58 Mm-H (Triplet); E(UwB97XD) = -2072.60490198 A.U. C 0.00000000 4.73584600 1.21260000 C 0.00000000 -4.73584600 -1.21260000 C 6.82605900 0.00000000 0.00000000 C -6.82605900 0.00000000 0.00000000 C -4.73584600 0.00000000 -1.21260000 C 4.73584600 0.00000000 1.21260000 C 0.00000000 -6.82605900 0.00000000 C 0.00000000 6.82605900 0.00000000 C 0.00000000 4.03526500 0.00000000 C 0.00000000 -4.03526500 0.00000000 C 6.12904500 0.00000000 -1.21050100 C -6.12904500 0.00000000 1.21050100 C -4.03526500 0.00000000 0.00000000 C 4.03526500 0.00000000 0.00000000 C 0.00000000 -6.12904500 1.21050100 C 0.00000000 6.12904500 -1.21050100 O 0.00000000 1.96037800 1.12503200 O 0.00000000 -1.96037800 -1.12503200 O -1.96037800 0.00000000 -1.12503200 O 1.96037800 0.00000000 1.12503200 C 0.00000000 2.54539800 0.00000000 C 0.00000000 -2.54539800 0.00000000 C -2.54539800 0.00000000 0.00000000 C 2.54539800 0.00000000 0.00000000 O 0.00000000 1.96037800 -1.12503200 O 0.00000000 -1.96037800 1.12503200 O -1.96037800 0.00000000 1.12503200 O 1.96037800 0.00000000 -1.12503200 C 0.00000000 6.12904500 1.21050100 C 0.00000000 -6.12904500 -1.21050100 C 6.12904500 0.00000000 1.21050100 C -6.12904500 0.00000000 -1.21050100 Cu 0.00000000 0.00000000 1.25362600 Cu 0.00000000 0.00000000 -1.25362600 C 0.00000000 4.73584600 -1.21260000 C 0.00000000 -4.73584600 1.21260000 C 4.73584600 0.00000000 -1.21260000 C -4.73584600 0.00000000 1.21260000 H 0.00000000 4.18013100 2.14271900 H 0.00000000 -4.18013100 -2.14271900 H 7.91086800 0.00000000 0.00000000 H -7.91086800 0.00000000 0.00000000 H -4.18013100 0.00000000 -2.14271900 H 4.18013100 0.00000000 2.14271900 H 0.00000000 -7.91086800 0.00000000 H 0.00000000 7.91086800 0.00000000 H 0.00000000 4.18013100 -2.14271900 H 0.00000000 -4.18013100 2.14271900 H 4.18013100 0.00000000 -2.14271900 H -4.18013100 0.00000000 2.14271900 H 0.00000000 -6.67047100 -2.14983600 H -6.67047100 0.00000000 -2.14983600 H 6.67047100 0.00000000 2.14983600 H 0.00000000 6.67047100 2.14983600 H 6.67047100 0.00000000 -2.14983600 H 0.00000000 6.67047100 -2.14983600 H -6.67047100 0.00000000 2.14983600 H 0.00000000 -6.67047100 2.14983600 62 Mm-H-2CO (Triplet); E(UwB97XD) = -2299.17727462 A.U. C 0.00000000 4.74966000 1.21173800 C 0.00000000 -4.74966000 -1.21173800 C 6.84045800 0.00000000 0.00000000 C -6.84045800 0.00000000 0.00000000 C -4.74966000 0.00000000 -1.21173800 C 4.74966000 0.00000000 1.21173800 C 0.00000000 -6.84045800 0.00000000 C 0.00000000 6.84045800 0.00000000 C 0.00000000 4.04821100 0.00000000 C 0.00000000 -4.04821100 0.00000000 C 6.14302300 0.00000000 -1.21019000 C -6.14302300 0.00000000 1.21019000 C -4.04821100 0.00000000 0.00000000 C 4.04821100 0.00000000 0.00000000 C 0.00000000 -6.14302300 1.21019000 C 0.00000000 6.14302300 -1.21019000 O 0.00000000 1.97333200 1.12417500 O 0.00000000 -1.97333200 -1.12417500 O -1.97333200 0.00000000 -1.12417500 O 1.97333200 0.00000000 1.12417500 C 0.00000000 2.55562500 0.00000000 C 0.00000000 -2.55562500 0.00000000 C -2.55562500 0.00000000 0.00000000 C 2.55562500 0.00000000 0.00000000 O 0.00000000 1.97333200 -1.12417500 O 0.00000000 -1.97333200 1.12417500 O -1.97333200 0.00000000 1.12417500 O 1.97333200 0.00000000 -1.12417500 C 0.00000000 6.14302300 1.21019000 C 0.00000000 -6.14302300 -1.21019000 C 6.14302300 0.00000000 1.21019000 C -6.14302300 0.00000000 -1.21019000 Cu 0.00000000 0.00000000 1.29298800 Cu 0.00000000 0.00000000 -1.29298800 C 0.00000000 4.74966000 -1.21173800 C 0.00000000 -4.74966000 1.21173800 C 4.74966000 0.00000000 -1.21173800 C -4.74966000 0.00000000 1.21173800 H 0.00000000 4.19347100 2.14155200 H 0.00000000 -4.19347100 -2.14155200 H 7.92531300 0.00000000 0.00000000 H -7.92531300 0.00000000 0.00000000 H -4.19347100 0.00000000 -2.14155200 H 4.19347100 0.00000000 2.14155200 H 0.00000000 -7.92531300 0.00000000 H 0.00000000 7.92531300 0.00000000 H 0.00000000 4.19347100 -2.14155200 H 0.00000000 -4.19347100 2.14155200 H 4.19347100 0.00000000 -2.14155200 H -4.19347100 0.00000000 2.14155200 H 0.00000000 -6.68426300 -2.14976000 H -6.68426300 0.00000000 -2.14976000 H 6.68426300 0.00000000 2.14976000 H 0.00000000 6.68426300 2.14976000 H 6.68426300 0.00000000 -2.14976000 H 0.00000000 6.68426300 -2.14976000 H -6.68426300 0.00000000 2.14976000 H 0.00000000 -6.68426300 2.14976000 O 0.00000000 0.00000000 4.83270200 C 0.00000000 0.00000000 3.70230600 O 0.00000000 0.00000000 -4.83270200 C 0.00000000 0.00000000 -3.70230600 62 Mm-H-2N2(Triplet); E(UwB97XD) = -2291.59111133 A.U. C 0.00000000 4.74351700 1.21203900 C 0.00000000 -4.74351700 -1.21203900 C 6.83407000 0.00000000 0.00000000 C -6.83407000 0.00000000 0.00000000 C -4.74351700 0.00000000 -1.21203900 C 4.74351700 0.00000000 1.21203900 C 0.00000000 -6.83407000 0.00000000 C 0.00000000 6.83407000 0.00000000 C 0.00000000 4.04244700 0.00000000 C 0.00000000 -4.04244700 0.00000000 C 6.13679000 0.00000000 -1.21027200 C -6.13679000 0.00000000 1.21027200 C -4.04244700 0.00000000 0.00000000 C 4.04244700 0.00000000 0.00000000 C 0.00000000 -6.13679000 1.21027200 C 0.00000000 6.13679000 -1.21027200 O 0.00000000 1.96767000 1.12445900 O 0.00000000 -1.96767000 -1.12445900 O -1.96767000 0.00000000 -1.12445900 O 1.96767000 0.00000000 1.12445900 C 0.00000000 2.55080800 0.00000000 C 0.00000000 -2.55080800 0.00000000 C -2.55080800 0.00000000 0.00000000 C 2.55080800 0.00000000 0.00000000 O 0.00000000 1.96767000 -1.12445900 O 0.00000000 -1.96767000 1.12445900 O -1.96767000 0.00000000 1.12445900 O 1.96767000 0.00000000 -1.12445900 C 0.00000000 6.13679000 1.21027200 C 0.00000000 -6.13679000 -1.21027200 C 6.13679000 0.00000000 1.21027200 C -6.13679000 0.00000000 -1.21027200 Cu 0.00000000 0.00000000 1.27347500 Cu 0.00000000 0.00000000 -1.27347500 C 0.00000000 4.74351700 -1.21203900 C 0.00000000 -4.74351700 1.21203900 C 4.74351700 0.00000000 -1.21203900 C -4.74351700 0.00000000 1.21203900 H 0.00000000 4.18759000 2.14202200 H 0.00000000 -4.18759000 -2.14202200 H 7.91891400 0.00000000 0.00000000 H -7.91891400 0.00000000 0.00000000 H -4.18759000 0.00000000 -2.14202200 H 4.18759000 0.00000000 2.14202200 H 0.00000000 -7.91891400 0.00000000 H 0.00000000 7.91891400 0.00000000 H 0.00000000 4.18759000 -2.14202200 H 0.00000000 -4.18759000 2.14202200 H 4.18759000 0.00000000 -2.14202200 H -4.18759000 0.00000000 2.14202200 H 0.00000000 -6.67795800 -2.14984600 H -6.67795800 0.00000000 -2.14984600 H 6.67795800 0.00000000 2.14984600 H 0.00000000 6.67795800 2.14984600 H 6.67795800 0.00000000 -2.14984600 H 0.00000000 6.67795800 -2.14984600 H -6.67795800 0.00000000 2.14984600 H 0.00000000 -6.67795800 2.14984600 N 0.00000000 0.00000000 -3.74146300 N 0.00000000 0.00000000 -4.84099800 N 0.00000000 0.00000000 3.74146300 N 0.00000000 0.00000000 4.84099800 62 Mm-H-2NO (Quintet); E(UwB97XD) = -2332.31332931 A.U. C -3.35460100 -3.36194500 -1.17710400 C 3.35460100 3.36194500 1.17710400 C 4.82962100 -4.83614100 0.06391900 C -4.82962100 4.83614100 -0.06391900 C -3.36687200 3.35957700 1.16874600 C 3.36687200 -3.35957700 -1.16874600 C 4.83463400 4.82774600 -0.04780500 C -4.83463400 -4.82774600 0.04780500 C -2.85964500 -2.85545400 0.03105600 C 2.85964500 2.85545400 -0.03105600 C 4.32240800 -4.34052000 1.26737600 C -4.32240800 4.34052000 -1.26737600 C -2.85697600 2.86092500 -0.03643100 C 2.85697600 -2.86092500 0.03643100 C 4.34224800 4.32392800 -1.25403100 C -4.34224800 -4.32392800 1.25403100 O -1.38889900 -1.40149000 -1.10563200 O 1.38889900 1.40149000 1.10563200 O -1.39250500 1.40548500 1.10771400 O 1.39250500 -1.40548500 -1.10771400 C -1.80446600 -1.80180600 0.02227000 C 1.80446600 1.80180600 -0.02227000 C -1.80312200 1.80567100 -0.02205900 C 1.80312200 -1.80567100 0.02205900 O -1.39386000 -1.37708300 1.14268900 O 1.39386000 1.37708300 -1.14268900 O -1.38859400 1.37950000 -1.14090500 O 1.38859400 -1.37950000 1.14090500 C -4.34045100 -4.34631800 -1.16679600 C 4.34045100 4.34631800 1.16679600 C 4.35147200 -4.34513400 -1.15319400 C -4.35147200 4.34513400 1.15319400 Cu 0.00450400 -0.01244900 -1.27069700 Cu -0.00450400 0.01244900 1.27069700 C -3.35650400 -3.33939000 1.24759200 C 3.35650400 3.33939000 -1.24759200 C 3.33812700 -3.35462600 1.25536400 C -3.33812700 3.35462600 -1.25536400 H -2.96023400 -2.97749900 -2.11018400 H 2.96023400 2.97749900 2.11018400 H 5.59608000 -5.60356400 0.07453700 H -5.59608000 5.60356400 -0.07453700 H -2.98548300 2.96785700 2.10405400 H 2.98548300 -2.96785700 -2.10405400 H 5.60212000 5.59421900 -0.05430000 H -5.60212000 -5.59421900 0.05430000 H -2.96324900 -2.93728200 2.17364400 H 2.96324900 2.93728200 -2.17364400 H 2.93362600 -2.95941300 2.17945000 H -2.93362600 2.95941300 -2.17945000 H 4.69406800 -4.72259600 2.21155700 H -4.72664800 -4.69845900 2.19613700 H -4.69406800 4.72259600 -2.21155700 H 4.72664800 4.69845900 -2.19613700 H 4.72352500 4.73818500 2.10238300 H -4.74606600 4.73034800 2.08673200 H -4.72352500 -4.73818500 -2.10238300 H 4.74606600 -4.73034800 -2.08673200 N 0.13250600 0.17456900 3.73414800 N -0.13250600 -0.17456900 -3.73414800 O 0.85329600 0.89311000 4.26612300 O -0.85329600 -0.89311000 -4.26612300 64 Mm-H-2CO2 (Triplet); E(UwB97XD) = -2449.66913444 A.U. C -3.36525400 -3.35778300 -1.25768600 C 3.36525400 3.35778300 1.25768600 C 4.82247500 -4.83637700 0.07297100 C -4.82247500 4.83637700 -0.07297100 C -3.38837900 3.33284000 1.16094100 C 3.38837900 -3.33284000 -1.16094100 C 4.84688900 4.82769700 0.03890900 C -4.84688900 -4.82769700 -0.03890900 C -2.86917500 -2.85726400 -0.04748400 C 2.86917500 2.85726400 0.04748400 C 4.28773800 -4.36680900 1.27499800 C -4.28773800 4.36680900 -1.27499800 C -2.85123600 2.86019600 -0.04295400 C 2.85123600 -2.86019600 0.04295400 C 4.35358000 4.32991400 -1.16949600 C -4.35358000 -4.32991400 1.16949600 O -1.38243100 -1.39264400 -1.16413000 O 1.38243100 1.39264400 1.16413000 O -1.39761700 1.39624400 1.10335800 O 1.39761700 -1.39624400 -1.10335800 C -1.81295100 -1.80548200 -0.04373900 C 1.81295100 1.80548200 0.04373900 C -1.79833100 1.80443100 -0.02713500 C 1.79833100 -1.80443100 0.02713500 O -1.41090100 -1.38942200 1.08156400 O 1.41090100 1.38942200 -1.08156400 O -1.37460100 1.38582600 -1.14553800 O 1.37460100 -1.38582600 1.14553800 C -4.35240400 -4.34104900 -1.25106800 C 4.35240400 4.34104900 1.25106800 C 4.37249800 -4.31886500 -1.14396000 C -4.37249800 4.31886500 1.14396000 Cu 0.02529300 0.00556300 -1.26981300 Cu -0.02529300 -0.00556300 1.26981300 C -3.36695300 -3.34662400 1.16708300 C 3.36695300 3.34662400 -1.16708300 C 3.30413300 -3.38022200 1.26176500 C -3.30413300 3.38022200 -1.26176500 H -2.97554100 -2.97353000 -2.19218000 H 2.97554100 2.97353000 2.19218000 H 5.58849100 -5.60422100 0.08450800 H -5.58849100 5.60422100 -0.08450800 H -3.02873300 2.92006200 2.09586700 H 3.02873300 -2.92006200 -2.09586700 H 5.61520300 5.59332800 0.03587700 H -5.61520300 -5.59332800 -0.03587700 H -2.97310800 -2.94909700 2.09481800 H 2.97310800 2.94909700 -2.09481800 H 2.87779700 -3.00525800 2.18454800 H -2.87779700 3.00525800 -2.18454800 H 4.63719100 -4.76978200 2.21895600 H -4.73789900 -4.70809200 2.11014000 H -4.63719100 4.76978200 -2.21895600 H 4.73789900 4.70809200 -2.11014000 H 4.73576600 4.72736600 2.18875300 H -4.78870800 4.68374600 2.07625500 H 4.78870800 -4.68374600 -2.07625500 H -4.73576600 -4.72736600 -2.18875300 O 0.31877500 0.34126300 3.63971900 O -0.31877500 -0.34126300 -3.63971900 C 1.14835400 1.10329500 3.95644400 C -1.14835400 -1.10329500 -3.95644400 O 1.96035300 1.84900300 4.31809400 O -1.96035300 -1.84900300 -4.31809400 116 Dm-H (Quintet); E(UwB97XD) = -4145.24298619 A.U. C 3.69828500 1.39458900 4.50147300 C -1.31993800 -7.07604800 -4.91955100 C 1.92349400 0.63413700 -3.04797100 C 0.50755600 -6.42482500 3.47817100 C -1.31993800 -7.07604800 4.91955100 C 3.69828500 1.39458900 -4.50147300 C 0.50755600 -6.42482500 -3.47817100 C 1.92349400 0.63413700 3.04797100 C 4.46142300 0.27290100 4.16562900 C -2.13579100 -6.10695500 -4.33045900 C 2.68731600 -0.49349100 -2.71316900 C -0.30705500 -5.45044400 2.88948300 C -2.13579100 -6.10695500 4.33045900 C 4.46142300 0.27290100 -4.16562900 C -0.30705500 -5.45044400 -2.88948300 C 2.68731600 -0.49349100 2.71316900 C 2.13856600 -1.49078400 -1.75285400 C 0.23302800 -4.57358600 1.81184200 C 0.23302800 -4.57358600 -1.81184200 C 2.13856600 -1.49078400 1.75285400 C 2.43148500 1.57530500 3.94132300 C 0.00050900 -7.23458500 -4.49251500 C 2.43148500 1.57530500 -3.94132300 C 0.00050900 -7.23458500 4.49251500 C 3.95960400 -0.67015300 3.27086200 C -1.63234400 -5.29410300 -3.31693600 C 3.95960400 -0.67015300 -3.27086200 C -1.63234400 -5.29410300 3.31693600 O 0.94504900 -1.30630900 -1.36603700 O 1.40791100 -4.80941900 1.39638900 O 1.40791100 -4.80941900 -1.39638900 O 0.94504900 -1.30630900 1.36603700 O 2.88456500 -2.44582400 -1.37876400 O -0.52270100 -3.64924000 1.38814400 O -0.52270100 -3.64924000 -1.38814400 O 2.88456500 -2.44582400 1.37876400 Cu 0.08608600 -2.40816100 0.00000000 Cu 2.26910700 -3.72254800 0.00000000 H 4.09057600 2.12649200 5.19977800 H -1.71303200 -7.70822200 -5.70852200 H 0.94335100 0.77019800 -2.60425500 H 1.52906500 -6.53618800 3.13464200 H -1.71303200 -7.70822200 5.70852200 H 4.09057600 2.12649200 -5.19977800 H 1.52906500 -6.53618800 -3.13464200 H 0.94335100 0.77019800 2.60425500 H 4.54081000 -1.54335100 2.99846700 H -2.25274900 -4.53933200 -2.84741900 H 4.54081000 -1.54335100 -2.99846700 H -2.25274900 -4.53933200 2.84741900 C 1.31993800 7.07604800 4.91955100 C -3.69828500 -1.39458900 -4.50147300 C -0.50755600 6.42482500 -3.47817100 C -1.92349400 -0.63413700 3.04797100 C -3.69828500 -1.39458900 4.50147300 C 1.31993800 7.07604800 -4.91955100 C -1.92349400 -0.63413700 -3.04797100 C -0.50755600 6.42482500 3.47817100 C 2.13579100 6.10695500 4.33045900 C -4.46142300 -0.27290100 -4.16562900 C 0.30705500 5.45044400 -2.88948300 C -2.68731600 0.49349100 2.71316900 C -4.46142300 -0.27290100 4.16562900 C 2.13579100 6.10695500 -4.33045900 C -2.68731600 0.49349100 -2.71316900 C 0.30705500 5.45044400 2.88948300 C -0.23302800 4.57358600 -1.81184200 C -2.13856600 1.49078400 1.75285400 C -2.13856600 1.49078400 -1.75285400 C -0.23302800 4.57358600 1.81184200 C -0.00050900 7.23458500 4.49251500 C -2.43148500 -1.57530500 -3.94132300 C -0.00050900 7.23458500 -4.49251500 C -2.43148500 -1.57530500 3.94132300 C 1.63234400 5.29410300 3.31693600 C -3.95960400 0.67015300 -3.27086200 C 1.63234400 5.29410300 -3.31693600 C -3.95960400 0.67015300 3.27086200 O -1.40791100 4.80941900 -1.39638900 O -0.94504900 1.30630900 1.36603700 O -0.94504900 1.30630900 -1.36603700 O -1.40791100 4.80941900 1.39638900 O 0.52270100 3.64924000 -1.38814400 O -2.88456500 2.44582400 1.37876400 O -2.88456500 2.44582400 -1.37876400 O 0.52270100 3.64924000 1.38814400 Cu -2.26910700 3.72254800 0.00000000 Cu -0.08608600 2.40816100 0.00000000 H 1.71303200 7.70822200 5.70852200 H -4.09057600 -2.12649200 -5.19977800 H -1.52906500 6.53618800 -3.13464200 H -0.94335100 -0.77019800 2.60425500 H -4.09057600 -2.12649200 5.19977800 H 1.71303200 7.70822200 -5.70852200 H -0.94335100 -0.77019800 -2.60425500 H -1.52906500 6.53618800 3.13464200 H 2.25274900 4.53933200 2.84741900 H -4.54081000 1.54335100 -2.99846700 H 2.25274900 4.53933200 -2.84741900 H -4.54081000 1.54335100 2.99846700 H -5.44461600 -0.13447000 -4.60125200 H -5.44461600 -0.13447000 4.60125200 H 3.16227400 5.98718800 4.65871100 H 3.16227400 5.98718800 -4.65871100 H -3.16227400 -5.98718800 -4.65871100 H -3.16227400 -5.98718800 4.65871100 H 5.44461600 0.13447000 4.60125200 H 5.44461600 0.13447000 -4.60125200 H -1.83820200 -2.44641500 -4.19633100 H -1.83820200 -2.44641500 4.19633100 H -0.63288700 7.98757300 4.94921700 H -0.63288700 7.98757300 -4.94921700 H 0.63288700 -7.98757300 -4.94921700 H 0.63288700 -7.98757300 4.94921700 H 1.83820200 2.44641500 4.19633100 H 1.83820200 2.44641500 -4.19633100 124 Dm-H-4CO (Quintet); E(UwB97XD) = -4598.39956182 A.U. C -3.74901900 0.95462400 -4.68289200 C 2.02218000 -6.74486900 5.01569800 C -1.93068200 0.40519800 3.18956400 C 0.14958600 -6.37049400 -3.53326400 C 2.02218000 -6.74486900 -5.01569800 C -3.74901900 0.95462400 4.68289200 C 0.14958600 -6.37049400 3.53326400 C -1.93068200 0.40519800 -3.18956400 C -4.41355200 -0.21758500 -4.31250900 C 2.71335300 -5.68977800 4.41508800 C -2.59645000 -0.77230200 2.81732200 C 0.83823600 -5.31001500 -2.93311000 C 2.71335300 -5.68977800 -4.41508800 C -4.41355200 -0.21758500 4.31250900 C 0.83823600 -5.31001500 2.93311000 C -2.59645000 -0.77230200 -2.81732200 C -1.97906500 -1.66921000 1.79672000 C 0.20647500 -4.52445600 -1.83150000 C 0.20647500 -4.52445600 1.83150000 C -1.97906500 -1.66921000 -1.79672000 C -2.50848000 1.26559300 -4.12080800 C 0.74147900 -7.08468200 4.57363600 C -2.50848000 1.26559300 4.12080800 C 0.74147900 -7.08468200 -4.57363600 C -3.84042200 -1.08048600 -3.37952800 C 2.12412400 -4.97308800 3.37586000 C -3.84042200 -1.08048600 3.37952800 C 2.12412400 -4.97308800 -3.37586000 O -0.83430200 -1.32787600 1.37684200 O -0.92600800 -4.90321400 -1.40951000 O -0.92600800 -4.90321400 1.40951000 O -0.83430200 -1.32787600 -1.37684200 O -2.62705100 -2.68436000 1.40652100 O 0.85165100 -3.52495800 -1.40295000 O 0.85165100 -3.52495800 1.40295000 O -2.62705100 -2.68436000 -1.40652100 Cu 0.16396200 -2.30812700 0.00000000 Cu -1.91679300 -3.91562400 0.00000000 H -4.19781800 1.62509000 -5.40832400 H 2.48081100 -7.30137600 5.82603000 H -0.97529800 0.64734800 2.73630600 H -0.84336100 -6.62057300 -3.17869000 H 2.48081100 -7.30137600 -5.82603000 H -4.19781800 1.62509000 5.40832400 H -0.84336100 -6.62057300 3.17869000 H -0.97529800 0.64734800 -2.73630600 H -4.34588100 -1.99027100 -3.07723000 H 2.64642100 -4.15115600 2.90032200 H -4.34588100 -1.99027100 3.07723000 H 2.64642100 -4.15115600 -2.90032200 C -2.02218000 6.74486900 -5.01569800 C 3.74901900 -0.95462400 4.68289200 C -0.14958600 6.37049400 3.53326400 C 1.93068200 -0.40519800 -3.18956400 C 3.74901900 -0.95462400 -4.68289200 C -2.02218000 6.74486900 5.01569800 C 1.93068200 -0.40519800 3.18956400 C -0.14958600 6.37049400 -3.53326400 C -2.71335300 5.68977800 -4.41508800 C 4.41355200 0.21758500 4.31250900 C -0.83823600 5.31001500 2.93311000 C 2.59645000 0.77230200 -2.81732200 C 4.41355200 0.21758500 -4.31250900 C -2.71335300 5.68977800 4.41508800 C 2.59645000 0.77230200 2.81732200 C -0.83823600 5.31001500 -2.93311000 C -0.20647500 4.52445600 1.83150000 C 1.97906500 1.66921000 -1.79672000 C 1.97906500 1.66921000 1.79672000 C -0.20647500 4.52445600 -1.83150000 C -0.74147900 7.08468200 -4.57363600 C 2.50848000 -1.26559300 4.12080800 C -0.74147900 7.08468200 4.57363600 C 2.50848000 -1.26559300 -4.12080800 C -2.12412400 4.97308800 -3.37586000 C 3.84042200 1.08048600 3.37952800 C -2.12412400 4.97308800 3.37586000 C 3.84042200 1.08048600 -3.37952800 O 0.92600800 4.90321400 1.40951000 O 0.83430200 1.32787600 -1.37684200 O 0.83430200 1.32787600 1.37684200 O 0.92600800 4.90321400 -1.40951000 O -0.85165100 3.52495800 1.40295000 O 2.62705100 2.68436000 -1.40652100 O 2.62705100 2.68436000 1.40652100 O -0.85165100 3.52495800 -1.40295000 Cu 1.91679300 3.91562400 0.00000000 Cu -0.16396200 2.30812700 0.00000000 H -2.48081100 7.30137600 -5.82603000 H 4.19781800 -1.62509000 5.40832400 H 0.84336100 6.62057300 3.17869000 H 0.97529800 -0.64734800 -2.73630600 H 4.19781800 -1.62509000 -5.40832400 H -2.48081100 7.30137600 5.82603000 H 0.97529800 -0.64734800 2.73630600 H 0.84336100 6.62057300 -3.17869000 H -2.64642100 4.15115600 -2.90032200 H 4.34588100 1.99027100 3.07723000 H -2.64642100 4.15115600 2.90032200 H 4.34588100 1.99027100 -3.07723000 H 5.37689700 0.45642400 4.74923300 H 5.37689700 0.45642400 -4.74923300 H -3.70959100 5.42869800 -4.75483800 H -3.70959100 5.42869800 4.75483800 H 3.70959100 -5.42869800 4.75483800 H 3.70959100 -5.42869800 -4.75483800 H -5.37689700 -0.45642400 -4.74923300 H -5.37689700 -0.45642400 4.74923300 H 1.99247800 -2.17734600 4.40088300 H 1.99247800 -2.17734600 -4.40088300 H -0.20638900 7.90474500 -5.03928000 H -0.20638900 7.90474500 5.03928000 H 0.20638900 -7.90474500 5.03928000 H 0.20638900 -7.90474500 -5.03928000 H -1.99247800 2.17734600 -4.40088300 H -1.99247800 2.17734600 4.40088300 C 2.29570300 -1.23155600 0.00000000 O 3.37663300 -0.89938000 0.00000000 C 3.82799900 5.35764200 0.00000000 O 4.73403200 6.03330400 0.00000000 C -3.82799900 -5.35764200 0.00000000 O -4.73403200 -6.03330400 0.00000000 C -2.29570300 1.23155600 0.00000000 O -3.37663300 0.89938000 0.00000000 124 Dm-H-4N2 (Quintet); E(UwB97XD) = -4583.22524423 C -3.75444800 1.05880100 -4.57112000 C 1.94002100 -6.83726500 4.98723400 C -1.92092700 0.44569000 3.12200200 C 0.06180300 -6.39750600 -3.53017900 C 1.94002100 -6.83726500 -4.98723400 C -3.75444800 1.05880100 4.57112000 C 0.06180300 -6.39750600 3.53017900 C -1.92092700 0.44569000 -3.12200200 C -4.43321800 -0.10963700 -4.21458000 C 2.66023000 -5.80786500 4.37621400 C -2.60003200 -0.72829900 2.76467000 C 0.77981600 -5.36247800 -2.91998000 C 2.66023000 -5.80786500 -4.37621400 C -4.43321800 -0.10963700 4.21458000 C 0.77981600 -5.36247800 2.91998000 C -2.60003200 -0.72829900 -2.76467000 C -1.98225600 -1.65746600 1.77527200 C 0.16250400 -4.55835400 -1.82497700 C 0.16250400 -4.55835400 1.82497700 C -1.98225600 -1.65746600 -1.77527200 C -2.49937900 1.33600700 -4.02394100 C 0.64192900 -7.13128000 4.56343500 C -2.49937900 1.33600700 4.02394100 C 0.64192900 -7.13128000 -4.56343500 C -3.85930800 -1.00270700 -3.31101900 C 2.08277600 -5.07072500 3.34474700 C -3.85930800 -1.00270700 3.31101900 C 2.08277600 -5.07072500 -3.34474700 O -0.81977300 -1.35519700 1.37293900 O -0.98084400 -4.90919500 -1.40620200 O -0.98084400 -4.90919500 1.40620200 O -0.81977300 -1.35519700 -1.37293900 O -2.64722200 -2.66567500 1.39178900 O 0.83006700 -3.57275600 -1.39590600 O 0.83006700 -3.57275600 1.39590600 O -2.64722200 -2.66567500 -1.39178900 Cu 0.14012000 -2.36790000 0.00000000 Cu -1.94214300 -3.90311300 0.00000000 H -4.20386100 1.75269000 -5.27382100 H 2.38970700 -7.40961400 5.79150400 H -0.95692800 0.66446500 2.67617500 H -0.94397800 -6.61268100 -3.18920000 H 2.38970700 -7.40961400 -5.79150400 H -4.20386100 1.75269000 5.27382100 H -0.94397800 -6.61268100 3.18920000 H -0.95692800 0.66446500 -2.67617500 H -4.37570200 -1.91009000 -3.02013800 H 2.62753600 -4.26849800 2.86068900 H -4.37570200 -1.91009000 3.02013800 H 2.62753600 -4.26849800 -2.86068900 C -1.94002100 6.83726500 -4.98723400 C 3.75444800 -1.05880100 4.57112000 C -0.06180300 6.39750600 3.53017900 C 1.92092700 -0.44569000 -3.12200200 C 3.75444800 -1.05880100 -4.57112000 C -1.94002100 6.83726500 4.98723400 C 1.92092700 -0.44569000 3.12200200 C -0.06180300 6.39750600 -3.53017900 C -2.66023000 5.80786500 -4.37621400 C 4.43321800 0.10963700 4.21458000 C -0.77981600 5.36247800 2.91998000 C 2.60003200 0.72829900 -2.76467000 C 4.43321800 0.10963700 -4.21458000 C -2.66023000 5.80786500 4.37621400 C 2.60003200 0.72829900 2.76467000 C -0.77981600 5.36247800 -2.91998000 C -0.16250400 4.55835400 1.82497700 C 1.98225600 1.65746600 -1.77527200 C 1.98225600 1.65746600 1.77527200 C -0.16250400 4.55835400 -1.82497700 C -0.64192900 7.13128000 -4.56343500 C 2.49937900 -1.33600700 4.02394100 C -0.64192900 7.13128000 4.56343500 C 2.49937900 -1.33600700 -4.02394100 C -2.08277600 5.07072500 -3.34474700 C 3.85930800 1.00270700 3.31101900 C -2.08277600 5.07072500 3.34474700 C 3.85930800 1.00270700 -3.31101900 O 0.98084400 4.90919500 1.40620200 O 0.81977300 1.35519700 -1.37293900 O 0.81977300 1.35519700 1.37293900 O 0.98084400 4.90919500 -1.40620200 O -0.83006700 3.57275600 1.39590600 O 2.64722200 2.66567500 -1.39178900 O 2.64722200 2.66567500 1.39178900 O -0.83006700 3.57275600 -1.39590600 Cu 1.94214300 3.90311300 0.00000000 Cu -0.14012000 2.36790000 0.00000000 H -2.38970700 7.40961400 -5.79150400 H 4.20386100 -1.75269000 5.27382100 H 0.94397800 6.61268100 3.18920000 H 0.95692800 -0.66446500 -2.67617500 H 4.20386100 -1.75269000 -5.27382100 H -2.38970700 7.40961400 5.79150400 H 0.95692800 -0.66446500 2.67617500 H 0.94397800 6.61268100 -3.18920000 H -2.62753600 4.26849800 -2.86068900 H 4.37570200 1.91009000 3.02013800 H -2.62753600 4.26849800 2.86068900 H 4.37570200 1.91009000 -3.02013800 H 5.40801000 0.32216800 4.63926000 H 5.40801000 0.32216800 -4.63926000 H -3.66994400 5.58297700 -4.70150300 H -3.66994400 5.58297700 4.70150300 H 3.66994400 -5.58297700 4.70150300 H 3.66994400 -5.58297700 -4.70150300 H -5.40801000 -0.32216800 -4.63926000 H -5.40801000 -0.32216800 4.63926000 H 1.97295300 -2.24566100 4.29101100 H 1.97295300 -2.24566100 -4.29101100 H -0.08419800 7.93115700 -5.03748500 H -0.08419800 7.93115700 5.03748500 H 0.08419800 -7.93115700 5.03748500 H 0.08419800 -7.93115700 -5.03748500 H -1.97295300 2.24566100 -4.29101100 H -1.97295300 2.24566100 4.29101100 N 2.42475100 -1.35788200 0.00000000 N 3.51074600 -1.18384400 0.00000000 N 3.92813800 5.32585500 0.00000000 N 4.84125300 5.93828200 0.00000000 N -3.92813800 -5.32585500 0.00000000 N -4.84125300 -5.93828200 0.00000000 N -2.42475100 1.35788200 0.00000000 N -3.51074600 1.18384400 0.00000000 124 Dm-H-4NO (Nonet); E(UwB97XD) = -4664.67292561 A.U. C 3.69664500 1.35499300 4.32604400 C -1.62693300 -7.19515300 -4.84984800 C 1.99067300 0.58368600 -2.98314700 C 0.07106000 -6.23281300 3.65111600 C -1.85436600 -6.79167500 5.00202600 C 3.86591200 1.28162300 -4.33795800 C 0.19197900 -6.60157900 -3.37360200 C 1.83587400 0.52418500 3.02740800 C 4.45521800 0.23889600 3.96033000 C -2.38077900 -6.12734600 -4.35672100 C 2.66913300 -0.60046900 -2.65906500 C -0.71349700 -5.34688000 2.90356200 C -2.64089500 -5.91370800 4.25213200 C 4.54269000 0.10146500 -4.01672900 C -0.55913700 -5.52761700 -2.88186100 C 2.59519000 -0.59640500 2.66077300 C 2.03128400 -1.58337600 -1.73649100 C -0.10571400 -4.55189800 1.79673400 C 0.00965300 -4.63307400 -1.83184300 C 2.00742100 -1.61036900 1.73869800 C 2.38829300 1.49722300 3.85857900 C -0.34146200 -7.43171200 -4.35735800 C 2.59083200 1.52172100 -3.82110900 C -0.49986400 -6.95105100 4.70040100 C 3.90799400 -0.73550700 3.12753800 C -1.84965000 -5.29363500 -3.37464100 C 3.94774900 -0.83897700 -3.17740200 C -2.07290500 -5.19085800 3.20519800 O 0.87417800 -1.28777300 -1.31333200 O 1.09700700 -4.79566000 1.48540700 O 1.11994100 -4.96730700 -1.31889400 O 0.79245200 -1.45328400 1.42145200 O 2.67537800 -2.62880300 -1.42685200 O -0.84334400 -3.67877100 1.25106900 O -0.65803300 -3.60264500 -1.52812700 O 2.75360200 -2.54668300 1.32221200 Cu -0.10989700 -2.40618400 -0.05010700 Cu 2.03982100 -3.85286900 0.01920000 H 4.12572300 2.11198700 4.97422200 H -2.04127400 -7.84355000 -5.61441500 H 1.00570600 0.77029000 -2.56937800 H 1.12015000 -6.34524300 3.40433800 H -2.29643300 -7.35103400 5.81955700 H 4.33182300 2.01226600 -4.99087600 H 1.18575800 -6.77358100 -2.97798500 H 0.82913300 0.63850400 2.64189600 H 4.48586800 -1.60247700 2.82944600 H -2.42300100 -4.46428100 -2.97646500 H 4.46138100 -1.75655400 -2.91475500 H -2.66791600 -4.50435400 2.61413500 C 1.62693300 7.19515300 4.84984800 C -3.69664500 -1.35499300 -4.32604400 C -0.07106000 6.23281300 -3.65111600 C -1.99067300 -0.58368600 2.98314700 C -3.86591200 -1.28162300 4.33795800 C 1.85436600 6.79167500 -5.00202600 C -1.83587400 -0.52418500 -3.02740800 C -0.19197900 6.60157900 3.37360200 C 2.38077900 6.12734600 4.35672100 C -4.45521800 -0.23889600 -3.96033000 C 0.71349700 5.34688000 -2.90356200 C -2.66913300 0.60046900 2.65906500 C -4.54269000 -0.10146500 4.01672900 C 2.64089500 5.91370800 -4.25213200 C -2.59519000 0.59640500 -2.66077300 C 0.55913700 5.52761700 2.88186100 C 0.10571400 4.55189800 -1.79673400 C -2.03128400 1.58337600 1.73649100 C -2.00742100 1.61036900 -1.73869800 C -0.00965300 4.63307400 1.83184300 C 0.34146200 7.43171200 4.35735800 C -2.38829300 -1.49722300 -3.85857900 C 0.49986400 6.95105100 -4.70040100 C -2.59083200 -1.52172100 3.82110900 C 1.84965000 5.29363500 3.37464100 C -3.90799400 0.73550700 -3.12753800 C 2.07290500 5.19085800 -3.20519800 C -3.94774900 0.83897700 3.17740200 O -1.09700700 4.79566000 -1.48540700 O -0.87417800 1.28777300 1.31333200 O -0.79245200 1.45328400 -1.42145200 O -1.11994100 4.96730700 1.31889400 O 0.84334400 3.67877100 -1.25106900 O -2.67537800 2.62880300 1.42685200 O -2.75360200 2.54668300 -1.32221200 O 0.65803300 3.60264500 1.52812700 Cu -2.03982100 3.85286900 -0.01920000 Cu 0.10989700 2.40618400 0.05010700 H 2.04127400 7.84355000 5.61441500 H -4.12572300 -2.11198700 -4.97422200 H -1.12015000 6.34524300 -3.40433800 H -1.00570600 -0.77029000 2.56937800 H -4.33182300 -2.01226600 4.99087600 H 2.29643300 7.35103400 -5.81955700 H -0.82913300 -0.63850400 -2.64189600 H -1.18575800 6.77358100 2.97798500 H 2.42300100 4.46428100 2.97646500 H -4.48586800 1.60247700 -2.82944600 H 2.66791600 4.50435400 -2.61413500 H -4.46138100 1.75655400 2.91475500 H -5.47117100 -0.13011500 -4.32347900 H -5.53250000 0.08334100 4.41927500 H 3.38105500 5.94817700 4.73513900 H 3.69378500 5.79376700 -4.48209400 H -3.38105500 -5.94817700 -4.73513900 H -3.69378500 -5.79376700 4.48209400 H 5.47117100 0.13011500 4.32347900 H 5.53250000 -0.08334100 -4.41927500 H -1.79778800 -2.36534900 -4.12899900 H -2.06463000 -2.43859500 4.06236800 H -0.24217900 8.26193500 4.73898600 H -0.10993200 7.63220300 -5.28327500 H 0.24217900 -8.26193500 -4.73898600 H 0.10993200 -7.63220300 5.28327500 H 1.79778800 2.36534900 4.12899900 H 2.06463000 2.43859500 -4.06236800 N -4.12421600 5.14223400 0.11030000 N 2.38241700 1.34444400 0.07185000 N -2.38241700 -1.34444400 -0.07185000 N 4.12421600 -5.14223400 -0.11030000 O -4.92157100 4.94737200 0.91323400 O 3.32765600 1.99720000 0.08777100 O -3.32765600 -1.99720000 -0.08777100 O 4.92157100 -4.94737200 -0.91323400 128 Dm-H-4CO2 (Quintet); E(UwB97XD) = -4899.38534024 A.U. C -3.63531600 -1.43868400 4.47844500 C 1.80757100 6.75132700 -4.96223700 C -2.02689600 -0.50979500 -3.03947500 C -0.40765700 6.60175400 3.36858800 C 1.37837500 7.21926600 4.87530400 C -3.84234500 -1.23007700 -4.46288500 C -0.10706600 6.19938300 -3.59369900 C -1.79454600 -0.66090500 3.11844300 C -4.39657500 -0.33410300 4.08872200 C 2.58750400 5.83981200 -4.24647200 C -2.75940900 0.63341500 -2.68980900 C 0.36321700 5.53325500 2.89559600 C 2.15082400 6.15550600 4.40240400 C -4.57500600 -0.09259300 -4.11271600 C 0.67095700 5.27987300 -2.87997600 C -2.55693200 0.45125600 2.72844800 C -2.17173600 1.61140700 -1.73188700 C -0.17737600 4.62886100 1.83977400 C 0.06129600 4.47525000 -1.78234500 C -1.97526600 1.43949700 1.77445800 C -2.33526200 -1.60113900 3.99317400 C 0.46145100 6.93079000 -4.63486600 C -2.57000600 -1.43859100 -3.92473400 C 0.10039800 7.44177000 4.35750100 C -3.86009300 0.61071100 3.21500400 C 2.02213200 5.10347700 -3.20747400 C -4.03655000 0.83833900 -3.22598200 C 1.64589400 5.31309000 3.41411700 O -0.97107800 1.42627000 -1.38873100 O -1.31254100 4.92140400 1.35179000 O -1.12921700 4.73422700 -1.44650900 O -0.80119300 1.19743300 1.36498300 O -2.90548000 2.56370400 -1.31672600 O 0.52938300 3.63632300 1.50539600 O 0.78667000 3.57118800 -1.26459700 O -2.67226900 2.43785900 1.42728500 Cu 0.03040500 2.35190400 0.05867100 Cu -2.13833900 3.79904900 0.00290000 H -4.05478200 -2.17478600 5.15595500 H 2.24812800 7.32156200 -5.77304100 H -1.04894800 -0.67213300 -2.60077100 H -1.39602900 6.76187100 2.95478500 H 1.77249000 7.87514100 5.64417800 H -4.26294600 -1.95223300 -5.15485000 H -1.14941000 6.32723000 -3.32661200 H -0.79589900 -0.79287800 2.71681300 H -4.44315800 1.46738800 2.89932000 H 2.61620700 4.39100400 -2.64763700 H -4.59399200 1.72438300 -2.94529100 H 2.23328200 4.48626100 3.03139400 C -1.80757100 -6.75132700 4.96223700 C 3.63531600 1.43868400 -4.47844500 C 0.40765700 -6.60175400 -3.36858800 C 2.02689600 0.50979500 3.03947500 C 3.84234500 1.23007700 4.46288500 C -1.37837500 -7.21926600 -4.87530400 C 1.79454600 0.66090500 -3.11844300 C 0.10706600 -6.19938300 3.59369900 C -2.58750400 -5.83981200 4.24647200 C 4.39657500 0.33410300 -4.08872200 C -0.36321700 -5.53325500 -2.89559600 C 2.75940900 -0.63341500 2.68980900 C 4.57500600 0.09259300 4.11271600 C -2.15082400 -6.15550600 -4.40240400 C 2.55693200 -0.45125600 -2.72844800 C -0.67095700 -5.27987300 2.87997600 C 0.17737600 -4.62886100 -1.83977400 C 2.17173600 -1.61140700 1.73188700 C 1.97526600 -1.43949700 -1.77445800 C -0.06129600 -4.47525000 1.78234500 C -0.46145100 -6.93079000 4.63486600 C 2.33526200 1.60113900 -3.99317400 C -0.10039800 -7.44177000 -4.35750100 C 2.57000600 1.43859100 3.92473400 C -2.02213200 -5.10347700 3.20747400 C 3.86009300 -0.61071100 -3.21500400 C -1.64589400 -5.31309000 -3.41411700 C 4.03655000 -0.83833900 3.22598200 O 1.31254100 -4.92140400 -1.35179000 O 0.97107800 -1.42627000 1.38873100 O 0.80119300 -1.19743300 -1.36498300 O 1.12921700 -4.73422700 1.44650900 O -0.52938300 -3.63632300 -1.50539600 O 2.90548000 -2.56370400 1.31672600 O 2.67226900 -2.43785900 -1.42728500 O -0.78667000 -3.57118800 1.26459700 Cu 2.13833900 -3.79904900 -0.00290000 Cu -0.03040500 -2.35190400 -0.05867100 H -2.24812800 -7.32156200 5.77304100 H 4.05478200 2.17478600 -5.15595500 H 1.39602900 -6.76187100 -2.95478500 H 1.04894800 0.67213300 2.60077100 H 4.26294600 1.95223300 5.15485000 H -1.77249000 -7.87514100 -5.64417800 H 0.79589900 0.79287800 -2.71681300 H 1.14941000 -6.32723000 3.32661200 H -2.61620700 -4.39100400 2.64763700 H 4.44315800 -1.46738800 -2.89932000 H -2.23328200 -4.48626100 -3.03139400 H 4.59399200 -1.72438300 2.94529100 H 5.40688900 0.21080400 -4.46228600 H 5.56224000 -0.06782400 4.53146200 H -3.63416300 -5.70417100 4.49532100 H -3.14451100 -5.98606600 -4.80195600 H 3.63416300 5.70417100 -4.49532100 H 3.14451100 5.98606600 4.80195600 H -5.40688900 -0.21080400 4.46228600 H -5.56224000 0.06782400 -4.53146200 H 1.74631400 2.46311500 -4.28527600 H 1.99918300 2.32188600 4.18931300 H 0.14326000 -7.63835500 5.19084200 H 0.49786800 -8.26847300 -4.72379900 H -0.14326000 7.63835500 -5.19084200 H -0.49786800 8.26847300 4.72379900 H -1.74631400 -2.46311500 4.28527600 H -1.99918300 -2.32188600 -4.18931300 C 5.13328300 -3.40587400 -0.42355900 C 3.09922800 2.01906100 -0.51956900 C -3.09922800 -2.01906100 0.51956900 C -5.13328300 3.40587400 0.42355900 O 4.50198200 -4.38486000 -0.30214000 O 5.79913800 -2.46368500 -0.54566300 O -2.23812900 -1.41863100 0.00195900 O -3.97607600 -2.59855600 1.01004300 O 2.23812900 1.41863100 -0.00195900 O 3.97607600 2.59855600 -1.01004300 O -4.50198200 4.38486000 0.30214000 O -5.79913800 2.46368500 0.54566300 70 Mm-Me (Triplet); E(UwB97XD) = -2229.79579451 A.U. C 0.70005900 3.52049800 3.31351000 C -0.70005900 -3.52049800 -3.31351000 C -0.69368000 4.75749400 -4.83237000 C 0.69368000 -4.75749400 4.83237000 C -0.70005900 -3.52049800 3.31351000 C 0.70005900 3.52049800 -3.31351000 C 0.69368000 -4.75749400 -4.83237000 C -0.69368000 4.75749400 4.83237000 C -0.42206300 2.81738200 2.85711600 C 0.42206300 -2.81738200 -2.85711600 C -1.81480600 4.06040100 -4.38332000 C 1.81480600 -4.06040100 4.38332000 C 0.42206300 -2.81738200 2.85711600 C -0.42206300 2.81738200 -2.85711600 C 1.81480600 -4.06040100 -4.38332000 C -1.81480600 4.06040100 4.38332000 O 0.90828000 1.54215800 1.38208600 O -0.90828000 -1.54215800 -1.38208600 O -0.90828000 -1.54215800 1.38208600 O 0.90828000 1.54215800 -1.38208600 C -0.26539000 1.77876400 1.80031700 C 0.26539000 -1.77876400 -1.80031700 C 0.26539000 -1.77876400 1.80031700 C -0.26539000 1.77876400 -1.80031700 O -1.31491200 1.19861200 1.38804300 O 1.31491200 -1.19861200 -1.38804300 O 1.31491200 -1.19861200 1.38804300 O -1.31491200 1.19861200 -1.38804300 C 0.57923300 4.49821800 4.30288100 C -0.57923300 -4.49821800 -4.30288100 C 0.57923300 4.49821800 -4.30288100 C -0.57923300 -4.49821800 4.30288100 Cu 1.23820400 0.18953000 0.00000000 Cu -1.23820400 -0.18953000 0.00000000 C -1.68496500 3.08848800 3.39289500 C 1.68496500 -3.08848800 -3.39289500 C -1.68496500 3.08848800 -3.39289500 C 1.68496500 -3.08848800 3.39289500 H 1.66916500 3.29369800 2.88293400 H -1.66916500 -3.29369800 -2.88293400 H -0.80372700 5.51460400 -5.60359000 H 0.80372700 -5.51460400 5.60359000 H -1.66916500 -3.29369800 2.88293400 H 1.66916500 3.29369800 -2.88293400 H 0.80372700 -5.51460400 -5.60359000 H -0.80372700 5.51460400 5.60359000 H -2.54552600 2.53942300 3.03078000 H 2.54552600 -2.53942300 -3.03078000 H -2.54552600 2.53942300 -3.03078000 H 2.54552600 -2.53942300 3.03078000 H -2.79001800 4.27467800 -4.80610100 H -2.79001800 4.27467800 4.80610100 H 2.79001800 -4.27467800 4.80610100 H 2.79001800 -4.27467800 -4.80610100 C 1.78479400 5.26193800 -4.79701600 H 1.94626900 5.09508800 -5.86798600 H 1.65737100 6.33988300 -4.64744500 H 2.69187600 4.95456300 -4.26954300 C 1.78479400 5.26193800 4.79701600 H 1.65737100 6.33988300 4.64744500 H 1.94626900 5.09508800 5.86798600 H 2.69187600 4.95456300 4.26954300 C -1.78479400 -5.26193800 -4.79701600 H -1.94626900 -5.09508800 -5.86798600 H -1.65737100 -6.33988300 -4.64744500 H -2.69187600 -4.95456300 -4.26954300 C -1.78479400 -5.26193800 4.79701600 H -1.65737100 -6.33988300 4.64744500 H -1.94626900 -5.09508800 5.86798600 H -2.69187600 -4.95456300 4.26954300 74 Mm-Me-2CO (Triplet); E(UwB97XD) = -2456.36797882 A.U. C -0.59330100 3.55947100 -3.31300200 C 0.59330100 -3.55947100 3.31300200 C 0.83534300 4.75726700 4.83110000 C -0.83534300 -4.75726700 -4.83110000 C 0.59330100 -3.55947100 -3.31300200 C -0.59330100 3.55947100 3.31300200 C -0.83534300 -4.75726700 4.83110000 C 0.83534300 4.75726700 -4.83110000 C 0.50545600 2.81737900 -2.86260100 C -0.50545600 -2.81737900 2.86260100 C 1.93381800 4.02114600 4.38868900 C -1.93381800 -4.02114600 -4.38868900 C -0.50545600 -2.81737900 -2.86260100 C 0.50545600 2.81737900 2.86260100 C -1.93381800 -4.02114600 4.38868900 C 1.93381800 4.02114600 -4.38868900 O -0.86043000 1.57706600 -1.39095400 O 0.86043000 -1.57706600 1.39095400 O 0.86043000 -1.57706600 -1.39095400 O -0.86043000 1.57706600 1.39095400 C 0.31829600 1.77890300 -1.80686700 C -0.31829600 -1.77890300 1.80686700 C -0.31829600 -1.77890300 -1.80686700 C 0.31829600 1.77890300 1.80686700 O 1.35002900 1.16972700 -1.39789000 O -1.35002900 -1.16972700 1.39789000 O -1.35002900 -1.16972700 -1.39789000 O 1.35002900 1.16972700 1.39789000 C -0.44356200 4.53733300 -4.29841900 C 0.44356200 -4.53733300 4.29841900 C -0.44356200 4.53733300 4.29841900 C 0.44356200 -4.53733300 -4.29841900 Cu -1.27095900 0.23127200 0.00000000 Cu 1.27095900 -0.23127200 0.00000000 C 1.77424800 3.04972900 -3.40198300 C -1.77424800 -3.04972900 3.40198300 C 1.77424800 3.04972900 3.40198300 C -1.77424800 -3.04972900 -3.40198300 H -1.56787400 3.36260200 -2.88005800 H 1.56787400 -3.36260200 2.88005800 H 0.96798500 5.51387100 5.59933300 H -0.96798500 -5.51387100 -5.59933300 H 1.56787400 -3.36260200 -2.88005800 H -1.56787400 3.36260200 2.88005800 H -0.96798500 -5.51387100 5.59933300 H 0.96798500 5.51387100 -5.59933300 H 2.61656900 2.47006500 -3.04456900 H -2.61656900 -2.47006500 3.04456900 H 2.61656900 2.47006500 3.04456900 H -2.61656900 -2.47006500 -3.04456900 H 2.91441200 4.20483600 4.81365400 H 2.91441200 4.20483600 -4.81365400 H -2.91441200 -4.20483600 -4.81365400 H -2.91441200 -4.20483600 4.81365400 C -1.62508600 5.34245200 4.78514600 H -1.79511900 5.18622900 5.85643600 H -1.46267700 6.41506000 4.63080000 H -2.54018800 5.06205500 4.25630400 C -1.62508600 5.34245200 -4.78514600 H -1.46267700 6.41506000 -4.63080000 H -1.79511900 5.18622900 -5.85643600 H -2.54018800 5.06205500 -4.25630400 C 1.62508600 -5.34245200 4.78514600 H 1.79511900 -5.18622900 5.85643600 H 1.46267700 -6.41506000 4.63080000 H 2.54018800 -5.06205500 4.25630400 C 1.62508600 -5.34245200 -4.78514600 H 1.46267700 -6.41506000 -4.63080000 H 1.79511900 -5.18622900 -5.85643600 H 2.54018800 -5.06205500 -4.25630400 O -4.76028800 0.82985400 0.00000000 C -3.64558000 0.64146100 0.00000000 O 4.76028800 -0.82985400 0.00000000 C 3.64558000 -0.64146100 0.00000000 74 Mm-Me-2N2 (Triplet); E(UwB97XD) = -2448.78188502 A.U. C 0.00000000 4.74351700 1.21203900 C 0.00000000 -4.74351700 -1.21203900 C 6.83407000 0.00000000 0.00000000 C -6.83407000 0.00000000 0.00000000 C -4.74351700 0.00000000 -1.21203900 C 4.74351700 0.00000000 1.21203900 C 0.00000000 -6.83407000 0.00000000 C 0.00000000 6.83407000 0.00000000 C 0.00000000 4.04244700 0.00000000 C 0.00000000 -4.04244700 0.00000000 C 6.13679000 0.00000000 -1.21027200 C -6.13679000 0.00000000 1.21027200 C -4.04244700 0.00000000 0.00000000 C 4.04244700 0.00000000 0.00000000 C 0.00000000 -6.13679000 1.21027200 C 0.00000000 6.13679000 -1.21027200 O 0.00000000 1.96767000 1.12445900 O 0.00000000 -1.96767000 -1.12445900 O -1.96767000 0.00000000 -1.12445900 O 1.96767000 0.00000000 1.12445900 C 0.00000000 2.55080800 0.00000000 C 0.00000000 -2.55080800 0.00000000 C -2.55080800 0.00000000 0.00000000 C 2.55080800 0.00000000 0.00000000 O 0.00000000 1.96767000 -1.12445900 O 0.00000000 -1.96767000 1.12445900 O -1.96767000 0.00000000 1.12445900 O 1.96767000 0.00000000 -1.12445900 C 0.00000000 6.13679000 1.21027200 C 0.00000000 -6.13679000 -1.21027200 C 6.13679000 0.00000000 1.21027200 C -6.13679000 0.00000000 -1.21027200 Cu 0.00000000 0.00000000 1.27347500 Cu 0.00000000 0.00000000 -1.27347500 C 0.00000000 4.74351700 -1.21203900 C 0.00000000 -4.74351700 1.21203900 C 4.74351700 0.00000000 -1.21203900 C -4.74351700 0.00000000 1.21203900 H 0.00000000 4.18759000 2.14202200 H 0.00000000 -4.18759000 -2.14202200 H 7.91891400 0.00000000 0.00000000 H -7.91891400 0.00000000 0.00000000 H -4.18759000 0.00000000 -2.14202200 H 4.18759000 0.00000000 2.14202200 H 0.00000000 -7.91891400 0.00000000 H 0.00000000 7.91891400 0.00000000 H 0.00000000 4.18759000 -2.14202200 H 0.00000000 -4.18759000 2.14202200 H 4.18759000 0.00000000 -2.14202200 H -4.18759000 0.00000000 2.14202200 H 0.00000000 -6.67795800 -2.14984600 H -6.67795800 0.00000000 -2.14984600 H 6.67795800 0.00000000 2.14984600 H 0.00000000 6.67795800 2.14984600 H 6.67795800 0.00000000 -2.14984600 H 0.00000000 6.67795800 -2.14984600 H -6.67795800 0.00000000 2.14984600 H 0.00000000 -6.67795800 2.14984600 N 0.00000000 0.00000000 -3.74146300 N 0.00000000 0.00000000 -4.84099800 N 0.00000000 0.00000000 3.74146300 N 0.00000000 0.00000000 4.84099800 74 Mm-Me-2NO (Quintet); E(UwB97XD) = -2489.50418327 A.U. C -3.35210800 -3.35837000 -1.16916400 C 3.35210800 3.35837000 1.16916400 C 4.82310700 -4.83090900 0.05711300 C -4.82310700 4.83090900 -0.05711300 C -3.36272800 3.35861400 1.15903800 C 3.36272800 -3.35861400 -1.15903800 C 4.82824800 4.82208900 -0.03828400 C -4.82824800 -4.82208900 0.03828400 C -2.85969000 -2.85558200 0.04162700 C 2.85969000 2.85558200 -0.04162700 C 4.32405500 -4.34049200 1.26329300 C -4.32405500 4.34049200 -1.26329300 C -2.85698400 2.86124600 -0.04843500 C 2.85698400 -2.86124600 0.04843500 C 4.34235600 4.32595600 -1.24752700 C -4.34235600 -4.32595600 1.24752700 O -1.38864700 -1.40297300 -1.09622100 O 1.38864700 1.40297300 1.09622100 O -1.39203700 1.40731800 1.09728600 O 1.39203700 -1.40731800 -1.09728600 C -1.80463700 -1.80184700 0.03234700 C 1.80463700 1.80184700 -0.03234700 C -1.80330300 1.80582300 -0.03309900 C 1.80330300 -1.80582300 0.03309900 O -1.39381800 -1.37499500 1.15187100 O 1.39381800 1.37499500 -1.15187100 O -1.38881900 1.37727500 -1.15111500 O 1.38881900 -1.37727500 1.15111500 C -4.33980000 -4.34501100 -1.18717800 C 4.33980000 4.34501100 1.18717800 C 4.34926000 -4.34655500 -1.17116200 C -4.34926000 4.34655500 1.17116200 Cu 0.00422400 -0.01558500 -1.26913300 Cu -0.00422400 0.01558500 1.26913300 C -3.35645700 -3.34085300 1.25525300 C 3.35645700 3.34085300 -1.25525300 C 3.33955800 -3.35403000 1.26478200 C -3.33955800 3.35403000 -1.26478200 H -2.95143700 -2.96635800 -2.09765600 H 2.95143700 2.96635800 2.09765600 H 5.59045700 -5.59971900 0.06471100 H -5.59045700 5.59971900 -0.06471100 H -2.97387700 2.96118100 2.09009900 H 2.97387700 -2.96118100 -2.09009900 H 5.59678800 5.58977200 -0.04124100 H -5.59678800 -5.58977200 0.04124100 H -2.96732600 -2.94377400 2.18489100 H 2.96732600 2.94377400 -2.18489100 H 2.94026900 -2.96209700 2.19221000 H -2.94026900 2.96209700 -2.19221000 H 4.70324500 -4.72829100 2.20230400 H -4.73305800 -4.70805100 2.18415700 H -4.70324500 4.72829100 -2.20230400 H 4.73305800 4.70805100 -2.18415700 C 4.89793300 -4.88573500 -2.47075100 H 5.97776400 -4.71485900 -2.54545700 H 4.72935400 -5.96532500 -2.55368700 H 4.42270400 -4.40544900 -3.33050900 C -4.87448700 -4.89035600 -2.49004600 H -4.70326700 -5.96999500 -2.56704400 H -5.95381200 -4.72170200 -2.57628300 H -4.39135500 -4.41263700 -3.34684800 C 4.87448700 4.89035600 2.49004600 H 5.95381200 4.72170200 2.57628300 H 4.70326700 5.96999500 2.56704400 H 4.39135500 4.41263700 3.34684800 C -4.89793300 4.88573500 2.47075100 H -4.72935400 5.96532500 2.55368700 H -5.97776400 4.71485900 2.54545700 H -4.42270400 4.40544900 3.33050900 N 0.13855800 0.20294000 3.73446100 N -0.13855800 -0.20294000 -3.73446100 O 0.86299900 0.92723700 4.25365600 O -0.86299900 -0.92723700 -4.25365600 76 Mm-Me-2CO2 (Triplet); E(UwB97XD) = -2606.86041296 A.U. C -3.36082500 -3.35256800 -1.25107400 C 3.36082500 3.35256800 1.25107400 C 4.81559700 -4.83101500 0.06444800 C -4.81559700 4.83101500 -0.06444800 C -3.38059100 3.33464500 1.15263200 C 3.38059100 -3.33464500 -1.15263200 C 4.84179800 4.82167700 0.05615200 C -4.84179800 -4.82167700 -0.05615200 C -2.86983400 -2.85754400 -0.03672100 C 2.86983400 2.85754400 0.03672100 C 4.29242900 -4.36364100 1.26963400 C -4.29242900 4.36364100 -1.26963400 C -2.85088100 2.86043400 -0.05390000 C 2.85088100 -2.86043400 0.05390000 C 4.35753400 4.33344600 -1.15717100 C -4.35753400 -4.33344600 1.15717100 O -1.38188900 -1.39310100 -1.15139600 O 1.38188900 1.39310100 1.15139600 O -1.39779300 1.39664100 1.09352100 O 1.39779300 -1.39664100 -1.09352100 C -1.81362400 -1.80584800 -0.03100300 C 1.81362400 1.80584800 0.03100300 C -1.79811500 1.80454900 -0.03746900 C 1.79811500 -1.80454900 0.03746900 O -1.41196400 -1.38901500 1.09415600 O 1.41196400 1.38901500 -1.09415600 O -1.37334700 1.38499000 -1.15519900 O 1.37334700 -1.38499000 1.15519900 C -4.35005500 -4.33762600 -1.27722400 C 4.35005500 4.33762600 1.27722400 C 4.36687200 -4.32290000 -1.16366900 C -4.36687200 4.32290000 1.16366900 Cu 0.02598900 0.00390200 -1.26876200 Cu -0.02598900 -0.00390200 1.26876200 C -3.37047100 -3.34992600 1.17309000 C 3.37047100 3.34992600 -1.17309000 C 3.30836800 -3.37675300 1.27023700 C -3.30836800 3.37675300 -1.27023700 H -2.96296900 -2.96004700 -2.17955700 H 2.96296900 2.96004700 2.17955700 H 5.58229200 -5.60047300 0.07277600 H -5.58229200 5.60047300 -0.07277600 H -3.01098000 2.91845300 2.08340200 H 3.01098000 -2.91845300 -2.08340200 H 5.61141400 5.58825200 0.05941700 H -5.61141400 -5.58825200 -0.05941700 H -2.98300200 -2.95917500 2.10605600 H 2.98300200 2.95917500 -2.10605600 H 2.88944200 -3.00304300 2.19659800 H -2.88944200 3.00304300 -2.19659800 H 4.65214700 -4.77005800 2.20841600 H -4.75058600 -4.72054700 2.09072600 H -4.65214700 4.77005800 -2.20841600 H 4.75058600 4.72054700 -2.09072600 C 4.94124700 -4.83782600 -2.46199000 H 6.02158700 -4.66173800 -2.51408500 H 4.77853300 -5.91646200 -2.56613600 H 4.47981200 -4.34472900 -3.32199000 C -4.88060900 -4.87193800 -2.58630900 H -4.70837300 -5.95076100 -2.67216100 H -5.95982600 -4.70342000 -2.67404700 H -4.39493200 -4.38582200 -3.43691800 C 4.88060900 4.87193800 2.58630900 H 5.95982600 4.70342000 2.67404700 H 4.70837300 5.95076100 2.67216100 H 4.39493200 4.38582200 3.43691800 C -4.94124700 4.83782600 2.46199000 H -4.77853300 5.91646200 2.56613600 H -6.02158700 4.66173800 2.51408500 H -4.47981200 4.34472900 3.32199000 O 0.33111800 0.37586500 3.63980800 O -0.33111800 -0.37586500 -3.63980800 C 1.16142200 1.14226100 3.94266800 C -1.16142200 -1.14226100 -3.94266800 O 1.97418100 1.89295800 4.29313700 O -1.97418100 -1.89295800 -4.29313700 140 Dm-Me (Quintet); E(UwB97XD) = -4459.63350478 A.U. C 3.42338000 0.93754400 4.92624700 C -1.54101000 -7.35534300 -4.67194800 C 1.79558300 0.39888100 -3.24131300 C 0.32614100 -6.59750700 3.36061700 C -1.54101000 -7.35534300 4.67194800 C 3.42338000 0.93754400 -4.92624700 C 0.32614100 -6.59750700 -3.36061700 C 1.79558300 0.39888100 3.24131300 C 4.18934200 -0.16783900 4.54770000 C -2.35145400 -6.37404300 -4.09597800 C 2.54770800 -0.72275700 -2.87255700 C -0.47819100 -5.61096000 2.78325300 C -2.35145400 -6.37404300 4.09597800 C 4.18934200 -0.16783900 -4.54770000 C -0.47819100 -5.61096000 -2.78325300 C 2.54770800 -0.72275700 2.87255700 C 2.03778700 -1.62297300 -1.80278700 C 0.09797100 -4.67671400 1.77510000 C 0.09797100 -4.67671400 -1.77510000 C 2.03778700 -1.62297300 1.80278700 C 2.21526800 1.23336800 4.28143700 C -0.19357100 -7.48118900 -4.31280900 C 2.21526800 1.23336800 -4.28143700 C -0.19357100 -7.48118900 4.31280900 C 3.75464200 -1.00523300 3.52325300 C -1.82504800 -5.49754200 -3.15215700 C 3.75464200 -1.00523300 -3.52325300 C -1.82504800 -5.49754200 3.15215700 O 0.86333300 -1.39708400 -1.37852800 O 1.28399000 -4.89349500 1.38367900 O 1.28399000 -4.89349500 -1.38367900 O 0.86333300 -1.39708400 1.37852800 O 2.78982900 -2.55782400 -1.39230000 O -0.63965300 -3.72486200 1.37766600 O -0.63965300 -3.72486200 -1.37766600 O 2.78982900 -2.55782400 1.39230000 Cu -0.00751100 -2.47630300 0.00000000 Cu 2.15040300 -3.79250700 0.00000000 H 3.76739200 1.57991300 5.73180400 H -1.95960900 -8.03319300 -5.40993300 H 0.87842800 0.62567000 -2.70843100 H 1.36597000 -6.66839800 3.05953900 H -1.95960900 -8.03319300 5.40993300 H 3.76739200 1.57991300 -5.73180400 H 1.36597000 -6.66839800 -3.05953900 H 0.87842800 0.62567000 2.70843100 H 4.33234600 -1.87142200 3.22337100 H -2.43620700 -4.72497800 -2.70110700 H 4.33234600 -1.87142200 -3.22337100 H -2.43620700 -4.72497800 2.70110700 C 1.54101000 7.35534300 4.67194800 C -3.42338000 -0.93754400 -4.92624700 C -0.32614100 6.59750700 -3.36061700 C -1.79558300 -0.39888100 3.24131300 C -3.42338000 -0.93754400 4.92624700 C 1.54101000 7.35534300 -4.67194800 C -1.79558300 -0.39888100 -3.24131300 C -0.32614100 6.59750700 3.36061700 C 2.35145400 6.37404300 4.09597800 C -4.18934200 0.16783900 -4.54770000 C 0.47819100 5.61096000 -2.78325300 C -2.54770800 0.72275700 2.87255700 C -4.18934200 0.16783900 4.54770000 C 2.35145400 6.37404300 -4.09597800 C -2.54770800 0.72275700 -2.87255700 C 0.47819100 5.61096000 2.78325300 C -0.09797100 4.67671400 -1.77510000 C -2.03778700 1.62297300 1.80278700 C -2.03778700 1.62297300 -1.80278700 C -0.09797100 4.67671400 1.77510000 C 0.19357100 7.48118900 4.31280900 C -2.21526800 -1.23336800 -4.28143700 C 0.19357100 7.48118900 -4.31280900 C -2.21526800 -1.23336800 4.28143700 C 1.82504800 5.49754200 3.15215700 C -3.75464200 1.00523300 -3.52325300 C 1.82504800 5.49754200 -3.15215700 C -3.75464200 1.00523300 3.52325300 O -1.28399000 4.89349500 -1.38367900 O -0.86333300 1.39708400 1.37852800 O -0.86333300 1.39708400 -1.37852800 O -1.28399000 4.89349500 1.38367900 O 0.63965300 3.72486200 -1.37766600 O -2.78982900 2.55782400 1.39230000 O -2.78982900 2.55782400 -1.39230000 O 0.63965300 3.72486200 1.37766600 Cu -2.15040300 3.79250700 0.00000000 Cu 0.00751100 2.47630300 0.00000000 H 1.95960900 8.03319300 5.40993300 H -3.76739200 -1.57991300 -5.73180400 H -1.36597000 6.66839800 -3.05953900 H -0.87842800 -0.62567000 2.70843100 H -3.76739200 -1.57991300 5.73180400 H 1.95960900 8.03319300 -5.40993300 H -0.87842800 -0.62567000 -2.70843100 H -1.36597000 6.66839800 3.05953900 H 2.43620700 4.72497800 2.70110700 H -4.33234600 1.87142200 -3.22337100 H 2.43620700 4.72497800 -2.70110700 H -4.33234600 1.87142200 3.22337100 H -5.12446900 0.37605900 -5.05592500 H -5.12446900 0.37605900 5.05592500 H 3.39338700 6.29457100 4.38567000 H 3.39338700 6.29457100 -4.38567000 H -3.39338700 -6.29457100 -4.38567000 H -3.39338700 -6.29457100 4.38567000 H 5.12446900 -0.37605900 5.05592500 H 5.12446900 -0.37605900 -5.05592500 C -1.35374600 -2.39615000 -4.70822500 H -0.61390800 -2.07619900 -5.45220200 H -0.80861700 -2.80670900 -3.85448500 H -1.94652500 -3.20228300 -5.15051300 C -1.35374600 -2.39615000 4.70822500 H -0.80861700 -2.80670900 3.85448500 H -0.61390800 -2.07619900 5.45220200 H -1.94652500 -3.20228300 5.15051300 C -0.68459600 8.54830700 4.92162100 H -0.94206000 9.31418300 4.18100300 H -1.62257000 8.12283600 5.29361500 H -0.18529900 9.04633300 5.75769200 C -0.68459600 8.54830700 -4.92162100 H -1.62257000 8.12283600 -5.29361500 H -0.94206000 9.31418300 -4.18100300 H -0.18529900 9.04633300 -5.75769200 C 0.68459600 -8.54830700 -4.92162100 H 1.62257000 -8.12283600 -5.29361500 H 0.94206000 -9.31418300 -4.18100300 H 0.18529900 -9.04633300 -5.75769200 C 0.68459600 -8.54830700 4.92162100 H 0.94206000 -9.31418300 4.18100300 H 1.62257000 -8.12283600 5.29361500 H 0.18529900 -9.04633300 5.75769200 C 1.35374600 2.39615000 4.70822500 H 0.80861700 2.80670900 3.85448500 H 0.61390800 2.07619900 5.45220200 H 1.94652500 3.20228300 5.15051300 C 1.35374600 2.39615000 -4.70822500 H 0.61390800 2.07619900 -5.45220200 H 0.80861700 2.80670900 -3.85448500 H 1.94652500 3.20228300 -5.15051300 148 Dm-Me-4CO (Quintet); E(UwB97XD) = -4912.79163864 A.U. C -3.42772600 0.74223300 -4.99306800 C 2.00419900 -7.20306700 4.68201900 C -1.79337200 0.29869500 3.28822400 C 0.08632400 -6.56839700 -3.37842100 C 2.00419900 -7.20306700 -4.68201900 C -3.42772600 0.74223300 4.99306800 C 0.08632400 -6.56839700 3.37842100 C -1.79337200 0.29869500 -3.28822400 C -4.13500400 -0.40301700 -4.61932400 C 2.74837300 -6.17575000 4.09655900 C -2.48637100 -0.86157100 2.92226700 C 0.82312200 -5.53599900 -2.79212600 C 2.74837300 -6.17575000 -4.09655900 C -4.13500400 -0.40301700 4.61932400 C 0.82312200 -5.53599900 2.79212600 C -2.48637100 -0.86157100 -2.92226700 C -1.94243800 -1.71688100 1.82899900 C 0.18447200 -4.64059000 -1.78274700 C 0.18447200 -4.64059000 1.78274700 C -1.94243800 -1.71688100 -1.82899900 C -2.24549000 1.10646900 -4.33522500 C 0.66505600 -7.41313300 4.33240000 C -2.24549000 1.10646900 4.33522500 C 0.66505600 -7.41313300 -4.33240000 C -3.66722500 -1.21202300 -3.58587100 C 2.16219400 -5.33791700 3.15311400 C -3.66722500 -1.21202300 3.58587100 C 2.16219400 -5.33791700 -3.15311400 O -0.79845100 -1.40082300 1.38472900 O -0.98309300 -4.93528700 -1.39251300 O -0.98309300 -4.93528700 1.39251300 O -0.79845100 -1.40082300 -1.38472900 O -2.63915600 -2.68924500 1.41602800 O 0.85715000 -3.64317100 -1.38891800 O 0.85715000 -3.64317100 1.38891800 O -2.63915600 -2.68924500 -1.41602800 Cu 0.18257000 -2.39662000 0.00000000 Cu -1.94624700 -3.90115400 0.00000000 H -3.79767400 1.36206300 -5.80479700 H 2.46915800 -7.85096900 5.41918900 H -0.89666900 0.57872100 2.74536200 H -0.94847100 -6.70521300 -3.08237400 H 2.46915800 -7.85096900 -5.41918900 H -3.79767400 1.36206300 5.80479700 H -0.94847100 -6.70521300 3.08237400 H -0.89666900 0.57872100 -2.74536200 H -4.20029700 -2.10707700 -3.28790200 H 2.72050300 -4.53011500 2.69553300 H -4.20029700 -2.10707700 3.28790200 H 2.72050300 -4.53011500 -2.69553300 C -2.00419900 7.20306700 -4.68201900 C 3.42772600 -0.74223300 4.99306800 C -0.08632400 6.56839700 3.37842100 C 1.79337200 -0.29869500 -3.28822400 C 3.42772600 -0.74223300 -4.99306800 C -2.00419900 7.20306700 4.68201900 C 1.79337200 -0.29869500 3.28822400 C -0.08632400 6.56839700 -3.37842100 C -2.74837300 6.17575000 -4.09655900 C 4.13500400 0.40301700 4.61932400 C -0.82312200 5.53599900 2.79212600 C 2.48637100 0.86157100 -2.92226700 C 4.13500400 0.40301700 -4.61932400 C -2.74837300 6.17575000 4.09655900 C 2.48637100 0.86157100 2.92226700 C -0.82312200 5.53599900 -2.79212600 C -0.18447200 4.64059000 1.78274700 C 1.94243800 1.71688100 -1.82899900 C 1.94243800 1.71688100 1.82899900 C -0.18447200 4.64059000 -1.78274700 C -0.66505600 7.41313300 -4.33240000 C 2.24549000 -1.10646900 4.33522500 C -0.66505600 7.41313300 4.33240000 C 2.24549000 -1.10646900 -4.33522500 C -2.16219400 5.33791700 -3.15311400 C 3.66722500 1.21202300 3.58587100 C -2.16219400 5.33791700 3.15311400 C 3.66722500 1.21202300 -3.58587100 O 0.98309300 4.93528700 1.39251300 O 0.79845100 1.40082300 -1.38472900 O 0.79845100 1.40082300 1.38472900 O 0.98309300 4.93528700 -1.39251300 O -0.85715000 3.64317100 1.38891800 O 2.63915600 2.68924500 -1.41602800 O 2.63915600 2.68924500 1.41602800 O -0.85715000 3.64317100 -1.38891800 Cu 1.94624700 3.90115400 0.00000000 Cu -0.18257000 2.39662000 0.00000000 H -2.46915800 7.85096900 -5.41918900 H 3.79767400 -1.36206300 5.80479700 H 0.94847100 6.70521300 3.08237400 H 0.89666900 -0.57872100 -2.74536200 H 3.79767400 -1.36206300 -5.80479700 H -2.46915800 7.85096900 5.41918900 H 0.89666900 -0.57872100 2.74536200 H 0.94847100 6.70521300 -3.08237400 H -2.72050300 4.53011500 -2.69553300 H 4.20029700 2.10707700 3.28790200 H -2.72050300 4.53011500 2.69553300 H 4.20029700 2.10707700 -3.28790200 H 5.05099300 0.66443400 5.13794500 H 5.05099300 0.66443400 -5.13794500 H -3.78565900 6.03153000 -4.37808800 H -3.78565900 6.03153000 4.37808800 H 3.78565900 -6.03153000 4.37808800 H 3.78565900 -6.03153000 -4.37808800 H -5.05099300 -0.66443400 -5.13794500 H -5.05099300 -0.66443400 5.13794500 C 1.44392300 -2.31391600 4.75461300 H 0.70035600 -2.03911800 5.51273600 H 0.90716400 -2.73593400 3.90107100 H 2.07887800 -3.09881800 5.17611000 C 1.44392300 -2.31391600 -4.75461300 H 0.90716400 -2.73593400 -3.90107100 H 0.70035600 -2.03911800 -5.51273600 H 2.07887800 -3.09881800 -5.17611000 C 0.14501000 8.52282000 -4.95961700 H 0.47811400 9.24277900 -4.20366700 H 1.03976500 8.12722600 -5.45271900 H -0.43807800 9.06787700 -5.70732300 C 0.14501000 8.52282000 4.95961700 H 1.03976500 8.12722600 5.45271900 H 0.47811400 9.24277900 4.20366700 H -0.43807800 9.06787700 5.70732300 C -0.14501000 -8.52282000 4.95961700 H -1.03976500 -8.12722600 5.45271900 H -0.47811400 -9.24277900 4.20366700 H 0.43807800 -9.06787700 5.70732300 C -0.14501000 -8.52282000 -4.95961700 H -0.47811400 -9.24277900 -4.20366700 H -1.03976500 -8.12722600 -5.45271900 H 0.43807800 -9.06787700 -5.70732300 C -1.44392300 2.31391600 -4.75461300 H -0.90716400 2.73593400 -3.90107100 H -0.70035600 2.03911800 -5.51273600 H -2.07887800 3.09881800 -5.17611000 C -1.44392300 2.31391600 4.75461300 H -0.70035600 2.03911800 5.51273600 H -0.90716400 2.73593400 3.90107100 H -2.07887800 3.09881800 5.17611000 C 2.23546200 -1.18810900 0.00000000 O 3.27372400 -0.74084900 0.00000000 C 3.90789700 5.30007800 0.00000000 O 4.83782300 5.94294300 0.00000000 C -3.90789700 -5.30007800 0.00000000 O -4.83782300 -5.94294300 0.00000000 C -2.23546200 1.18810900 0.00000000 O -3.27372400 0.74084900 0.00000000 148 Dm-Me-4N2 (Quintet); E(UwB97XD) = -4897.61712514 A.U. C -3.42579900 0.73012700 -4.97398600 C 1.98397000 -7.22578300 4.68892400 C -1.79179100 0.29075200 3.26766700 C 0.07291200 -6.58536500 -3.37823500 C 1.98397000 -7.22578300 -4.68892400 C -3.42579900 0.73012700 4.97398600 C 0.07291200 -6.58536500 3.37823500 C -1.79179100 0.29075200 -3.26766700 C -4.12837800 -0.41924600 -4.60414100 C 2.73438800 -6.20228000 4.10474400 C -2.47891700 -0.87426000 2.90689400 C 0.81627000 -5.55686200 -2.79317500 C 2.73438800 -6.20228000 -4.10474400 C -4.12837800 -0.41924600 4.60414100 C 0.81627000 -5.55686200 2.79317500 C -2.47891700 -0.87426000 -2.90689400 C -1.93100200 -1.73364800 1.82018400 C 0.18481300 -4.66117500 -1.78090900 C 0.18481300 -4.66117500 1.78090900 C -1.93100200 -1.73364800 -1.82018400 C -2.24649600 1.09868600 -4.31325400 C 0.64516100 -7.43114500 4.33510700 C -2.24649600 1.09868600 4.31325400 C 0.64516100 -7.43114500 -4.33510700 C -3.65777600 -1.22880200 -3.57255600 C 2.15501600 -5.36335600 3.15809000 C -3.65777600 -1.22880200 3.57255600 C 2.15501600 -5.36335600 -3.15809000 O -0.78023600 -1.42994700 1.38390100 O -0.98476400 -4.94950000 -1.38987300 O -0.98476400 -4.94950000 1.38987300 O -0.78023600 -1.42994700 -1.38390100 O -2.63234400 -2.70341700 1.40534300 O 0.86429200 -3.66865100 -1.38395900 O 0.86429200 -3.66865100 1.38395900 O -2.63234400 -2.70341700 -1.40534300 Cu 0.17391600 -2.44129000 0.00000000 Cu -1.93106000 -3.90852000 0.00000000 H -3.79753600 1.35028900 -5.78466000 H 2.44377100 -7.87450800 5.42858200 H -0.90054500 0.57593700 2.71918200 H -0.96143600 -6.71843400 -3.07893800 H 2.44377100 -7.87450800 -5.42858200 H -3.79753600 1.35028900 5.78466000 H -0.96143600 -6.71843400 3.07893800 H -0.90054500 0.57593700 -2.71918200 H -4.18655800 -2.12757800 -3.27818000 H 2.71830900 -4.55876300 2.70091100 H -4.18655800 -2.12757800 3.27818000 H 2.71830900 -4.55876300 -2.70091100 C -1.98397000 7.22578300 -4.68892400 C 3.42579900 -0.73012700 4.97398600 C -0.07291200 6.58536500 3.37823500 C 1.79179100 -0.29075200 -3.26766700 C 3.42579900 -0.73012700 -4.97398600 C -1.98397000 7.22578300 4.68892400 C 1.79179100 -0.29075200 3.26766700 C -0.07291200 6.58536500 -3.37823500 C -2.73438800 6.20228000 -4.10474400 C 4.12837800 0.41924600 4.60414100 C -0.81627000 5.55686200 2.79317500 C 2.47891700 0.87426000 -2.90689400 C 4.12837800 0.41924600 -4.60414100 C -2.73438800 6.20228000 4.10474400 C 2.47891700 0.87426000 2.90689400 C -0.81627000 5.55686200 -2.79317500 C -0.18481300 4.66117500 1.78090900 C 1.93100200 1.73364800 -1.82018400 C 1.93100200 1.73364800 1.82018400 C -0.18481300 4.66117500 -1.78090900 C -0.64516100 7.43114500 -4.33510700 C 2.24649600 -1.09868600 4.31325400 C -0.64516100 7.43114500 4.33510700 C 2.24649600 -1.09868600 -4.31325400 C -2.15501600 5.36335600 -3.15809000 C 3.65777600 1.22880200 3.57255600 C -2.15501600 5.36335600 3.15809000 C 3.65777600 1.22880200 -3.57255600 O 0.98476400 4.94950000 1.38987300 O 0.78023600 1.42994700 -1.38390100 O 0.78023600 1.42994700 1.38390100 O 0.98476400 4.94950000 -1.38987300 O -0.86429200 3.66865100 1.38395900 O 2.63234400 2.70341700 -1.40534300 O 2.63234400 2.70341700 1.40534300 O -0.86429200 3.66865100 -1.38395900 Cu 1.93106000 3.90852000 0.00000000 Cu -0.17391600 2.44129000 0.00000000 H -2.44377100 7.87450800 -5.42858200 H 3.79753600 -1.35028900 5.78466000 H 0.96143600 6.71843400 3.07893800 H 0.90054500 -0.57593700 -2.71918200 H 3.79753600 -1.35028900 -5.78466000 H -2.44377100 7.87450800 5.42858200 H 0.90054500 -0.57593700 2.71918200 H 0.96143600 6.71843400 -3.07893800 H -2.71830900 4.55876300 -2.70091100 H 4.18655800 2.12757800 3.27818000 H -2.71830900 4.55876300 2.70091100 H 4.18655800 2.12757800 -3.27818000 H 5.04247100 0.68368700 5.12451900 H 5.04247100 0.68368700 -5.12451900 H -3.77121400 6.06186100 -4.38977600 H -3.77121400 6.06186100 4.38977600 H 3.77121400 -6.06186100 4.38977600 H 3.77121400 -6.06186100 -4.38977600 H -5.04247100 -0.68368700 -5.12451900 H -5.04247100 -0.68368700 5.12451900 C 1.45121100 -2.31185900 4.72805100 H 0.70333600 -2.04315100 5.48410900 H 0.91999400 -2.73579300 3.87205000 H 2.08974800 -3.09332200 5.15058000 C 1.45121100 -2.31185900 -4.72805100 H 0.91999400 -2.73579300 -3.87205000 H 0.70333600 -2.04315100 -5.48410900 H 2.08974800 -3.09332200 -5.15058000 C 0.17128400 8.53703400 -4.96065600 H 0.50005000 9.25930200 -4.20502100 H 1.06893600 8.13805100 -5.44562200 H -0.40537300 9.08015800 -5.71472400 C 0.17128400 8.53703400 4.96065600 H 1.06893600 8.13805100 5.44562200 H 0.50005000 9.25930200 4.20502100 H -0.40537300 9.08015800 5.71472400 C -0.17128400 -8.53703400 4.96065600 H -1.06893600 -8.13805100 5.44562200 H -0.50005000 -9.25930200 4.20502100 H 0.40537300 -9.08015800 5.71472400 C -0.17128400 -8.53703400 -4.96065600 H -0.50005000 -9.25930200 -4.20502100 H -1.06893600 -8.13805100 -5.44562200 H 0.40537300 -9.08015800 -5.71472400 C -1.45121100 2.31185900 -4.72805100 H -0.91999400 2.73579300 -3.87205000 H -0.70333600 2.04315100 -5.48410900 H -2.08974800 3.09332200 -5.15058000 C -1.45121100 2.31185900 4.72805100 H -0.70333600 2.04315100 5.48410900 H -0.91999400 2.73579300 3.87205000 H -2.08974800 3.09332200 5.15058000 N 2.30084800 -1.21893100 0.00000000 N 3.33358600 -0.84094100 0.00000000 N 3.93302500 5.32430300 0.00000000 N 4.85075700 5.92985600 0.00000000 N -3.93302500 -5.32430300 0.00000000 N -4.85075700 -5.92985600 0.00000000 N -2.30084800 1.21893100 0.00000000 N -3.33358600 0.84094100 0.00000000 148 Dm-Me-4NO (Nonet); E(UwB97XD) = -4979.06341219 A.U. C -3.38615900 -1.36207900 4.40958100 C 1.84609600 7.34087000 -4.65501000 C -2.09864700 -0.38780800 -3.09795500 C -0.15233900 6.46959400 3.49354900 C 1.78900200 7.37627200 4.58405500 C -3.74953600 -0.80961000 -4.79409000 C 0.02213300 6.74721000 -3.20607600 C -1.54927400 -0.39647800 3.20024500 C -4.25437900 -0.41992500 3.84766000 C 2.54580400 6.20080500 -4.25092100 C -2.67989400 0.85967000 -2.84083100 C 0.66783600 5.64609300 2.71502100 C 2.61379700 6.56303700 3.80527500 C -4.34230000 0.42720000 -4.53247100 C 0.71449700 5.60321900 -2.80062100 C -2.40683500 0.56290100 2.65166900 C -2.07457100 1.75115200 -1.81172900 C 0.05991800 4.71329900 1.72203000 C 0.10185900 4.67650700 -1.80590500 C -1.85838200 1.57400600 1.70284800 C -2.02042400 -1.35571800 4.10293700 C 0.57705600 7.62956800 -4.13958600 C -2.61851500 -1.23234600 -4.08305000 C 0.39555200 7.34184300 4.43851800 C -3.76937000 0.55238100 2.97702200 C 1.98497400 5.32789900 -3.32365600 C -3.81066600 1.26792900 -3.55704800 C 2.05803000 5.69234600 2.87130100 O -0.97385600 1.38310200 -1.30796200 O -1.18069500 4.83576800 1.49053300 O -0.99023300 5.02536400 -1.27019600 O -0.62297100 1.48803200 1.42786700 O -2.69119700 2.81877800 -1.51221100 O 0.82273300 3.86280600 1.17768500 O 0.72201000 3.59697100 -1.56565900 O -2.64712700 2.44293100 1.22981400 Cu 0.14324700 2.46409500 -0.07616100 Cu -2.00456700 3.87545200 -0.00580000 H -3.77349100 -2.10729100 5.09853100 H 2.29219600 8.01689600 -5.37844200 H -1.23181300 -0.70165800 -2.52467800 H -1.22684600 6.41761000 3.35490700 H 2.23039200 8.04712700 5.31540000 H -4.16853400 -1.45673700 -5.55932400 H -0.95727800 6.94255700 -2.78240000 H -0.50677700 -0.40306600 2.90929700 H -4.42743900 1.29486800 2.54156500 H 2.50927000 4.43589500 -3.00086200 H -4.25568000 2.23283200 -3.34568800 H 2.68215500 5.04586800 2.26605000 C -1.84609600 -7.34087000 4.65501000 C 3.38615900 1.36207900 -4.40958100 C 0.15233900 -6.46959400 -3.49354900 C 2.09864700 0.38780800 3.09795500 C 3.74953600 0.80961000 4.79409000 C -1.78900200 -7.37627200 -4.58405500 C 1.54927400 0.39647800 -3.20024500 C -0.02213300 -6.74721000 3.20607600 C -2.54580400 -6.20080500 4.25092100 C 4.25437900 0.41992500 -3.84766000 C -0.66783600 -5.64609300 -2.71502100 C 2.67989400 -0.85967000 2.84083100 C 4.34230000 -0.42720000 4.53247100 C -2.61379700 -6.56303700 -3.80527500 C 2.40683500 -0.56290100 -2.65166900 C -0.71449700 -5.60321900 2.80062100 C -0.05991800 -4.71329900 -1.72203000 C 2.07457100 -1.75115200 1.81172900 C 1.85838200 -1.57400600 -1.70284800 C -0.10185900 -4.67650700 1.80590500 C -0.57705600 -7.62956800 4.13958600 C 2.02042400 1.35571800 -4.10293700 C -0.39555200 -7.34184300 -4.43851800 C 2.61851500 1.23234600 4.08305000 C -1.98497400 -5.32789900 3.32365600 C 3.76937000 -0.55238100 -2.97702200 C -2.05803000 -5.69234600 -2.87130100 C 3.81066600 -1.26792900 3.55704800 O 1.18069500 -4.83576800 -1.49053300 O 0.97385600 -1.38310200 1.30796200 O 0.62297100 -1.48803200 -1.42786700 O 0.99023300 -5.02536400 1.27019600 O -0.82273300 -3.86280600 -1.17768500 O 2.69119700 -2.81877800 1.51221100 O 2.64712700 -2.44293100 -1.22981400 O -0.72201000 -3.59697100 1.56565900 Cu 2.00456700 -3.87545200 0.00580000 Cu -0.14324700 -2.46409500 0.07616100 H -2.29219600 -8.01689600 5.37844200 H 3.77349100 2.10729100 -5.09853100 H 1.22684600 -6.41761000 -3.35490700 H 1.23181300 0.70165800 2.52467800 H 4.16853400 1.45673700 5.55932400 H -2.23039200 -8.04712700 -5.31540000 H 0.50677700 0.40306600 -2.90929700 H 0.95727800 -6.94255700 2.78240000 H -2.50927000 -4.43589500 3.00086200 H 4.42743900 -1.29486800 -2.54156500 H -2.68215500 -5.04586800 -2.26605000 H 4.25568000 -2.23283200 3.34568800 H 5.30972400 0.44434600 -4.09640500 H 5.21920300 -0.73493300 5.09158100 H -3.52970400 -5.99878700 4.65988000 H -3.69000900 -6.60729700 -3.93111200 H 3.52970400 5.99878700 -4.65988000 H 3.69000900 6.60729700 3.93111200 H -5.30972400 -0.44434600 4.09640500 H -5.21920300 0.73493300 -5.09158100 C 1.05246600 2.32226500 -4.73857400 H 0.47449700 1.82543700 -5.52708400 H 0.34470000 2.70052200 -3.99562300 H 1.56545200 3.17908000 -5.18362000 C 1.94702500 2.54914000 4.38220800 H 1.39806700 2.90954400 3.50928900 H 1.22968800 2.44312500 5.20541800 H 2.66944100 3.31907500 4.66961500 C 0.18682900 -8.85732500 4.57544700 H 0.49497000 -9.45682500 3.71203600 H 1.09471400 -8.58196300 5.12424300 H -0.41925900 -9.49257800 5.22766200 C 0.49187500 -8.24138200 -5.26560100 H 1.48147400 -7.79772200 -5.40926300 H 0.63208200 -9.21205100 -4.77472500 H 0.05766600 -8.42972100 -6.25227500 C -0.18682900 8.85732500 -4.57544700 H -1.09471400 8.58196300 -5.12424300 H -0.49497000 9.45682500 -3.71203600 H 0.41925900 9.49257800 -5.22766200 C -0.49187500 8.24138200 5.26560100 H -0.63208200 9.21205100 4.77472500 H -1.48147400 7.79772200 5.40926300 H -0.05766600 8.42972100 6.25227500 C -1.05246600 -2.32226500 4.73857400 H -0.34470000 -2.70052200 3.99562300 H -0.47449700 -1.82543700 5.52708400 H -1.56545200 -3.17908000 5.18362000 C -1.94702500 -2.54914000 -4.38220800 H -1.22968800 -2.44312500 -5.20541800 H -1.39806700 -2.90954400 -3.50928900 H -2.66944100 -3.31907500 -4.66961500 N 4.16524200 -5.05963200 -0.18097700 N -2.32284300 -1.30830400 0.12276700 N 2.32284300 1.30830400 -0.12276700 N -4.16524200 5.05963200 0.18097700 O 5.04928500 -4.62381900 -0.77042900 O -3.31178100 -1.88976500 0.18175700 O 3.31178100 1.88976500 -0.18175700 O -5.04928500 4.62381900 0.77042900 152 Dm-Me-4CO2 (Quintet); E(UwB97XD) = -5213.77734622 A.U. C 1.31139300 4.85699700 2.94638000 C -7.23023900 -4.69578600 -1.69901200 C 0.32008100 -2.98002800 2.32450000 C -6.50167100 3.53709700 0.09842500 C -7.37647600 4.60576100 -1.86955800 C 0.73607400 -4.57766500 4.07174100 C -6.63235800 -3.17743100 0.06615400 C 0.47439500 3.35150900 1.27098200 C 0.34084000 4.40442000 3.84371700 C -6.10441200 -4.30263400 -2.42660000 C -0.90397400 -2.64967500 2.91739900 C -5.64996900 2.76433600 -0.69846900 C -6.53611600 3.83173600 -2.67116600 C -0.47780500 -4.24248800 4.67566700 C -5.50286000 -2.78089800 -0.65565000 C -0.51574100 2.90916100 2.15726600 C -1.77800900 -1.63890600 2.26178400 C -4.71865800 1.78829600 -0.06255000 C -4.58269100 -1.75684300 -0.08481200 C -1.49023000 1.87677100 1.70094100 C 1.38628200 4.34273000 1.64518700 C -7.51084800 -4.13813500 -0.44555500 C 1.15008000 -3.95329600 2.88759600 C -7.37240300 4.46829600 -0.47483300 C -0.58194300 3.43655900 3.45291900 C -5.23640500 -3.34487100 -1.91022700 C -1.30409400 -3.27879300 4.10196000 C -5.66752600 2.91120400 -2.09019200 O -1.44987400 -1.25428400 1.10542300 O -4.87628500 1.56130400 1.17663700 O -4.90076700 -1.22225200 1.01462700 O -1.35966100 1.46323900 0.50918300 O -2.80415200 -1.23352000 2.89600200 O -3.83621900 1.25462600 -0.79312200 O -3.53170400 -1.48838100 -0.74686400 O -2.38027800 1.48009600 2.50740000 Cu -2.41860900 -0.01458200 -0.12703200 Cu -3.85774000 0.15761100 2.03118100 H 2.02114200 5.61707000 3.25953800 H -7.90081500 -5.44508300 -2.10929500 H 0.63006000 -2.46608600 1.42099500 H -6.47307000 3.40435000 1.17462400 H -8.04525800 5.32686700 -2.33048700 H 1.37194900 -5.33293800 4.52473100 H -6.81751600 -2.72590100 1.03502800 H 0.54214500 2.90401100 0.28670500 H -1.34184300 3.08160900 4.13837700 H -4.35423400 -3.03657300 -2.45874300 H -2.25193100 -3.01304500 4.55477800 H -5.00189300 2.30915300 -2.69685800 C 7.18218300 4.71642400 1.73684400 C -1.27573700 -4.87188200 -2.98528100 C 6.51363800 -3.51327000 -0.05453800 C -0.32185900 2.95962300 -2.36558700 C -0.73233500 4.54898600 -4.12156100 C 7.35947700 -4.58279200 1.92566400 C -0.46832200 -3.35140400 -1.30867700 C 6.60868600 3.19407800 -0.03281600 C 6.05035000 4.31951800 2.45310000 C -0.29168200 -4.42502600 -3.87049900 C 5.64288400 -2.74854500 0.72930800 C 0.91017100 2.63616900 -2.94580400 C 0.49010700 4.22144100 -4.71221200 C 6.49975000 -3.81679700 2.71442000 C 0.53609100 -2.91553200 -2.18235000 C 5.47330600 2.79381400 0.67752600 C 4.71574500 -1.77716000 0.08038400 C 1.78350400 1.63177000 -2.27959900 C 1.50429000 -1.88123000 -1.71719300 C 4.56296100 1.76608300 0.09760300 C 7.47801800 4.15878600 0.48695700 C -1.37317400 -4.34636200 -1.69002700 C 7.37991100 -4.44070700 0.53156800 C -1.15366100 3.92472500 -2.93988200 C 5.19142200 3.35792000 1.92872800 C 0.62313500 -3.45236600 -3.47270300 C 5.63608800 -2.89990600 2.12064600 C 1.31750300 3.26503000 -4.12795300 O 4.88565700 -1.55268200 -1.15769400 O 1.44413600 1.24622600 -1.12689400 O 1.36120500 -1.46828700 -0.52670200 O 4.89512700 1.23121600 -0.99759900 O 3.82368300 -1.24492800 0.80014200 O 2.81917300 1.23189000 -2.90166500 O 2.40166800 -1.48303200 -2.51461600 O 3.50541800 1.49517500 0.74795900 Cu 3.86935500 -0.15426400 -2.02410900 Cu 2.40572600 0.01540800 0.11871900 H 7.84550600 5.46871900 2.15339300 H -1.97908200 -5.63572200 -3.30362800 H 6.50341800 -3.37720900 -1.13069700 H -0.63615800 2.44672800 -1.46292100 H -1.36934900 5.29801700 -4.58323400 H 8.02428600 -5.30124600 2.39638000 H -0.55216900 -2.89646900 -0.32891200 H 6.80587200 2.74255400 -0.99928200 H 4.30447300 3.04721600 2.46812600 H 1.39343600 -3.10156600 -4.14864100 H 4.95508600 -2.30456800 2.71679800 H 2.27142400 3.00467100 -4.57100400 H -0.23813800 -4.83927700 -4.87112300 H 0.79649700 4.71469500 -5.62819500 H 5.84050900 4.76249300 3.42041400 H 6.50163100 -3.93953100 3.79193000 H -5.90636200 -4.74546400 -3.39645200 H -6.55734100 3.95076000 -3.74888100 H 0.30437000 4.81045000 4.84848500 H -0.77857300 -4.73587600 5.59344600 C -2.38957800 -4.85778300 -0.69968800 H -1.95383300 -5.64808600 -0.07637600 H -2.71827200 -4.05585800 -0.03276500 H -3.27239500 -5.26826900 -1.19726700 C -2.45608800 4.29064000 -2.27243500 H -2.84416000 3.44812800 -1.69405600 H -2.31736700 5.13081300 -1.58069500 H -3.21830300 4.58463100 -3.00054600 C 8.71286500 4.56741400 -0.28017000 H 9.48320500 3.78929600 -0.22444300 H 8.48642800 4.72932100 -1.33891100 H 9.14299200 5.49043800 0.11931500 C 8.32934100 -5.25317100 -0.31642400 H 7.92565100 -5.41185600 -1.32069400 H 9.29369100 -4.74219500 -0.42442800 H 8.52265900 -6.23297500 0.13092400 C -8.73964400 -4.54248500 0.33348100 H -8.50453200 -4.70107200 1.39080700 H -9.50944600 -3.76356600 0.28152200 H -9.17430300 -5.46628400 -0.05925200 C -8.30126700 5.28952100 0.38738300 H -9.26860600 4.78749300 0.50974800 H -7.88106500 5.44430200 1.38545700 H -8.49213700 6.27114700 -0.05703900 C 2.38548000 4.86242000 0.64177100 H 2.70514800 4.06540000 -0.03540600 H 1.93768200 5.65529200 0.03036800 H 3.27512400 5.27190600 1.12776100 C 2.44201100 -4.32863900 2.20512500 H 2.28685500 -5.16182100 1.50844300 H 2.83408300 -3.48607600 1.62966300 H 3.20780300 -4.63634700 2.92368400 C 3.51720700 -0.79014400 -4.99954100 C -1.93267600 -0.96171500 -3.05625200 C 1.92950200 0.93307400 3.05338500 C -3.46922000 0.78503800 5.00375200 O 4.48725300 -0.67669300 -4.35349200 O 2.58448900 -0.90898900 -5.67939200 O 1.39784100 0.23852800 2.27443800 O 2.44355200 1.59576200 3.85385400 O -1.41337200 -0.25366900 -2.28111900 O -2.43529200 -1.63761000 -3.85292000 O -4.44766900 0.67933200 4.36919300 O -2.52752700 0.89624500 5.67247700