       -1.081472000      0.918313000      0.000002000
C        0.179343000      1.433166000      0.000001000
C        1.491092000      0.847146000     -0.000002000
N        1.757741000     -0.436327000      0.000000000
N        2.024652000     -1.545357000      0.000002000
H       -0.669246000     -1.242204000     -0.000006000
H       -1.912380000      1.618988000      0.000005000
H        0.251700000      2.519117000      0.000002000
H        2.377403000      1.470174000     -0.000006000

 
      11
Diazo compound 8, optimized geometry (M06/cc-pVTZ)
C       -1.593087000     -0.856109000      0.000001000
H       -2.590802000     -1.353053000      0.000003000
O       -0.572744000     -1.525966000     -0.000002000
C       -1.629610000      0.588403000      0.000001000
H       -2.609664000      1.062675000      0.000002000
C       -0.534994000      1.396681000      0.000000000
H       -0.738934000      2.468774000      0.000000000
C        0.868280000      1.172051000     -0.000001000
N        1.526346000      0.029080000      0.000000000
H        1.549193000      2.019393000     -0.000001000
N        2.232029000     -0.857111000      0.000001000

      11
Diazo compound 8, optimized geometry (M06/cc-pVTZ, pcm, CH3CN)
O       -0.625474000     -1.527704000      0.002035000
N        2.196808000     -0.894558000     -0.001798000
C       -1.610553000     -0.821478000     -0.000372000
N        1.534344000      0.004764000     -0.000237000
H       -2.624111000     -1.276726000     -0.001728000
C       -1.599054000      0.618798000     -0.001319000
H       -2.561841000      1.113828000     -0.002643000
C       -0.494174000      1.402171000      0.000055000
C        0.897982000      1.159319000      0.001465000
H       -0.683659000      2.470983000      0.000120000
H        1.590133000      1.989247000      0.003252000

      11
Diazo compound 8, optimized geometry (M06-2X/cc-pVTZ)
C       -0.443905000      1.430252000      0.008707000
H       -0.624157000      2.499726000      0.013478000
C        0.924192000      1.138182000      0.241830000
C       -1.521410000      0.639767000     -0.218003000
H        1.631415000      1.895817000      0.534133000
N        1.499926000     -0.016523000     -0.041947000
N        2.030375000     -0.956301000     -0.306448000
H       -2.461419000      1.123114000     -0.445104000
C       -1.558047000     -0.801518000     -0.061061000
O       -0.641966000     -1.484432000      0.351111000
H       -2.527194000     -1.273531000     -0.301464000

 
      11
Transition state 6/9, optimized geometry (M06/cc-pVTZ)
C        0.297271000      1.170289000      0.349583000
H        0.768042000      2.109197000      0.613151000
C        1.111405000     -0.038620000      0.474564000
C       -0.983795000      1.156415000     -0.158044000
H        1.722899000     -0.219103000      1.364879000
N        0.286974000     -1.324779000      0.147251000
C       -1.639349000     -0.058880000     -0.072572000
H       -1.494389000      2.065413000     -0.439469000
O        1.677011000      0.058411000     -0.721750000
N       -0.917317000     -1.192423000     -0.039302000
H       -2.713437000     -0.177605000     -0.081389000

      11
Transition state 6/9, optimized geometry (MP3/cc-pVTZ)
C       -0.243247019      1.229037095     -0.307781024
H       -0.718938057      2.191605167     -0.422872032
C       -1.075241084      0.043750003     -0.503481038
C        1.057871079      1.121128086      0.114780009
H       -1.765481133      0.000671000     -1.342366102
N       -0.419450032     -1.226533092     -0.222088017
C        1.587548120     -0.162585012      0.094982007
H        1.654253124      1.978828149      0.373241029
O       -1.587997121      0.033384003      0.780380060
N        0.837660063     -1.270670100      0.014778001
H        2.645088203     -0.345735027      0.209131016

      11
Oxirane 9, optimized geometry (M06/cc-pVTZ)
C       -0.892702000      0.834117000     -0.302035000
H       -1.685804000      1.373979000     -0.806631000
C       -0.954762000     -0.711864000     -0.282351000
H       -1.778098000     -1.226425000     -0.766032000
N        0.246260000     -1.414763000     -0.278171000
N        1.303183000     -0.857290000      0.112952000
C        1.407277000      0.518739000      0.209238000
H        2.409784000      0.858310000      0.429592000
H        0.650582000      2.366455000     -0.534014000
C        0.436585000      1.352270000     -0.224179000
O       -1.302618000      0.071560000      0.803698000

 
      11
Oxirane 9, optimized geometry (MP3/cc-pVTZ)
C       -0.927079307      0.791699341     -0.326153301
H       -1.718299266      1.321877195     -0.832672773
C       -0.929319679     -0.714700204     -0.310213070
H       -1.707306953     -1.277208788     -0.800523181
N        0.301646970     -1.429660314     -0.228599272
N        1.349871958     -0.835780700      0.108088719
C        1.404004832      0.574343199      0.175373734
H        2.395845777      0.941204249      0.377522552
H        0.554454808      2.434110780     -0.372597288
C        0.397492026      1.382652726     -0.192615389
O       -1.344489262      0.029266664      0.799186591


      11
Transition state 9/8, optimized geometry (M06/cc-pVTZ)
O       -1.537696000      0.117836000      0.928993000
N       -0.041489000     -1.327715000     -0.509660000
N        0.992319000     -1.076510000      0.028907000
H        1.394107000      2.144031000     -0.171033000
H        2.405693000      0.061264000      1.039661000
H       -1.026300000      1.881152000     -0.786390000
H       -1.979675000     -0.554783000     -0.962534000
C       -1.218960000     -0.232940000     -0.235092000
C        1.521386000      0.063859000      0.425562000
C        0.890890000      1.188219000     -0.152264000
C       -0.384659000      1.040064000     -0.569270000

      11
Transition state 9/8, optimized geometry (MP3/cc-pVTZ)
O       -1.508205289      0.114679949      0.930639262
N        0.032811196     -1.401319761     -0.473610619
N        1.042691957     -1.036376142      0.023806290
H        1.279379965      2.207286112     -0.205903344
H        2.358983221      0.181540260      1.063109235
H       -1.116359288      1.821290129     -0.835273516
H       -1.963528349     -0.680881809     -0.902763480
C       -1.206221968     -0.281330204     -0.226599497
C        1.493712097      0.145614553      0.430298782
C        0.828909085      1.229816399     -0.180036401
C       -0.453291768      1.008765420     -0.592938334

 
      11
Transition state 9/10, optimized geometry (M06/cc-pVTZ)
H        1.803087000     -1.246790000     -0.763355000
C        0.957888000     -0.795953000     -0.254175000
N       -0.217420000     -1.399163000     -0.336913000
N       -1.284599000     -0.853812000      0.143077000
H       -2.404918000      0.815923000      0.460538000
C       -1.404892000      0.477634000      0.219613000
C       -0.438002000      1.353987000     -0.249054000
H       -0.709260000      2.290623000     -0.718582000
C        0.882072000      0.945566000     -0.228922000
H        1.687095000      1.469233000     -0.732382000
O        1.269468000      0.069304000      0.773233000

      11
Transition state 9/10, optimized geometry (MP3/cc-pVTZ)
H        1.755884647     -1.293652246     -0.764493508
C        0.933979778     -0.809701258     -0.262585032
N       -0.263682077     -1.408518630     -0.323063942
N       -1.318907828     -0.826580028      0.140736083
H       -2.381013833      0.887012017      0.426564880
C       -1.389036218      0.523673991      0.212812919
C       -0.399361542      1.375398632     -0.240703864
H       -0.641916430      2.340321839     -0.656591891
C        0.919612770      0.914218501     -0.242322500
H        1.735923340      1.415071850     -0.738164585
O        1.277262357      0.034405103      0.775701127


      11
1,3,4-Oxadiazepine 10, optimized geometry (M06/cc-pVTZ)
C       -0.909466000     -1.087240000     -0.180791000
H       -1.716841000     -1.664564000     -0.618520000
N        0.282870000     -1.434126000     -0.342800000
N        1.333553000     -0.782349000      0.238762000
H        2.344298000      0.921290000      0.500473000
C        1.408722000      0.491836000      0.148552000
O       -1.341006000      0.019224000      0.536901000
C        0.379964000      1.408612000     -0.301244000
H        0.658754000      2.362006000     -0.729731000
C       -0.907558000      1.166854000     -0.067720000
H       -1.703096000      1.862431000     -0.311948000

 
 
     11
1,3,4-Oxadiazepine 10, optimized geometry (MP3/cc-pVTZ)
C       -0.693425818     -1.230114744     -0.179153260
H       -1.378650813     -1.941954560     -0.614211466
N        0.544701219     -1.369766350     -0.360228058
N        1.464196003     -0.520733272      0.238522278
H        2.114481594      1.339847886      0.527876409
C        1.288249516      0.745403619      0.159163526
O       -1.305010147     -0.230464788      0.555867081
C        0.102113201      1.460696422     -0.311658007
H        0.207703038      2.435284342     -0.760648972
C       -1.118873685      0.981805945     -0.072779922
H       -2.034112524      1.497290574     -0.321446181

      11
Transition state 10/16, optimized geometry (M06/cc-pVTZ)
C        0.257110000      1.614036000     -0.300730000
H        0.780944000      2.300913000     -0.934443000
N       -0.813928000      1.121907000     -0.137626000
N       -1.637654000      0.229323000      0.285204000
H       -1.933136000     -1.771688000      0.148040000
C       -1.159664000     -1.017997000      0.069108000
O        1.544789000      0.352110000      0.560687000
C        0.134804000     -1.414510000     -0.253972000
H        0.237522000     -2.427976000     -0.620256000
C        1.350936000     -0.714880000     -0.101431000
H        2.218312000     -1.176636000     -0.589728000

      11
Transition state 10/16, optimized geometry (MP3/cc-pVTZ)
C        0.101279797      1.646986483     -0.278725211
H        0.714307867      2.388878048     -0.735249485
N       -0.895521838      1.083122708     -0.109527805
N       -1.691944435      0.101267548      0.243136774
H       -1.799166964     -1.894150745      0.139920365
C       -1.091639461     -1.078976451      0.068709680
O        1.571515557      0.459570753      0.479713348
C        0.232773029     -1.408703350     -0.223570579
H        0.393343742     -2.427652092     -0.541158145
C        1.412357139     -0.644462212     -0.087391434
H        2.303031797     -1.123439849     -0.510617036

 
      11
Singlet carbene 16, optimized geometry (M06/cc-pVTZ)
H       -2.507261000     -1.144775000     -0.477776000
C       -1.529308000     -0.765673000     -0.106051000
O       -0.732730000     -1.541795000      0.380630000
C       -1.405694000      0.667708000     -0.220326000
H       -2.327151000      1.185662000     -0.459936000
C       -0.337537000      1.467424000      0.037366000
H       -0.519417000      2.536485000      0.077083000
N        0.978857000      1.211501000      0.257973000
N        1.418214000      0.063783000     -0.015483000
C        1.951913000     -0.916721000     -0.286730000
H        2.359928000     -1.886429000     -0.427389000

      11
Singlet carbene 16, optimized geometry (MP3/cc-pVTZ)
H       -2.508924468     -1.037994933     -0.518821759
C       -1.543664900     -0.696072355     -0.112264654
O       -0.810773027     -1.499196046      0.427692693
C       -1.339922611      0.740137120     -0.242956294
H       -2.226258312      1.296222042     -0.509328403
C       -0.239941381      1.492318324      0.033701170
H       -0.372688797      2.564484703      0.057910702
N        1.067247364      1.177616683      0.293622967
N        1.403559117     -0.011951016     -0.013276779
C        1.825886595     -1.025922500     -0.342525019
H        2.084264165     -2.051566663     -0.429456617

      71
Oxaziridine 6 in a cluster of twelve molecules of CCl4, optimized geometry (M06/6-31G(d))
C       -0.585016000      0.752106000      0.771035000
H       -1.350880000      0.691631000      1.543292000
C        0.622104000      1.315721000      0.993307000
H        0.864122000      1.803018000      1.938155000
C        1.691074000      1.007467000      0.084626000
H        2.708089000      1.329473000      0.330645000
N        1.609069000      0.165250000     -0.896389000
N        0.370191000     -0.216467000     -1.385269000
C       -0.844481000      0.188642000     -0.536515000
H       -1.711805000     -0.464217000     -0.686007000
O       -0.476362000      0.950695000     -1.625268000
C        0.910351000     -4.263199000     -0.290538000
Cl      -0.324213000     -5.488921000      0.103301000
Cl       0.678547000     -2.841853000      0.763365000
Cl       0.771919000     -3.769533000     -1.987604000
Cl       2.520016000     -4.963054000      0.006259000
C        3.294366000      1.157123000     -3.968391000
Cl       3.353892000     -0.617181000     -4.042511000
Cl       1.608575000      1.695879000     -3.882298000
Cl       4.060850000      1.837530000     -5.430656000
Cl       4.184449000      1.731732000     -2.533373000
C        5.359029000     -2.663443000     -1.189635000
Cl       4.997070000     -3.559005000     -2.688665000
Cl       3.934222000     -1.735136000     -0.692943000
Cl       6.714909000     -1.541620000     -1.487510000
Cl       5.833920000     -3.828758000      0.076523000
C       -3.437880000      4.086030000     -0.728808000
Cl      -3.552883000      3.049249000     -2.172676000
Cl      -4.929304000      3.934730000      0.231900000
Cl      -3.215351000      5.778140000     -1.220763000
Cl      -2.042857000      3.562855000      0.251500000
C        1.076969000      5.086230000     -2.190799000
Cl      -0.350317000      4.307165000     -2.904226000
Cl       0.634219000      6.715984000     -1.623310000
Cl       2.372463000      5.206215000     -3.401549000
Cl       1.657393000      4.124960000     -0.803509000
C       -2.924966000      2.715308000      4.449249000
Cl      -4.138451000      1.841333000      3.488057000
Cl      -3.307151000      2.560990000      6.177711000
Cl      -2.916863000      4.428915000      3.983607000
Cl      -1.310386000      2.009196000      4.146724000
C       -1.609855000     -2.092091000      3.886244000
Cl      -1.383863000     -3.852323000      3.920314000
Cl      -2.378918000     -1.547808000      5.393771000
Cl      -2.650399000     -1.656610000      2.502826000
Cl      -0.020680000     -1.297208000      3.713001000
C       -3.808021000     -4.259537000     -1.145120000
Cl      -3.135775000     -5.529062000     -2.193060000
Cl      -4.220925000     -4.965078000      0.439503000
Cl      -5.269236000     -3.579840000     -1.896179000
Cl      -2.602140000     -2.968096000     -0.916849000
C       -5.992177000     -0.055161000      0.361783000
Cl      -6.113604000     -1.677763000      1.069455000
Cl      -6.805073000      1.110970000      1.435277000
Cl      -6.755857000     -0.018779000     -1.239086000
Cl      -4.267490000      0.384874000      0.191532000
C       -2.467297000     -1.190592000     -4.565692000
Cl      -2.936374000     -2.908330000     -4.617834000
Cl      -3.410402000     -0.361240000     -3.288644000
Cl      -2.829101000     -0.432234000     -6.136015000
Cl      -0.744683000     -1.054173000     -4.204394000
C        5.317590000      2.754643000      2.136473000
Cl       5.632934000      1.915827000      3.669320000
Cl       6.464341000      4.094898000      1.941455000
Cl       3.651665000      3.409227000      2.155196000
Cl       5.492109000      1.617829000      0.778084000
C        4.056088000     -1.697502000      3.477185000
Cl       3.081886000     -0.480660000      2.597794000
Cl       3.376915000     -3.309925000      3.186934000
Cl       4.005441000     -1.328778000      5.218737000
Cl       5.731582000     -1.632438000      2.896876000

      71
Transition state for ring opening of 6 in a cluster of twelve molecules of CCl4, optimized geometry (M06/6-31G(d))
C       -0.612235000      0.607615000      0.816194000
H       -1.310222000      0.326801000      1.606576000
C        0.572630000      1.238195000      1.089162000
H        0.794227000      1.615017000      2.088472000
C        1.658779000      1.093494000      0.189785000
H        2.655187000      1.436907000      0.477302000
N        1.628464000      0.285371000     -0.842800000
N        0.498925000     -0.054688000     -1.442674000
C       -0.892732000      0.259230000     -0.528590000
H       -1.723497000     -0.398518000     -0.805618000
O       -0.430808000      1.087993000     -1.504264000
C        1.094045000     -4.179059000     -0.599452000
Cl      -0.099906000     -5.465103000     -0.283947000
Cl       0.792324000     -2.818050000      0.512600000
Cl       0.960298000     -3.619127000     -2.277403000
Cl       2.725471000     -4.835217000     -0.316475000
C        3.211668000      1.577513000     -3.843880000
Cl       3.300624000     -0.185858000     -4.051902000
Cl       1.514811000      2.078909000     -3.734011000
Cl       3.978348000      2.384306000     -5.238279000
Cl       4.080177000      2.051841000     -2.357971000
C        5.512779000     -2.378635000     -1.450698000
Cl       5.117198000     -3.177966000     -2.993971000
Cl       4.073463000     -1.561498000     -0.815898000
Cl       6.801571000     -1.175578000     -1.724531000
Cl       6.100733000     -3.608544000     -0.299782000
C       -3.698960000      3.999626000     -0.384543000
Cl      -3.830891000      3.071476000     -1.900617000
Cl      -5.148423000      3.715227000      0.608700000
Cl      -3.565084000      5.731442000     -0.754312000
Cl      -2.250225000      3.463736000      0.507143000
C        0.722468000      5.346840000     -1.847648000
Cl      -0.658500000      4.511114000     -2.589993000
Cl       0.167523000      6.882015000     -1.133745000
Cl       1.957990000      5.675121000     -3.083474000
Cl       1.426548000      4.329442000     -0.564566000
C       -2.966875000      2.237605000      4.670130000
Cl      -4.167232000      1.394586000      3.668093000
Cl      -3.304476000      1.938315000      6.389065000
Cl      -3.030979000      3.980508000      4.336793000
Cl      -1.337082000      1.616047000      4.281527000
C       -1.478241000     -2.476236000      3.755271000
Cl      -1.148021000     -4.218005000      3.663972000
Cl      -2.257008000     -2.080166000      5.303125000
Cl      -2.561847000     -2.010586000      2.416356000
Cl       0.061564000     -1.582995000      3.624591000
C       -3.612196000     -4.228633000     -1.467125000
Cl      -2.925819000     -5.462664000     -2.547601000
Cl      -3.952331000     -4.953125000      0.126161000
Cl      -5.119725000     -3.603126000     -2.170518000
Cl      -2.442936000     -2.898404000     -1.266281000
C       -5.905469000     -0.328489000      0.407188000
Cl      -5.928897000     -2.017883000      0.951518000
Cl      -6.801621000      0.671033000      1.577414000
Cl      -6.657560000     -0.180695000     -1.194108000
Cl      -4.211958000      0.231226000      0.303459000
C       -2.505032000     -0.903496000     -4.663617000
Cl      -2.882815000     -2.631525000     -4.879392000
Cl      -3.579234000     -0.214146000     -3.405861000
Cl      -2.784445000     -0.043707000     -6.197586000
Cl      -0.822349000     -0.720275000     -4.158357000
C        5.284813000      2.715083000      2.277221000
Cl       5.604835000      1.805608000      3.767970000
Cl       6.426486000      4.066707000      2.143045000
Cl       3.616221000      3.361719000      2.330159000
Cl       5.461698000      1.642593000      0.867460000
C        4.113761000     -1.831399000      3.348669000
Cl       3.126788000     -0.578324000      2.536553000
Cl       3.446910000     -3.432114000      2.975505000
Cl       4.066184000     -1.554937000      5.107395000
Cl       5.787710000     -1.725966000      2.768875000

